E3Docker 2.0

BDBM50652792

E3L065425

Internal ID: BDB065425

Activity data available Local docking-ready structure

Dock with O14965 Dock with O15143 Dock with O43684 Dock with O75083 Dock with O94822 Dock with O95835 Dock with P09874 Dock with P31146 Dock with P35606 Dock with P35637 Dock with P51617 Dock with P51948 Dock with P53621 Dock with P61962 Dock with P61964 Dock with P62877 Dock with P63151 Dock with P63244 Dock with Q05086 Dock with Q09028 Dock with Q12788 Dock with Q12933 Dock with Q13233 Dock with Q13263 Dock with Q13309 Dock with Q13347 Dock with Q13616 Dock with Q13618 Dock with Q13620 Dock with Q14258 Dock with Q14839 Dock with Q15291 Dock with Q15369 Dock with Q15386 Dock with Q16531 Dock with Q5T4S7 Dock with Q63HN8 Dock with Q6R327 Dock with Q86TM6 Dock with Q8TEQ6 Dock with Q8WZ60 Dock with Q92844 Dock with Q93034 Dock with Q99942 Dock with Q9GZL7 Dock with Q9H0A0 Dock with Q9HC35 Dock with Q9NRL2

Structure

/e3_file/ligand_db/generated/BDB065425/BDB065425.sdf

Basic Properties

Compound ID

E3L065425

Internal ID

BDB065425

Molecular formula

C26H20F3N7O

Molecular weight

503.488000

Exact mass

503.168143

XLogP

5.7484

TPSA

97.6200

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

Kd unknown 0.30200000 nM
48 activity record(s) imported

InChIKey

ZCCPLJOKGAACRT-UHFFFAOYSA-N

SMILES

Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C

Aliases

BDBM50652792 (preferred) 4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide (source_name) BDBM50652792 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O14965	AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6 Aurora kinase A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Aurora kinase A
O15143	ARPC1B;ARC41 Actin-related protein 2/3 complex subunit 1B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Actin-related protein 2/3 complex subunit 1B
O43684	BUB3 Mitotic checkpoint protein BUB3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Mitotic checkpoint protein BUB3
O75083	WDR1 WD repeat-containing protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=WD repeat-containing protein 1
O94822	LTN1;C21orf10;C21orf98;KIAA0714;RNF160;ZNF294;HSPC087 E3 ubiquitin-protein ligase listerin	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=E3 ubiquitin-protein ligase listerin
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Serine/threonine-protein kinase LATS1
P09874	PARP1;ADPRT;PPOL Poly [ADP-ribose] polymerase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Poly [ADP-ribose] polymerase 1
P31146	CORO1A;CORO1 Coronin-1A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Coronin-1A
P35606	COPB2 Coatomer subunit beta'	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Coatomer subunit beta'
P35637	FUS;TLS RNA-binding protein FUS	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=RNA-binding protein FUS
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Interleukin-1 receptor-associated kinase 1
P51948	MNAT1;CAP35;MAT1;RNF66 CDK-activating kinase assembly factor MAT1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=CDK-activating kinase assembly factor MAT1
P53621	COPA Coatomer subunit alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Coatomer subunit alpha
P61962	DCAF7;HAN11;WDR68 DDB1- and CUL4-associated factor 7	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=DDB1- and CUL4-associated factor 7
P61964	WDR5;BIG3 WD repeat-containing protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=WD repeat-containing protein 5
P62877	RBX1;RNF75;ROC1 E3 ubiquitin-protein ligase RBX1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=E3 ubiquitin-protein ligase RBX1
P63151	PPP2R2A Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B alpha isoform	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B alpha isoform
P63244	RACK1;GNB2L1;HLC7;PIG21 Small ribosomal subunit protein RACK1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Small ribosomal subunit protein RACK1
Q05086	UBE3A;E6AP;EPVE6AP;HPVE6A Ubiquitin-protein ligase E3A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Ubiquitin-protein ligase E3A
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Histone-binding protein RBBP4
Q12788	TBL3;SAZD Transducin beta-like protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Transducin beta-like protein 3
Q12933	TRAF2;TRAP3 TNF receptor-associated factor 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=TNF receptor-associated factor 2
Q13233	MAP3K1;MAPKKK1;MEKK;MEKK1 Mitogen-activated protein kinase kinase kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Mitogen-activated protein kinase kinase kinase 1
Q13263	TRIM28;KAP1;RNF96;TIF1B Transcription intermediary factor 1-beta	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Transcription intermediary factor 1-beta
Q13309	SKP2;FBXL1 S-phase kinase-associated protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=S-phase kinase-associated protein 2
Q13347	EIF3I;EIF3S2;TRIP1 Eukaryotic translation initiation factor 3 subunit I	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Eukaryotic translation initiation factor 3 subunit I
Q13616	CUL1 Cullin-1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Cullin-1
Q13618	CUL3;KIAA0617 Cullin-3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Cullin-3
Q13620	CUL4B;KIAA0695 Cullin-4B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Cullin-4B
Q14258	TRIM25;EFP;RNF147;ZNF147 E3 ubiquitin/ISG15 ligase TRIM25	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=E3 ubiquitin/ISG15 ligase TRIM25
Q14839	CHD4 Chromodomain-helicase-DNA-binding protein 4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Chromodomain-helicase-DNA-binding protein 4
Q15291	RBBP5;RBQ3 Retinoblastoma-binding protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Retinoblastoma-binding protein 5
Q15369	ELOC;TCEB1 Elongin-C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Elongin-C
Q15386	UBE3C;KIAA0010;KIAA10 Ubiquitin-protein ligase E3C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Ubiquitin-protein ligase E3C
Q16531	DDB1;XAP1 DNA damage-binding protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=DNA damage-binding protein 1
Q5T4S7	UBR4;KIAA0462;KIAA1307;RBAF600;ZUBR1 E3 ubiquitin-protein ligase UBR4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=E3 ubiquitin-protein ligase UBR4
Q63HN8	RNF213;ALO17;C17orf27;KIAA1554;KIAA1618;MYSTR E3 ubiquitin-protein ligase RNF213	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=E3 ubiquitin-protein ligase RNF213
Q6R327	RICTOR;KIAA1999 Rapamycin-insensitive companion of mTOR	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Rapamycin-insensitive companion of mTOR
Q86TM6	SYVN1;HRD1;KIAA1810 E3 ubiquitin-protein ligase synoviolin	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=E3 ubiquitin-protein ligase synoviolin
Q8TEQ6	GEMIN5 Gem-associated protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Gem-associated protein 5
Q8WZ60	KLHL6 Kelch-like protein 6	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Kelch-like protein 6
Q92844	TANK;ITRAF;TRAF2 TRAF family member-associated NF-kappa-B activator	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=TRAF family member-associated NF-kappa-B activator
Q93034	CUL5;VACM1 Cullin-5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Cullin-5
Q99942	RNF5;G16;NG2;RMA1 E3 ubiquitin-protein ligase RNF5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=E3 ubiquitin-protein ligase RNF5
Q9GZL7	WDR12 Ribosome biogenesis protein WDR12	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Ribosome biogenesis protein WDR12
Q9H0A0	NAT10;ALP;KIAA1709 RNA cytidine acetyltransferase	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=RNA cytidine acetyltransferase
Q9HC35	EML4;C2orf2;EMAPL4 Echinoderm microtubule-associated protein-like 4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Echinoderm microtubule-associated protein-like 4
Q9NRL2	BAZ1A;ACF1;WCRF180;HSPC317 Bromodomain adjacent to zinc finger domain protein 1A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50652792	medium ; target=Bromodomain adjacent to zinc finger domain protein 1A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50652792	Open	-	10.7270/Q22N5711 PMID: 29928781
PubChem	CID16747388	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065425/BDB065425.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065425/BDB065425.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065425/BDB065425.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065425/BDB065425.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065425/BDB065425.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Actin-related protein 2/3 complex subunit 1B O15143 E3 ligase component	BindingDB:BDBM50652792	Kd	107052 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50652792	Kd	2225 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Bromodomain adjacent to zinc finger domain protein 1A Q9NRL2 E3 ligase component	BindingDB:BDBM50652792	Kd	532 nM	Moderate	DOI: 10.7270/Q22N5711 PMID: 29928781	1
CDK-activating kinase assembly factor MAT1 P51948 E3 ligase component	BindingDB:BDBM50652792	Kd	8.5 nM	Very high	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Chromodomain-helicase-DNA-binding protein 4 Q14839 E3 ligase component	BindingDB:BDBM50652792	Kd	1.9 nM	Very high	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Coatomer subunit alpha P53621 E3 ligase component	BindingDB:BDBM50652792	Kd	127 nM	Moderate	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Coatomer subunit beta' P35606 E3 ligase component	BindingDB:BDBM50652792	Kd	17 nM	High	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Coronin-1A P31146 E3 ligase component	BindingDB:BDBM50652792	Kd	16463 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Cullin-1 Q13616 E3 ligase component	BindingDB:BDBM50652792	Kd	0.443 nM	Very high	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Cullin-3 Q13618 E3 ligase component	BindingDB:BDBM50652792	Kd	15 nM	High	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Cullin-4B Q13620 E3 ligase component	BindingDB:BDBM50652792	Kd	1763 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Cullin-5 Q93034 E3 ligase component	BindingDB:BDBM50652792	Kd	464 nM	Moderate	DOI: 10.7270/Q22N5711 PMID: 29928781	1
DDB1- and CUL4-associated factor 7 P61962 E3 ligase component	BindingDB:BDBM50652792	Kd	1006 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
DNA damage-binding protein 1 Q16531 E3 ligase component	BindingDB:BDBM50652792	Kd	122 nM	Moderate	DOI: 10.7270/Q22N5711 PMID: 29928781	1
E3 ubiquitin-protein ligase listerin O94822 E3 ligase component	BindingDB:BDBM50652792	Kd	28423 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
E3 ubiquitin-protein ligase RBX1 P62877 E3 ligase component	BindingDB:BDBM50652792	Kd	2975 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
E3 ubiquitin-protein ligase RNF213 Q63HN8 E3 ligase component	BindingDB:BDBM50652792	Kd	53781 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
E3 ubiquitin-protein ligase RNF5 Q99942 E3 ligase component	BindingDB:BDBM50652792	Kd	23237 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
E3 ubiquitin-protein ligase synoviolin Q86TM6 E3 ligase component	BindingDB:BDBM50652792	Kd	162 nM	Moderate	DOI: 10.7270/Q22N5711 PMID: 29928781	1
E3 ubiquitin-protein ligase UBR4 Q5T4S7 E3 ligase component	BindingDB:BDBM50652792	Kd	3.7 nM	Very high	DOI: 10.7270/Q22N5711 PMID: 29928781	1
E3 ubiquitin/ISG15 ligase TRIM25 Q14258 E3 ligase component	BindingDB:BDBM50652792	Kd	401072 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Echinoderm microtubule-associated protein-like 4 Q9HC35 E3 ligase component	BindingDB:BDBM50652792	Kd	761 nM	Moderate	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Elongin-C Q15369 E3 ligase component	BindingDB:BDBM50652792	Kd	122110 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Eukaryotic translation initiation factor 3 subunit I Q13347 E3 ligase component	BindingDB:BDBM50652792	Kd	108 nM	Moderate	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Gem-associated protein 5 Q8TEQ6 E3 ligase component	BindingDB:BDBM50652792	Kd	104556 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Histone-binding protein RBBP4 Q09028 E3 ligase component	BindingDB:BDBM50652792	Kd	11021 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM50652792	Kd	8919 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Kelch-like protein 6 Q8WZ60 E3 ligase component	BindingDB:BDBM50652792	Kd	42 nM	High	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM50652792	Kd	3534 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Mitotic checkpoint protein BUB3 O43684 E3 ligase component	BindingDB:BDBM50652792	Kd	5.3 nM	Very high	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50652792	Kd	7106 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Rapamycin-insensitive companion of mTOR Q6R327 E3 ligase component	BindingDB:BDBM50652792	Kd	10143 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Retinoblastoma-binding protein 5 Q15291 E3 ligase component	BindingDB:BDBM50652792	Kd	21199 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Ribosome biogenesis protein WDR12 Q9GZL7 E3 ligase component	BindingDB:BDBM50652792	Kd	1.2 nM	Very high	DOI: 10.7270/Q22N5711 PMID: 29928781	1
RNA cytidine acetyltransferase Q9H0A0 E3 ligase component	BindingDB:BDBM50652792	Kd	0.302 nM	Very high	DOI: 10.7270/Q22N5711 PMID: 29928781	1
RNA-binding protein FUS P35637 E3 ligase component	BindingDB:BDBM50652792	Kd	17 nM	High	DOI: 10.7270/Q22N5711 PMID: 29928781	1
S-phase kinase-associated protein 2 Q13309 E3 ligase component	BindingDB:BDBM50652792	Kd	4381 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM50652792	Kd	1.5 nM	Very high	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B alpha isoform P63151 E3 ligase component	BindingDB:BDBM50652792	Kd	3676 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Small ribosomal subunit protein RACK1 P63244 E3 ligase component	BindingDB:BDBM50652792	Kd	2871 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
TNF receptor-associated factor 2 Q12933 E3 ligase component	BindingDB:BDBM50652792	Kd	2585 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
TRAF family member-associated NF-kappa-B activator Q92844 E3 ligase component	BindingDB:BDBM50652792	Kd	8501 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Transcription intermediary factor 1-beta Q13263 E3 ligase component	BindingDB:BDBM50652792	Kd	59217 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Transducin beta-like protein 3 Q12788 E3 ligase component	BindingDB:BDBM50652792	Kd	3142 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Ubiquitin-protein ligase E3A Q05086 E3 ligase component	BindingDB:BDBM50652792	Kd	6777 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
Ubiquitin-protein ligase E3C Q15386 E3 ligase component	BindingDB:BDBM50652792	Kd	12 nM	High	DOI: 10.7270/Q22N5711 PMID: 29928781	1
WD repeat-containing protein 1 O75083 E3 ligase component	BindingDB:BDBM50652792	Kd	2688 nM	Low	DOI: 10.7270/Q22N5711 PMID: 29928781	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50652792	Kd	53 nM	High	DOI: 10.7270/Q22N5711 PMID: 29928781	1