E3Docker 2.0

BDBM50365463

E3L054155

Internal ID: BDB054155

Activity data available Local docking-ready structure

Dock with O14497 Dock with O14965 Dock with O15143 Dock with O43172 Dock with O96028 Dock with P09874 Dock with P14373 Dock with P29590 Dock with P31146 Dock with P54198 Dock with P61964 Dock with Q09472 Dock with Q12789 Dock with Q13112 Dock with Q14145 Dock with Q14258 Dock with Q14839 Dock with Q149N8 Dock with Q15291 Dock with Q15542 Dock with Q16576 Dock with Q6UXN9 Dock with Q86WB0 Dock with Q8N2W9 Dock with Q8N7H5 Dock with Q8N806 Dock with Q8TAF3 Dock with Q8TEQ6 Dock with Q92793 Dock with Q96RE7 Dock with Q96T88 Dock with Q9BQ67 Dock with Q9BYB4 Dock with Q9BZ95 Dock with Q9C0J8 Dock with Q9GZS3 Dock with Q9H7D7 Dock with Q9NNW5

Structure

/e3_file/ligand_db/generated/BDB054155/BDB054155.sdf

Basic Properties

Compound ID

E3L054155

Internal ID

BDB054155

Molecular formula

C22H22ClN5O2

Molecular weight

423.904000

Exact mass

423.146203

XLogP

3.6560

TPSA

81.4000

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

30 / 4

Activity summary

IC50 unknown 0.00000000 nM
49 activity record(s) imported

InChIKey

AAAQFGUYHFJNHI-SFHVURJKSA-N

SMILES

CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21

Aliases

BDBM50365463 (preferred) (4S)-6-(4-Chlorophenyl)-N-ethyl-8-methoxy-1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-4-acetamide (source_name) BDBM50365463 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O14497	ARID1A;BAF250;BAF250A;C1orf4;OSA1;SMARCF1 AT-rich interactive domain-containing protein 1A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=AT-rich interactive domain-containing protein 1A
O14965	AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6 Aurora kinase A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Aurora kinase A
O15143	ARPC1B;ARC41 Actin-related protein 2/3 complex subunit 1B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Actin-related protein 2/3 complex subunit 1B
O43172	PRPF4;PRP4 U4/U6 small nuclear ribonucleoprotein Prp4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=U4/U6 small nuclear ribonucleoprotein Prp4
O96028	NSD2;KIAA1090;MMSET;TRX5;WHSC1 Histone-lysine N-methyltransferase NSD2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Histone-lysine N-methyltransferase NSD2
P09874	PARP1;ADPRT;PPOL Poly [ADP-ribose] polymerase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Poly [ADP-ribose] polymerase 1
P14373	TRIM27;RFP;RNF76 Zinc finger protein RFP	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Zinc finger protein RFP
P29590	PML;MYL;PP8675;RNF71;TRIM19 Protein PML	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Protein PML
P31146	CORO1A;CORO1 Coronin-1A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Coronin-1A
P54198	HIRA;DGCR1;HIR;TUPLE1 Protein HIRA	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Protein HIRA
P61964	WDR5;BIG3 WD repeat-containing protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=WD repeat-containing protein 5
Q09472	EP300;P300 Histone acetyltransferase p300	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Histone acetyltransferase p300
Q12789	GTF3C1 General transcription factor 3C polypeptide 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=General transcription factor 3C polypeptide 1
Q13112	CHAF1B;CAF1A;CAF1P60;MPHOSPH7;MPP7 Chromatin assembly factor 1 subunit B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Chromatin assembly factor 1 subunit B
Q14145	KEAP1;INRF2;KIAA0132;KLHL19 Kelch-like ECH-associated protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Kelch-like ECH-associated protein 1
Q14258	TRIM25;EFP;RNF147;ZNF147 E3 ubiquitin/ISG15 ligase TRIM25	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=E3 ubiquitin/ISG15 ligase TRIM25
Q14839	CHD4 Chromodomain-helicase-DNA-binding protein 4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=ATP-dependent chromatin remodeler CHD4
Q149N8	SHPRH;KIAA2023 E3 ubiquitin-protein ligase SHPRH	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=E3 ubiquitin-protein ligase SHPRH
Q15291	RBBP5;RBQ3 Retinoblastoma-binding protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Retinoblastoma-binding protein 5
Q15542	TAF5;TAF2D Transcription initiation factor TFIID subunit 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Transcription initiation factor TFIID subunit 5
Q16576	RBBP7;RBAP46 Histone-binding protein RBBP7	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Histone-binding protein RBBP7
Q6UXN9	WDR82;SWD2;TMEM113;WDR82A;UNQ9342/PRO34047 WD repeat-containing protein 82	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=WD repeat-containing protein 82
Q86WB0	ZC3HC1;NIPA;HSPC216 Zinc finger C3HC-type protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Zinc finger C3HC-type protein 1
Q8N2W9	PIAS4;PIASG E3 SUMO-protein ligase PIAS4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=E3 SUMO-protein ligase PIAS4
Q8N7H5	PAF1;PD2 RNA polymerase II-associated factor 1 homolog	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=RNA polymerase II-associated factor 1 homolog
Q8N806	UBR7;C14orf130 Putative E3 ubiquitin-protein ligase UBR7	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Putative E3 ubiquitin-protein ligase UBR7
Q8TAF3	WDR48;KIAA1449;UAF1 WD repeat-containing protein 48	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=WD repeat-containing protein 48
Q8TEQ6	GEMIN5 Gem-associated protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Gem-associated protein 5
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=CREB-binding protein
Q96RE7	NACC1;BTBD14B;NAC1 Nucleus accumbens-associated protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Nucleus accumbens-associated protein 1
Q96T88	UHRF1;ICBP90;NP95;RNF106 E3 ubiquitin-protein ligase UHRF1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=E3 ubiquitin-protein ligase UHRF1
Q9BQ67	GRWD1;GRWD;KIAA1942;WDR28 Glutamate-rich WD repeat-containing protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Glutamate-rich WD repeat-containing protein 1
Q9BYB4	GNB1L;GY2;KIAA1645;WDR14;FKSG1 Guanine nucleotide-binding protein subunit beta-like protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Guanine nucleotide-binding protein subunit beta-like protein 1
Q9BZ95	NSD3;WHSC1L1;DC28 Histone-lysine N-methyltransferase NSD3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Histone-lysine N-methyltransferase NSD3
Q9C0J8	WDR33;WDC146 pre-mRNA 3' end processing protein WDR33	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=pre-mRNA 3' end processing protein WDR33
Q9GZS3	SKIC8;WDR61 Superkiller complex protein 8	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=Superkiller complex protein 8
Q9H7D7	WDR26;CDW2;MIP2;PRO0852 WD repeat-containing protein 26	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=WD repeat-containing protein 26
Q9NNW5	WDR6 tRNA (34-2'-O)-methyltransferase regulator WDR6	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50365463	medium ; target=tRNA (34-2'-O)-methyltransferase regulator WDR6

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50365463	Open	-	10.7270/Q2PV6R35; 10.1016/j.bmc.2021.116015; 10.1021/acs.jmedchem.5b00613 PMID: 21964340; 33549905; 26080064
PubChem	CID46943432	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054155/BDB054155.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054155/BDB054155.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054155/BDB054155.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054155/BDB054155.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054155/BDB054155.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:BDBM50365463	IC50	10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
AT-rich interactive domain-containing protein 1A O14497 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
ATP-dependent chromatin remodeler CHD4 Q14839 E3 ligase component	BindingDB:BDBM50365463	IC50	80 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Chromatin assembly factor 1 subunit B Q13112 E3 ligase component	BindingDB:BDBM50365463	IC50	10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Coronin-1A P31146 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50365463	Kd	>10000 nM	Low	DOI: 10.1021/acs.jmedchem.5b00613 PMID: 26080064	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50365463	Kd	83000 nM	Low	DOI: 10.1016/j.bmc.2021.116015 PMID: 33549905	1
E3 SUMO-protein ligase PIAS4 Q8N2W9 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
E3 ubiquitin-protein ligase SHPRH Q149N8 E3 ligase component	BindingDB:BDBM50365463	IC50	2860 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
E3 ubiquitin/ISG15 ligase TRIM25 Q14258 E3 ligase component	BindingDB:BDBM50365463	IC50	10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Gem-associated protein 5 Q8TEQ6 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
General transcription factor 3C polypeptide 1 Q12789 E3 ligase component	BindingDB:BDBM50365463	IC50	70 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Glutamate-rich WD repeat-containing protein 1 Q9BQ67 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Guanine nucleotide-binding protein subunit beta-like protein 1 Q9BYB4 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50365463	Kd	71000 nM	Low	DOI: 10.1016/j.bmc.2021.116015 PMID: 33549905	1
Histone-binding protein RBBP7 Q16576 E3 ligase component	BindingDB:BDBM50365463	IC50	780 nM	Moderate	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50365463	IC50	120 nM	Moderate	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50365463	Kd	51 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50365463	IC50	100 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50365463	Kd	30 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Nucleus accumbens-associated protein 1 Q96RE7 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50365463	IC50	0 nM	Very high	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
pre-mRNA 3' end processing protein WDR33 Q9C0J8 E3 ligase component	BindingDB:BDBM50365463	IC50	1090 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Protein HIRA P54198 E3 ligase component	BindingDB:BDBM50365463	IC50	1750 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Protein PML P29590 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Putative E3 ubiquitin-protein ligase UBR7 Q8N806 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Retinoblastoma-binding protein 5 Q15291 E3 ligase component	BindingDB:BDBM50365463	IC50	80 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Retinoblastoma-binding protein 5 Q15291 E3 ligase component	BindingDB:BDBM50365463	Kd	63 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
RNA polymerase II-associated factor 1 homolog Q8N7H5 E3 ligase component	BindingDB:BDBM50365463	IC50	80 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
RNA polymerase II-associated factor 1 homolog Q8N7H5 E3 ligase component	BindingDB:BDBM50365463	Kd	65 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
RNA polymerase II-associated factor 1 homolog Q8N7H5 E3 ligase component	BindingDB:BDBM50365463	Kd	78 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Superkiller complex protein 8 Q9GZS3 E3 ligase component	BindingDB:BDBM50365463	IC50	90 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Superkiller complex protein 8 Q9GZS3 E3 ligase component	BindingDB:BDBM50365463	Kd	60 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Superkiller complex protein 8 Q9GZS3 E3 ligase component	BindingDB:BDBM50365463	Kd	69 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Transcription initiation factor TFIID subunit 5 Q15542 E3 ligase component	BindingDB:BDBM50365463	IC50	670 nM	Moderate	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
tRNA (34-2'-O)-methyltransferase regulator WDR6 Q9NNW5 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
U4/U6 small nuclear ribonucleoprotein Prp4 O43172 E3 ligase component	BindingDB:BDBM50365463	IC50	220 nM	Moderate	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
WD repeat-containing protein 26 Q9H7D7 E3 ligase component	BindingDB:BDBM50365463	IC50	140 nM	Moderate	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
WD repeat-containing protein 48 Q8TAF3 E3 ligase component	BindingDB:BDBM50365463	IC50	80 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
WD repeat-containing protein 48 Q8TAF3 E3 ligase component	BindingDB:BDBM50365463	Kd	31 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50365463	IC50	120 nM	Moderate	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50365463	Kd	63 nM	High	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
WD repeat-containing protein 82 Q6UXN9 E3 ligase component	BindingDB:BDBM50365463	IC50	340 nM	Moderate	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
WD repeat-containing protein 82 Q6UXN9 E3 ligase component	BindingDB:BDBM50365463	Kd	169 nM	Moderate	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Zinc finger C3HC-type protein 1 Q86WB0 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1
Zinc finger protein RFP P14373 E3 ligase component	BindingDB:BDBM50365463	IC50	>10000 nM	Low	DOI: 10.7270/Q2PV6R35 PMID: 21964340	1