E3Docker 2.0

Lly-507

E3L045361

Internal ID: BDB045361

Activity data available Local docking-ready structure

Dock with O14965 Dock with O43172 Dock with O95835 Dock with P37231 Dock with P51617 Dock with Q07869 Dock with Q13233 Dock with Q92630

Structure

/e3_file/ligand_db/generated/BDB045361/BDB045361.sdf

Basic Properties

Compound ID

E3L045361

Internal ID

BDB045361

Molecular formula

C36H42N6O

Molecular weight

574.773000

Exact mass

574.342010

XLogP

5.5263

TPSA

67.5400

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

43 / 6

Activity summary

IC50 > 10000.00000000 nM
8 activity record(s) imported

InChIKey

PNYRDVBFYVDJJI-UHFFFAOYSA-N

SMILES

Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12

Aliases

BDBM50075102 (preferred) Lly-507 (source_name) BDBM50075102 (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:BDBM50075102	medium ; target=Aurora kinase A
O43172	PRPF4;PRP4 U4/U6 small nuclear ribonucleoprotein Prp4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50075102	medium ; target=U4/U6 small nuclear ribonucleoprotein Prp4
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50075102	medium ; target=Serine/threonine-protein kinase LATS1
P37231	PPARG;NR1C3 Peroxisome proliferator-activated receptor gamma	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50075102	medium ; target=Peroxisome proliferator-activated receptor gamma
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50075102	medium ; target=Interleukin-1 receptor-associated kinase 1
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50075102	medium ; target=Peroxisome proliferator-activated receptor alpha
Q13233	MAP3K1;MAPKKK1;MEKK;MEKK1 Mitogen-activated protein kinase kinase kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50075102	medium ; target=Mitogen-activated protein kinase kinase kinase 1
Q92630	DYRK2 Dual specificity tyrosine-phosphorylation-regulated kinase 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50075102	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50075102	Open	-	10.7270/Q2K93D94 PMID: 25825497
PubChem	CID91623361	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045361/BDB045361.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045361/BDB045361.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045361/BDB045361.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045361/BDB045361.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045361/BDB045361.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50075102	IC50	>20000 nM	Low	DOI: 10.7270/Q2K93D94 PMID: 25825497	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50075102	IC50	>20000 nM	Low	DOI: 10.7270/Q2K93D94 PMID: 25825497	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM50075102	IC50	>20000 nM	Low	DOI: 10.7270/Q2K93D94 PMID: 25825497	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM50075102	IC50	>20000 nM	Low	DOI: 10.7270/Q2K93D94 PMID: 25825497	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50075102	IC50	>10000 nM	Low	DOI: 10.7270/Q2K93D94 PMID: 25825497	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50075102	IC50	>10000 nM	Low	DOI: 10.7270/Q2K93D94 PMID: 25825497	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM50075102	IC50	>20000 nM	Low	DOI: 10.7270/Q2K93D94 PMID: 25825497	1
U4/U6 small nuclear ribonucleoprotein Prp4 O43172 E3 ligase component	BindingDB:BDBM50075102	IC50	>20000 nM	Low	DOI: 10.7270/Q2K93D94 PMID: 25825497	1