< Back to small molecule database

BDBM191603

E3L008001
Internal ID: BDB008001
Activity data available Local docking-ready structure
Dock with P29375 Dock with P41229 Dock with Q9BY66
Structure
/e3_file/ligand_db/generated/BDB008001/BDB008001.sdf
Basic Properties
Compound ID
E3L008001
Internal ID
BDB008001
Molecular formula
C21H19N3O3
Molecular weight
361.401000
Exact mass
361.142641
XLogP
2.9027
TPSA
81.1800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 1800.00000000 nM
8 activity record(s) imported
InChIKey
LTHOPIBLRVRXLD-UHFFFAOYSA-N
SMILES
COC(=O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1
Aliases
BDBM191603 (preferred) methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4) (source_name) BDBM191603 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM191603 medium
; target=Lysine-specific demethylase 5A
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM191603 medium
; target=Lysine-specific demethylase 5C
Q9BY66 KDM5D;HY;HYA;JARID1D;KIAA0234;SMCY
Lysine-specific demethylase 5D		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM191603 medium
; target=Lysine-specific demethylase 5D
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191603 Open - 10.7270/Q2N01BRW; 10.1016/j.chembiol.2016.06.006 PMID: 34555614; 27427228
PubChem CID121595845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008001/BDB008001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008001/BDB008001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008001/BDB008001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008001/BDB008001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008001/BDB008001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM191603 IC50 1800 nM Low DOI: 10.1016/j.chembiol.2016.06.006
PMID: 27427228 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM191603 IC50 >200000 nM Low DOI: 10.1016/j.chembiol.2016.06.006
PMID: 27427228 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM191603 IC50 >200000 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM191603 Kd 7000 nM Low DOI: 10.1016/j.chembiol.2016.06.006
PMID: 27427228 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM191603 IC50 450000 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM191603 IC50 3700 nM Low DOI: 10.1016/j.chembiol.2016.06.006
PMID: 27427228 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM191603 IC50 >450000 nM Low DOI: 10.1016/j.chembiol.2016.06.006
PMID: 27427228 		1
Lysine-specific demethylase 5D
Q9BY66
E3 ligase component 		BindingDB:BDBM191603 IC50 >470000 nM Low DOI: 10.1016/j.chembiol.2016.06.006
PMID: 27427228 		1