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BDBM50498665

E3L057883
Internal ID: BDB057883
Activity data available Local docking-ready structure
Dock with P29375 Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057883/BDB057883.sdf
Basic Properties
Compound ID
E3L057883
Internal ID
BDB057883
Molecular formula
C17H13ClN4
Molecular weight
308.772000
Exact mass
308.082874
XLogP
3.9945
TPSA
50.1700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 230.00000000 nM
5 activity record(s) imported
InChIKey
YHHFKWKMXWRVTJ-OQKWZONESA-N
SMILES
Clc1ccc(N/N=C(\c2ccccc2)c2ccccn2)nc1
Aliases
BDBM50498665 (preferred) 5-Chloro-2-{2-[phenyl(pyridin-2-yl)methylidene]hydrazin-1-yl}pyridine (source_name) BDBM50498665 (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:BDBM50498665 medium
; target=Lysine-specific demethylase 5A
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50498665 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50498665 Open - 10.1039/C4MD00291A; 10.7270/Q2W95F76; 10.7270/Q2N01BRW; 10.1016/j.ejmech.2018.10.040; 10.7270/Q2NK3K7P PMID: 26682034; 35838529; 34555614; 30343192; 32883639
PubChem CID6519698 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(N/N=C(\c2ccccc2)c2ccccn2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057883/BDB057883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057883/BDB057883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057883/BDB057883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057883/BDB057883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057883/BDB057883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50498665 IC50 230 nM Moderate DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50498665 IC50 230 nM Moderate DOI: 10.7270/Q2W95F76
PMID: 35838529 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50498665 IC50 251 nM Moderate DOI: 10.1039/C4MD00291A
PMID: 26682034 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50498665 IC50 42000 nM Low DOI: 10.7270/Q2NK3K7P
PMID: 32883639 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50498665 IC50 42000 nM Low DOI: 10.1016/j.ejmech.2018.10.040
PMID: 30343192 		1