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BDBM55880

E3L003009
Internal ID: BDB003009
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003009/BDB003009.sdf
Basic Properties
Compound ID
E3L003009
Internal ID
BDB003009
Molecular formula
C19H16ClN3O
Molecular weight
337.810000
Exact mass
337.098190
XLogP
4.4307
TPSA
68.0100
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 9950.00000000 nM
2 activity record(s) imported
InChIKey
MLKVGBZASWPPOU-RMKNXTFCSA-N
SMILES
Cc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2n1
Aliases
BDBM55880 (preferred) (E)-N-(4-amino-2-methylquinolin-6-yl)-3-(2-chlorophenyl)prop-2-enamide (source_name) BDBM55880 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM55880 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM55880 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID5773323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003009/BDB003009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003009/BDB003009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003009/BDB003009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003009/BDB003009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003009/BDB003009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM55880 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM55880 IC50 9950 nM Low DOI: 10.7270/Q2JS9NZB 1