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BDBM46244

E3L002882
Internal ID: BDB002882
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002882/BDB002882.sdf
Basic Properties
Compound ID
E3L002882
Internal ID
BDB002882
Molecular formula
C24H17ClN2O4
Molecular weight
432.863000
Exact mass
432.087685
XLogP
5.1629
TPSA
99.4200
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 20800.00000000 nM
2 activity record(s) imported
InChIKey
QXRVNDCFCHMEAR-XDHOZWIPSA-N
SMILES
N#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
Aliases
BDBM46244 (preferred) 3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (source_name) BDBM46244 (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:BDBM46244 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM46244 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID1516220 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002882/BDB002882.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002882/BDB002882.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002882/BDB002882.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002882/BDB002882.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002882/BDB002882.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM46244 EC50 20800 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM46244 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1