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BDBM83998

E3L003735
Internal ID: BDB003735
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003735/BDB003735.sdf
Basic Properties
Compound ID
E3L003735
Internal ID
BDB003735
Molecular formula
C21H17BrN2O3
Molecular weight
425.282000
Exact mass
424.042255
XLogP
4.7587
TPSA
83.0900
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 22900.00000000 nM
2 activity record(s) imported
InChIKey
SDCHITMWRYRRFA-UHFFFAOYSA-N
SMILES
N#CCCn1cc(C(CC(=O)c2ccc(Br)cc2)C(=O)O)c2ccccc21
Aliases
BDBM83998 (preferred) 4-(4-Bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid (source_name) BDBM83998 (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:BDBM83998 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83998 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID5308016 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CCCn1cc(C(CC(=O)c2ccc(Br)cc2)C(=O)O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003735/BDB003735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003735/BDB003735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003735/BDB003735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003735/BDB003735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003735/BDB003735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83998 EC50 22900 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83998 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1