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BDBM83901

E3L003639
Internal ID: BDB003639
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003639/BDB003639.sdf
Basic Properties
Compound ID
E3L003639
Internal ID
BDB003639
Molecular formula
C24H28N2O2
Molecular weight
376.500000
Exact mass
376.215078
XLogP
4.6244
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 7340.00000000 nM
2 activity record(s) imported
InChIKey
GTJRZYCHIYIBQH-UHFFFAOYSA-N
SMILES
CC(C)CCC(C)NC=C1C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
Aliases
BDBM83901 (preferred) BDBM83901 (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:BDBM83901 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83901 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCC(C)NC=C1C(=O)N(Cc2ccccc2)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003639/BDB003639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003639/BDB003639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003639/BDB003639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003639/BDB003639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003639/BDB003639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83901 IC50 7340 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83901 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1