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BDBM83876

E3L003614
Internal ID: BDB003614
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003614/BDB003614.sdf
Basic Properties
Compound ID
E3L003614
Internal ID
BDB003614
Molecular formula
C20H26N2O2
Molecular weight
326.440000
Exact mass
326.199428
XLogP
3.8454
TPSA
53.1700
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 13600.00000000 nM
2 activity record(s) imported
InChIKey
XHPZESBNJWINIK-UHFFFAOYSA-N
SMILES
CC(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)C1CCCCC1
Aliases
BDBM83876 (preferred) N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-propan-2-ylcyclohexanecarboxamide (source_name) BDBM83876 (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:BDBM83876 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83876 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID664599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003614/BDB003614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003614/BDB003614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003614/BDB003614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003614/BDB003614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003614/BDB003614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83876 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83876 IC50 13600 nM Low DOI: 10.7270/Q2JS9NZB 1