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BDBM50600

E3L002933
Internal ID: BDB002933
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002933/BDB002933.sdf
Basic Properties
Compound ID
E3L002933
Internal ID
BDB002933
Molecular formula
C18H18ClNO3
Molecular weight
331.799000
Exact mass
331.097521
XLogP
3.6972
TPSA
54.4500
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 3120.00000000 nM
2 activity record(s) imported
InChIKey
NVNGUFUOKYOUJL-UHFFFAOYSA-N
SMILES
CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
Aliases
BDBM50600 (preferred) N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexylacetamide (source_name) BDBM50600 (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:BDBM50600 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50600 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID282594 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002933/BDB002933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002933/BDB002933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002933/BDB002933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002933/BDB002933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002933/BDB002933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50600 IC50 3120 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50600 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1