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BDBM83921

E3L003659
Internal ID: BDB003659
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003659/BDB003659.sdf
Basic Properties
Compound ID
E3L003659
Internal ID
BDB003659
Molecular formula
C17H21ClN2O2
Molecular weight
320.820000
Exact mass
320.129156
XLogP
4.3386
TPSA
56.0600
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 11700.00000000 nM
2 activity record(s) imported
InChIKey
OKMOEYWHXMQBFO-UHFFFAOYSA-N
SMILES
CCN(CC)CCC=Nc1c(Cl)c(O)c2ccccc2c1O
Aliases
BDBM83921 (preferred) 2-Chloro-3-[3-(diethylamino)propylamino]-1,4-naphthoquinone (source_name) BDBM83921 (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:BDBM83921 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83921 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91898866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCC=Nc1c(Cl)c(O)c2ccccc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003659/BDB003659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003659/BDB003659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003659/BDB003659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003659/BDB003659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003659/BDB003659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83921 IC50 11700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83921 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1