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BDBM83913

E3L003651
Internal ID: BDB003651
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003651/BDB003651.sdf
Basic Properties
Compound ID
E3L003651
Internal ID
BDB003651
Molecular formula
C22H21ClN4O4
Molecular weight
440.887000
Exact mass
440.125133
XLogP
3.9330
TPSA
106.2700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 798.00000000 nM
2 activity record(s) imported
InChIKey
DNQFKJQJWLOPJZ-UHFFFAOYSA-N
SMILES
O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
Aliases
BDBM83913 (preferred) 4-chloro-3-nitro-N'-[3-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)propanoyl]benzohydrazide (source_name) BDBM83913 (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:BDBM83913 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83913 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4422714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003651/BDB003651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003651/BDB003651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003651/BDB003651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003651/BDB003651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003651/BDB003651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83913 IC50 798 nM Moderate DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83913 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1