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BDBM50643

E3L002938
Internal ID: BDB002938
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002938/BDB002938.sdf
Basic Properties
Compound ID
E3L002938
Internal ID
BDB002938
Molecular formula
C18H13NO3
Molecular weight
291.306000
Exact mass
291.089543
XLogP
3.2753
TPSA
48.3000
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 19300.00000000 nM
2 activity record(s) imported
InChIKey
NJELFFLROCNKMT-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O
Aliases
BDBM50643 (preferred) 1H-Benzo[a]carbazole-1,4(11H)-dione, 8-methoxy-11-methyl- (source_name) BDBM50643 (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:BDBM50643 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50643 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID369539 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002938/BDB002938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002938/BDB002938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002938/BDB002938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002938/BDB002938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002938/BDB002938.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50643 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50643 IC50 19300 nM Low DOI: 10.7270/Q2JS9NZB 1