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BDBM79232

E3L003506
Internal ID: BDB003506
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003506/BDB003506.sdf
Basic Properties
Compound ID
E3L003506
Internal ID
BDB003506
Molecular formula
C24H27N3O2
Molecular weight
389.499000
Exact mass
389.210327
XLogP
4.3118
TPSA
65.2000
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
UBJOTTXAKAJINM-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)cc1
Aliases
BDBM79232 (preferred) N-[2-keto-2-(p-toluidino)ethyl]-N,6-dimethyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (source_name) BDBM79232 (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:BDBM79232 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79232 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID18283398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003506/BDB003506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003506/BDB003506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003506/BDB003506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003506/BDB003506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003506/BDB003506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79232 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79232 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1