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BDBM81149

E3L003603
Internal ID: BDB003603
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003603/BDB003603.sdf
Basic Properties
Compound ID
E3L003603
Internal ID
BDB003603
Molecular formula
C18H16N4
Molecular weight
288.354000
Exact mass
288.137497
XLogP
4.0907
TPSA
44.2800
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 30700.00000000 nM
2 activity record(s) imported
InChIKey
SQHHJMPTQRVEFP-UHFFFAOYSA-N
SMILES
CN(C)C=Nc1ccc2nc3c(cc2c1)[nH]c1ccccc13
Aliases
BDBM81149 (preferred) N'-10H-indolo[3,2-b]quinolin-2-yl-N,N-dimethylimidoformamide (source_name) BDBM81149 (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:BDBM81149 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM81149 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2882843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C=Nc1ccc2nc3c(cc2c1)[nH]c1ccccc13 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003603/BDB003603.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003603/BDB003603.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003603/BDB003603.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003603/BDB003603.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003603/BDB003603.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM81149 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM81149 IC50 30700 nM Low DOI: 10.7270/Q2JS9NZB 1