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BDBM30722

E3L001318
Internal ID: BDB001318
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001318/BDB001318.sdf
Basic Properties
Compound ID
E3L001318
Internal ID
BDB001318
Molecular formula
C22H18ClN5O
Molecular weight
403.873000
Exact mass
403.119988
XLogP
5.1620
TPSA
83.6000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 13700.00000000 nM
2 activity record(s) imported
InChIKey
ABIGPTDIQKRVCS-UHFFFAOYSA-N
SMILES
CCCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21
Aliases
BDBM30722 (preferred) N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide (source_name) BDBM30722 (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:BDBM30722 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM30722 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID658797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001318/BDB001318.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001318/BDB001318.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001318/BDB001318.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001318/BDB001318.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001318/BDB001318.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM30722 IC50 13700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM30722 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1