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BDBM32030

E3L001548
Internal ID: BDB001548
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001548/BDB001548.sdf
Basic Properties
Compound ID
E3L001548
Internal ID
BDB001548
Molecular formula
C21H14ClN5O
Molecular weight
387.830000
Exact mass
387.088688
XLogP
4.5479
TPSA
83.6000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 13700.00000000 nM
2 activity record(s) imported
InChIKey
SZRJZDDPKYJEDA-UHFFFAOYSA-N
SMILES
C=CCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21
Aliases
BDBM32030 (preferred) 2-chloro-N-(3-cyano-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl)benzamide (source_name) BDBM32030 (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:BDBM32030 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32030 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID658849 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001548/BDB001548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001548/BDB001548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001548/BDB001548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001548/BDB001548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001548/BDB001548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM32030 IC50 13700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM32030 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1