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BDBM83991

E3L003728
Internal ID: BDB003728
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003728/BDB003728.sdf
Basic Properties
Compound ID
E3L003728
Internal ID
BDB003728
Molecular formula
C20H26N4S
Molecular weight
354.523000
Exact mass
354.187818
XLogP
5.4989
TPSA
42.2200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 63100.00000000 nM
2 activity record(s) imported
InChIKey
CKOYFRGAOVPNAD-UHFFFAOYSA-N
SMILES
CCCCNc1c(-c2ccc(SC(C)CC)cc2)nc2cnccn12
Aliases
BDBM83991 (preferred) Butyl-[2-[4-(sec-butylthio)phenyl]imidazo[1,2-a]pyrazin-3-yl]amine (source_name) BDBM83991 (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:BDBM83991 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83991 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID42600937 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1c(-c2ccc(SC(C)CC)cc2)nc2cnccn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003728/BDB003728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003728/BDB003728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003728/BDB003728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003728/BDB003728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003728/BDB003728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83991 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83991 IC50 63100 nM Low DOI: 10.7270/Q2JS9NZB 1