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BDBM70398

E3L003346
Internal ID: BDB003346
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003346/BDB003346.sdf
Basic Properties
Compound ID
E3L003346
Internal ID
BDB003346
Molecular formula
C21H23N5O2S2
Molecular weight
441.582000
Exact mass
441.129317
XLogP
4.3482
TPSA
107.1400
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 23900.00000000 nM
2 activity record(s) imported
InChIKey
IQJOJBWASQLVFF-UHFFFAOYSA-N
SMILES
CCCc1[nH]nc2c1C(c1ccc(OC)c(CSC3=NCCS3)c1)C(C#N)C(=N)O2
Aliases
BDBM70398 (preferred) 6-Amino-4-[4-methoxy-3-[(2-thiazolin-2-ylthio)methyl]phenyl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (source_name) BDBM70398 (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:BDBM70398 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70398 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91897941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1[nH]nc2c1C(c1ccc(OC)c(CSC3=NCCS3)c1)C(C#N)C(=N)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003346/BDB003346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003346/BDB003346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003346/BDB003346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003346/BDB003346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003346/BDB003346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70398 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70398 IC50 23900 nM Low DOI: 10.7270/Q2JS9NZB 1