< Back to small molecule database

BDBM83987

E3L003724
Internal ID: BDB003724
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003724/BDB003724.sdf
Basic Properties
Compound ID
E3L003724
Internal ID
BDB003724
Molecular formula
C19H24N4O2S
Molecular weight
372.494000
Exact mass
372.161997
XLogP
3.1107
TPSA
69.0400
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
OKECOQXZDYTJJU-UHFFFAOYSA-N
SMILES
C=CCn1c(COc2cccc(C)c2)nnc1SC(C)C(=O)NC1CC1
Aliases
BDBM83987 (preferred) 2-[[4-allyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]-N-cyclopropyl-propionamide (source_name) BDBM83987 (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:BDBM83987 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83987 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID25163138 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCn1c(COc2cccc(C)c2)nnc1SC(C)C(=O)NC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003724/BDB003724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003724/BDB003724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003724/BDB003724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003724/BDB003724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003724/BDB003724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83987 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83987 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1