< Back to small molecule database

BDBM45402

E3L002533
Internal ID: BDB002533
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002533/BDB002533.sdf
Basic Properties
Compound ID
E3L002533
Internal ID
BDB002533
Molecular formula
C11H14ClNO2S
Molecular weight
259.758000
Exact mass
259.043377
XLogP
2.9585
TPSA
38.3300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
16 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VAPBMRQMZKGJIW-UHFFFAOYSA-N
SMILES
COc1cc(Cl)c(C)cc1NC(=O)CSC
Aliases
BDBM45402 (preferred) N-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylacetamide (source_name) BDBM45402 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45402 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45402 Open - 10.7270/Q21G0JQS
PubChem CID734363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cl)c(C)cc1NC(=O)CSC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002533/BDB002533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002533/BDB002533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002533/BDB002533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002533/BDB002533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002533/BDB002533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45402 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1