< Back to small molecule database

BDBM163407

E3L007276
Internal ID: BDB007276
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB007276/BDB007276.sdf
Basic Properties
Compound ID
E3L007276
Internal ID
BDB007276
Molecular formula
C21H17ClN4O2S
Molecular weight
424.913000
Exact mass
424.076074
XLogP
4.9692
TPSA
69.0400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
CPBDFCXKCBYWQN-UHFFFAOYSA-N
SMILES
COc1ccccc1C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
Aliases
BDBM163407 (preferred) US9687479, 278 1-[(2-methoxyphenyl)carbonyl]-3-(pyridin-2-yl)-N-(thiophen-2-ylmethyl)-1H-pyrazol-5-amine (source_name) BDBM163407 (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:BDBM163407 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM163407 Open - 10.1016/j.ejmech.2022.114855 PMID: 36462436
PubChem CID133081351 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007276/BDB007276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007276/BDB007276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007276/BDB007276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007276/BDB007276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007276/BDB007276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM163407 IC50 >100000 nM Low DOI: 10.1016/j.ejmech.2022.114855
PMID: 36462436 		1