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BDBM45736

E3L002866
Internal ID: BDB002866
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002866/BDB002866.sdf
Basic Properties
Compound ID
E3L002866
Internal ID
BDB002866
Molecular formula
C23H20ClN3OS
Molecular weight
421.953000
Exact mass
421.101561
XLogP
5.7382
TPSA
38.1300
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZNQUQWGFIOFWNM-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cnn1-c1ccc(Cl)cc1
Aliases
BDBM45736 (preferred) 1-(4-chlorophenyl)-5-methyl-N-(phenylmethyl)-N-(thiophen-2-ylmethyl)-4-pyrazolecarboxamide (source_name) BDBM45736 (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:BDBM45736 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45736 Open - 10.7270/Q21G0JQS
PubChem CID2810624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cnn1-c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002866/BDB002866.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002866/BDB002866.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002866/BDB002866.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002866/BDB002866.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002866/BDB002866.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45736 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1