< Back to small molecule database

BDBM50591422

E3L061959
Internal ID: BDB061959
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB061959/BDB061959.sdf
Basic Properties
Compound ID
E3L061959
Internal ID
BDB061959
Molecular formula
C19H19N5O
Molecular weight
333.395000
Exact mass
333.158960
XLogP
2.1455
TPSA
96.7900
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
SAVNTVHVERKVOD-UHFFFAOYSA-N
SMILES
N=C(N)c1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cc1
Aliases
BDBM50591422 (preferred) 1-benzyl-1 H-pyrazole-4-carboxylic acid 4-carbamimidoyl-benzylamide (source_name) BDBM50591422 (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:BDBM50591422 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591422 Open - 10.7270/Q2R215K6 PMID: 32066009
PubChem CID24857697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)c1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061959/BDB061959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061959/BDB061959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061959/BDB061959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061959/BDB061959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061959/BDB061959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50591422 IC50 >10000 nM Low DOI: 10.7270/Q2R215K6
PMID: 32066009 		1