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BDBM45319

E3L002450
Internal ID: BDB002450
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002450/BDB002450.sdf
Basic Properties
Compound ID
E3L002450
Internal ID
BDB002450
Molecular formula
C12H11N3O3
Molecular weight
245.238000
Exact mass
245.080041
XLogP
1.3706
TPSA
84.2200
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QCSHYNRFKADQFN-UHFFFAOYSA-N
SMILES
Cn1nccc1C(=O)Nc1ccccc1C(=O)O
Aliases
BDBM45319 (preferred) 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoic acid (source_name) BDBM45319 (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:BDBM45319 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45319 Open - 10.7270/Q21G0JQS
PubChem CID572920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nccc1C(=O)Nc1ccccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002450/BDB002450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002450/BDB002450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002450/BDB002450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002450/BDB002450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002450/BDB002450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45319 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1