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5-Amino-1-(4-methoxybenzoyl)pyrazole-4-carbonitrile

E3L001822
Internal ID: BDB001822
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001822/BDB001822.sdf
Basic Properties
Compound ID
E3L001822
Internal ID
BDB001822
Molecular formula
C12H10N4O2
Molecular weight
242.238000
Exact mass
242.080376
XLogP
1.0341
TPSA
93.9300
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 195.00000000 nM
1 activity record(s) imported
InChIKey
WUANWHWUHPZKMS-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2ncc(C#N)c2N)cc1
Aliases
BDBM33906 (preferred) 5-Amino-1-(4-methoxybenzoyl)pyrazole-4-carbonitrile (source_name) BDBM33906 (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:BDBM33906 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33906 Open - 10.7270/Q21G0JQS
PubChem CID2405928 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2ncc(C#N)c2N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001822/BDB001822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001822/BDB001822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001822/BDB001822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001822/BDB001822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001822/BDB001822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33906 IC50 195 nM Moderate DOI: 10.7270/Q21G0JQS 1