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[2-(2-Cyanoethyl)-5-methylpyrazol-3-yl] benzoate

E3L001638
Internal ID: BDB001638
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001638/BDB001638.sdf
Basic Properties
Compound ID
E3L001638
Internal ID
BDB001638
Molecular formula
C14H13N3O2
Molecular weight
255.277000
Exact mass
255.100777
XLogP
2.3244
TPSA
67.9100
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 7624.00000000 nM
2 activity record(s) imported
InChIKey
GUZMAFFEUZOWIP-UHFFFAOYSA-N
SMILES
Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1
Aliases
BDBM32778 (preferred) [2-(2-Cyanoethyl)-5-methylpyrazol-3-yl] benzoate (source_name) BDBM32778 (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:BDBM32778 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32778 Open - 10.7270/Q2BC3WZZ; 10.7270/Q21G0JQS
PubChem CID2366780 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001638/BDB001638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001638/BDB001638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001638/BDB001638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001638/BDB001638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001638/BDB001638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32778 IC50 7624 nM Low DOI: 10.7270/Q2BC3WZZ 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32778 IC50 7624 nM Low DOI: 10.7270/Q21G0JQS 1