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BDBM45350

E3L002481
Internal ID: BDB002481
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002481/BDB002481.sdf
Basic Properties
Compound ID
E3L002481
Internal ID
BDB002481
Molecular formula
C19H16FN3O3
Molecular weight
353.353000
Exact mass
353.117570
XLogP
2.7133
TPSA
75.4300
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 12406.00000000 nM
1 activity record(s) imported
InChIKey
TVYLKCWJJZHCMH-UHFFFAOYSA-N
SMILES
CN(C)c1cccc(C(=O)n2cc(C(=O)c3cc(F)ccc3O)cn2)c1
Aliases
BDBM45350 (preferred) [3-(Dimethylamino)phenyl]-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]methanone (source_name) BDBM45350 (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:BDBM45350 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45350 Open - 10.7270/Q21G0JQS
PubChem CID2999309 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cccc(C(=O)n2cc(C(=O)c3cc(F)ccc3O)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002481/BDB002481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002481/BDB002481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002481/BDB002481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002481/BDB002481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002481/BDB002481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45350 IC50 12406 nM Low DOI: 10.7270/Q21G0JQS 1