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BDBM40390

E3L002057
Internal ID: BDB002057
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002057/BDB002057.sdf
Basic Properties
Compound ID
E3L002057
Internal ID
BDB002057
Molecular formula
C22H23N3O3
Molecular weight
377.444000
Exact mass
377.173942
XLogP
3.6210
TPSA
58.8100
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QOEOKUAZHXOIRZ-UHFFFAOYSA-N
SMILES
COc1ccc(N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1
Aliases
BDBM40390 (preferred) [4-(4-Methoxyphenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (source_name) BDBM40390 (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:BDBM40390 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40390 Open - 10.7270/Q2BC3WZZ
PubChem CID1094864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002057/BDB002057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002057/BDB002057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002057/BDB002057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002057/BDB002057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002057/BDB002057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40390 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1