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2-(2-chlorophenyl)-4H-thieno[3,2-d][1,3]oxazin-4-one

E3L001655
Internal ID: BDB001655
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001655/BDB001655.sdf
Basic Properties
Compound ID
E3L001655
Internal ID
BDB001655
Molecular formula
C12H6ClNO2S
Molecular weight
263.705000
Exact mass
262.980777
XLogP
3.5699
TPSA
43.1000
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 241.00000000 nM
2 activity record(s) imported
InChIKey
RVSYWOORIBXTII-UHFFFAOYSA-N
SMILES
O=c1oc(-c2ccccc2Cl)nc2ccsc12
Aliases
BDBM32813 (preferred) 2-(2-chlorophenyl)-4H-thieno[3,2-d][1,3]oxazin-4-one (source_name) BDBM32813 (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:BDBM32813 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32813 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID1485389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1oc(-c2ccccc2Cl)nc2ccsc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001655/BDB001655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001655/BDB001655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001655/BDB001655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001655/BDB001655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001655/BDB001655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32813 IC50 241 nM Moderate DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32813 IC50 241 nM Moderate DOI: 10.7270/Q21G0JQS 1