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BDBM33004

E3L001699
Internal ID: BDB001699
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001699/BDB001699.sdf
Basic Properties
Compound ID
E3L001699
Internal ID
BDB001699
Molecular formula
C13H8BrNO2S
Molecular weight
322.183000
Exact mass
320.945912
XLogP
3.9874
TPSA
43.1000
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 1784.00000000 nM
1 activity record(s) imported
InChIKey
ANAMDTZYLYXCBT-UHFFFAOYSA-N
SMILES
Cc1cc2c(=O)oc(-c3ccccc3Br)nc2s1
Aliases
BDBM33004 (preferred) 2-(2-Bromophenyl)-6-methylthieno[2,3-d][1,3]oxazin-4-one (source_name) BDBM33004 (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:BDBM33004 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33004 Open - 10.7270/Q21G0JQS
PubChem CID3796366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(=O)oc(-c3ccccc3Br)nc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001699/BDB001699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001699/BDB001699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001699/BDB001699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001699/BDB001699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001699/BDB001699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33004 IC50 1784 nM Low DOI: 10.7270/Q21G0JQS 1