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(2-Oxochromen-7-yl) thiophene-2-carboxylate

E3L001673
Internal ID: BDB001673
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001673/BDB001673.sdf
Basic Properties
Compound ID
E3L001673
Internal ID
BDB001673
Molecular formula
C14H8O4S
Molecular weight
272.281000
Exact mass
272.014330
XLogP
3.0737
TPSA
56.5100
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 7796.00000000 nM
1 activity record(s) imported
InChIKey
PSACGRDUMBMCOY-UHFFFAOYSA-N
SMILES
O=C(Oc1ccc2ccc(=O)oc2c1)c1cccs1
Aliases
BDBM32862 (preferred) (2-Oxochromen-7-yl) thiophene-2-carboxylate (source_name) BDBM32862 (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:BDBM32862 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32862 Open - 10.7270/Q21G0JQS
PubChem CID1121490 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Oc1ccc2ccc(=O)oc2c1)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001673/BDB001673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001673/BDB001673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001673/BDB001673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001673/BDB001673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001673/BDB001673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32862 IC50 7796 nM Low DOI: 10.7270/Q21G0JQS 1