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BDBM32773

E3L001636
Internal ID: BDB001636
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001636/BDB001636.sdf
Basic Properties
Compound ID
E3L001636
Internal ID
BDB001636
Molecular formula
C12H7ClN2OS3
Molecular weight
326.855000
Exact mass
325.940904
XLogP
4.8388
TPSA
41.9900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 23914.00000000 nM
1 activity record(s) imported
InChIKey
SZEJCYRSPJKVSH-UHFFFAOYSA-N
SMILES
O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1cccs1
Aliases
BDBM32773 (preferred) N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (source_name) BDBM32773 (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:BDBM32773 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32773 Open - 10.7270/Q21G0JQS
PubChem CID2168035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001636/BDB001636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001636/BDB001636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001636/BDB001636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001636/BDB001636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001636/BDB001636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32773 IC50 23914 nM Low DOI: 10.7270/Q21G0JQS 1