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BDBM45499

E3L002630
Internal ID: BDB002630
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002630/BDB002630.sdf
Basic Properties
Compound ID
E3L002630
Internal ID
BDB002630
Molecular formula
C19H16Cl2N4O4S2
Molecular weight
499.401000
Exact mass
497.999002
XLogP
3.7851
TPSA
101.4900
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IKIUPKGKSCTCCV-UHFFFAOYSA-N
SMILES
O=C(Nc1nnc(-c2ccccc2)s1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
Aliases
BDBM45499 (preferred) 2,4-dichloro-5-(4-morpholinylsulfonyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (source_name) BDBM45499 (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:BDBM45499 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45499 Open - 10.7270/Q21G0JQS
PubChem CID1322381 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nnc(-c2ccccc2)s1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002630/BDB002630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002630/BDB002630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002630/BDB002630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002630/BDB002630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002630/BDB002630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45499 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1