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BDBM32968

E3L001691
Internal ID: BDB001691
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001691/BDB001691.sdf
Basic Properties
Compound ID
E3L001691
Internal ID
BDB001691
Molecular formula
C20H15ClN2O4S
Molecular weight
414.870000
Exact mass
414.044106
XLogP
4.0950
TPSA
95.8300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IOUOGVAXDBFUIR-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(N=C(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
Aliases
BDBM32968 (preferred) BDBM32968 (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:BDBM32968 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32968 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(N=C(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001691/BDB001691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001691/BDB001691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001691/BDB001691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001691/BDB001691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001691/BDB001691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32968 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1