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BDBM33949

E3L001826
Internal ID: BDB001826
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001826/BDB001826.sdf
Basic Properties
Compound ID
E3L001826
Internal ID
BDB001826
Molecular formula
C18H15ClN2O3S
Molecular weight
374.849000
Exact mass
374.049191
XLogP
4.6365
TPSA
68.2900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DFDFJKHZEXROIV-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1
Aliases
BDBM33949 (preferred) N-[2-(4-chlorophenoxy)pyridin-3-yl]-4-methylbenzenesulfonamide (source_name) BDBM33949 (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:BDBM33949 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33949 Open - 10.7270/Q21G0JQS
PubChem CID2728373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001826/BDB001826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001826/BDB001826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001826/BDB001826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001826/BDB001826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001826/BDB001826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33949 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1