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BDBM45503

E3L002634
Internal ID: BDB002634
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002634/BDB002634.sdf
Basic Properties
Compound ID
E3L002634
Internal ID
BDB002634
Molecular formula
C18H19Cl2N3O6S
Molecular weight
476.338000
Exact mass
475.037162
XLogP
2.8724
TPSA
118.8100
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IARBWSWWJRGJKJ-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)no1
Aliases
BDBM45503 (preferred) [2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate (source_name) BDBM45503 (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:BDBM45503 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45503 Open - 10.7270/Q21G0JQS
PubChem CID2490732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002634/BDB002634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002634/BDB002634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002634/BDB002634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002634/BDB002634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002634/BDB002634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45503 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1