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BDBM45427

E3L002558
Internal ID: BDB002558
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002558/BDB002558.sdf
Basic Properties
Compound ID
E3L002558
Internal ID
BDB002558
Molecular formula
C21H26N2O4S
Molecular weight
402.516000
Exact mass
402.161328
XLogP
2.6861
TPSA
86.7100
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BNGDWMKTNLFHLZ-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NC2CCCCC2O)cc1
Aliases
BDBM45427 (preferred) 4-[benzyl(methylsulfonyl)amino]-N-(2-hydroxycyclohexyl)benzamide (source_name) BDBM45427 (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:BDBM45427 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45427 Open - 10.7270/Q21G0JQS
PubChem CID2865441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NC2CCCCC2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002558/BDB002558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002558/BDB002558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002558/BDB002558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002558/BDB002558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002558/BDB002558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45427 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1