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BDBM45524

E3L002655
Internal ID: BDB002655
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002655/BDB002655.sdf
Basic Properties
Compound ID
E3L002655
Internal ID
BDB002655
Molecular formula
C18H21N3O2S
Molecular weight
343.452000
Exact mass
343.135448
XLogP
3.3814
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LUPCQHWBVTUKBT-UHFFFAOYSA-N
SMILES
Cc1ccccc1Cn1cnc2c(NS(C)(=O)=O)c(C)c(C)cc21
Aliases
BDBM45524 (preferred) N-[5,6-dimethyl-1-(2-methylbenzyl)-1H-1,3-benzimidazol-4-yl]methanesulfonamide (source_name) BDBM45524 (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:BDBM45524 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45524 Open - 10.7270/Q21G0JQS
PubChem CID1479115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1Cn1cnc2c(NS(C)(=O)=O)c(C)c(C)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002655/BDB002655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002655/BDB002655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002655/BDB002655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002655/BDB002655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002655/BDB002655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45524 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1