< Back to small molecule database

BDBM45307

E3L002438
Internal ID: BDB002438
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002438/BDB002438.sdf
Basic Properties
Compound ID
E3L002438
Internal ID
BDB002438
Molecular formula
C23H29N3O4S
Molecular weight
443.569000
Exact mass
443.187877
XLogP
2.8785
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
TYPPIJPVDZFTQR-UHFFFAOYSA-N
SMILES
COc1ccc(N2CCN(S(=O)(=O)c3ccc(C(=O)NC4CCCC4)cc3)CC2)cc1
Aliases
BDBM45307 (preferred) N-Cyclopentyl-4-[4-(4-methoxy-phenyl)-piperazine-1-sulfonyl]-benzamide (source_name) BDBM45307 (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:BDBM45307 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45307 Open - 10.7270/Q21G0JQS
PubChem CID653901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2CCN(S(=O)(=O)c3ccc(C(=O)NC4CCCC4)cc3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002438/BDB002438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002438/BDB002438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002438/BDB002438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002438/BDB002438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002438/BDB002438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45307 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1