< Back to small molecule database

BDBM108108

E3L004420
Internal ID: BDB004420
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB004420/BDB004420.sdf
Basic Properties
Compound ID
E3L004420
Internal ID
BDB004420
Molecular formula
C34H45N7O5S
Molecular weight
663.845000
Exact mass
663.320289
XLogP
1.9960
TPSA
193.2100
HBA / HBD
7 / 6
Rotatable bonds
17
Heavy atoms / rings
47 / 4
Activity summary
Ki unknown 870.00000000 nM
2 activity record(s) imported
InChIKey
BVZHCUOVJATBQP-IOWSJCHKSA-N
SMILES
N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2cc[n+]([O-])cc2)NS(=O)(=O)Cc2ccccc2)cc1
Aliases
BDBM108108 (preferred) (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-oxidopyridin-1-ium-4-yl)pentanamide (source_name) BDBM108108 (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:BDBM108108 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM108108 Open - 10.7270/Q25T3J5F
PubChem CID53346182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2cc[n+]([O-])cc2)NS(=O)(=O)Cc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004420/BDB004420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004420/BDB004420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004420/BDB004420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004420/BDB004420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004420/BDB004420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM108108 Ki 870 nM Moderate DOI: 10.7270/Q25T3J5F 2 source records