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BDBM50543717

E3L060037
Internal ID: BDB060037
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060037/BDB060037.sdf
Basic Properties
Compound ID
E3L060037
Internal ID
BDB060037
Molecular formula
C30H35ClN6O4S
Molecular weight
611.168000
Exact mass
610.212902
XLogP
3.7517
TPSA
158.2800
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
42 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
WZWDXJZFTSMMQW-FDNCUVSZSA-N
SMILES
CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@@](C)(C#N)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
Aliases
BDBM50543717 (preferred) (2S,4S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R,3R)-2-[(4-chlorophenyl)methylsulfonylamino]-3-methylpentanoyl]-4-cyano-4-methylpyrrolidine-2-carboxamide (source_name) BDBM50543717 (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:BDBM50543717 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50543717 Open - 10.1016/j.bmcl.2020.127072 PMID: 32340773
PubChem CID156013511 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@@](C)(C#N)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060037/BDB060037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060037/BDB060037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060037/BDB060037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060037/BDB060037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060037/BDB060037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50543717 IC50 >20000 nM Low DOI: 10.1016/j.bmcl.2020.127072
PMID: 32340773 		1