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BDBM50543716

E3L060036
Internal ID: BDB060036
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060036/BDB060036.sdf
Basic Properties
Compound ID
E3L060036
Internal ID
BDB060036
Molecular formula
C29H40N6O2
Molecular weight
504.679000
Exact mass
504.321275
XLogP
3.9010
TPSA
124.1400
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 7295.00000000 nM
1 activity record(s) imported
InChIKey
VJLLQKAIQIIVTI-PXDJYKHMSA-N
SMILES
CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@](C)(C#N)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
Aliases
BDBM50543716 (preferred) (2S,4S)-N-[(1-aminoisoquinolin-6-yl)methyl]-4-cyano-1-[(2R,3R)-2-(cyclohexylamino)-3-methylpentanoyl]-4-methylpyrrolidine-2-carboxamide (source_name) BDBM50543716 (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:BDBM50543716 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50543716 Open - 10.1016/j.bmcl.2020.127072 PMID: 32340773
PubChem CID156014299 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)[C@@H](NC1CCCCC1)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/BDB060036/BDB060036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060036/BDB060036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060036/BDB060036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060036/BDB060036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060036/BDB060036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50543716 IC50 7295 nM Low DOI: 10.1016/j.bmcl.2020.127072
PMID: 32340773 		1