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BDBM50406416

E3L055252
Internal ID: BDB055252
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055252/BDB055252.sdf
Basic Properties
Compound ID
E3L055252
Internal ID
BDB055252
Molecular formula
C32H45N5O2
Molecular weight
531.745000
Exact mass
531.357326
XLogP
5.9287
TPSA
92.4100
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
UKGMHHVMMOSXJJ-HVNZXBJASA-N
SMILES
CC(C)Cc1nc(-c2ccccc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C3CCCCC3)nnc12
Aliases
BDBM50406416 (preferred) N-[(1S,2S)-1,3-dicyclohexyl-1-hydroxypropan-2-yl]-2-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]acetamide (source_name) BDBM50406416 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50406416 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406416 Open - 10.1021/jm00171a005 PMID: 2118183
PubChem CID14775317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cc1nc(-c2ccccc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C3CCCCC3)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055252/BDB055252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055252/BDB055252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055252/BDB055252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055252/BDB055252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055252/BDB055252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50406416 IC50 1100 nM Low DOI: 10.1021/jm00171a005
PMID: 2118183 		1