< Back to small molecule database

BDBM50012934

E3L043764
Internal ID: BDB043764
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043764/BDB043764.sdf
Basic Properties
Compound ID
E3L043764
Internal ID
BDB043764
Molecular formula
C36H49N7O2
Molecular weight
611.835000
Exact mass
611.394774
XLogP
6.4356
TPSA
121.0900
HBA / HBD
6 / 3
Rotatable bonds
12
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 330.00000000 nM
1 activity record(s) imported
InChIKey
NNBHDRJEVSYTPI-PDVTVRNYSA-N
SMILES
CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cnc[nH]3)C(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12
Aliases
BDBM50012934 (preferred) N-[(2S)-1,3-dicyclohexyl-1-hydroxypropan-2-yl]-3-(1H-imidazol-5-yl)-2-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide (source_name) BDBM50012934 (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:BDBM50012934 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012934 Open - 10.1021/jm00171a005 PMID: 2118183
PubChem CID44314483 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cnc[nH]3)C(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043764/BDB043764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043764/BDB043764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043764/BDB043764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043764/BDB043764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043764/BDB043764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012934 IC50 330 nM Moderate DOI: 10.1021/jm00171a005
PMID: 2118183 		1