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BDBM50012924

E3L043755
Internal ID: BDB043755
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043755/BDB043755.sdf
Basic Properties
Compound ID
E3L043755
Internal ID
BDB043755
Molecular formula
C38H50N6O2
Molecular weight
622.858000
Exact mass
622.399525
XLogP
7.1075
TPSA
105.3000
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
PNOBZWGOSSILRU-AGZWOZCOSA-N
SMILES
CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12
Aliases
BDBM50012924 (preferred) N-(2-Cyclohexyl-1-cyclohexylmethyl-2-hydroxy-ethyl)-2-(8-isobutyl-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-yl-propionamide (source_name) BDBM50012924 (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:BDBM50012924 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012924 Open - 10.1021/jm00171a005 PMID: 2118183
PubChem CID44314870 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)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/BDB043755/BDB043755.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043755/BDB043755.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043755/BDB043755.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043755/BDB043755.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043755/BDB043755.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012924 IC50 290 nM Moderate DOI: 10.1021/jm00171a005
PMID: 2118183 		1