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BDBM50330349

E3L052883
Internal ID: BDB052883
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052883/BDB052883.sdf
Basic Properties
Compound ID
E3L052883
Internal ID
BDB052883
Molecular formula
C31H51NO4
Molecular weight
501.752000
Exact mass
501.381809
XLogP
5.3997
TPSA
89.7900
HBA / HBD
4 / 4
Rotatable bonds
12
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
FPPNIZRQSHPWLQ-KQKLXVRHSA-N
SMILES
CC[C@H]1CC[C@](O)(CCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50330349 (preferred) (1S,2S,5S)-N-((2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)-2-ethyl-5-hydroxy-5-phenethylcyclohexanecarboxamide (source_name) BDBM50330349 (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:BDBM50330349 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330349 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52949581 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1CC[C@](O)(CCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052883/BDB052883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052883/BDB052883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052883/BDB052883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052883/BDB052883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052883/BDB052883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330349 IC50 11 nM High DOI: 10.1021/jm901885s
PMID: 20731374 		1