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BDBM50015993

E3L043873
Internal ID: BDB043873
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043873/BDB043873.sdf
Basic Properties
Compound ID
E3L043873
Internal ID
BDB043873
Molecular formula
C36H62N2O6
Molecular weight
618.900000
Exact mass
618.460788
XLogP
6.0064
TPSA
128.1200
HBA / HBD
6 / 5
Rotatable bonds
17
Heavy atoms / rings
44 / 2
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
LZYCDYVACWGQDQ-JKGQRNBUSA-N
SMILES
CC(C)C[C@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](CO)CC(C)C
Aliases
BDBM50015993 (preferred) [1-Benzyl-4-(1-cyclohexylmethyl-2-hydroxy-3-hydroxymethyl-5-methyl-hexylcarbamoyl)-2-hydroxy-6-methyl-heptyl]-carbamic acid tert-butyl ester (source_name) BDBM50015993 (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:BDBM50015993 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50015993 Open - 10.1021/jm00163a059 PMID: 2404121
PubChem CID44348192 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](CO)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043873/BDB043873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043873/BDB043873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043873/BDB043873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043873/BDB043873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043873/BDB043873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50015993 IC50 6 nM Very high DOI: 10.1021/jm00163a059
PMID: 2404121 		1