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BDBM50040394

E3L044771
Internal ID: BDB044771
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044771/BDB044771.sdf
Basic Properties
Compound ID
E3L044771
Internal ID
BDB044771
Molecular formula
C39H59N2O7P
Molecular weight
698.882000
Exact mass
698.405989
XLogP
8.0033
TPSA
131.0300
HBA / HBD
7 / 3
Rotatable bonds
22
Heavy atoms / rings
49 / 3
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
DFOCXJWVMPSDCT-UWKZYUMSSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OC(=O)c1ccccc1
Aliases
BDBM50040394 (preferred) (2R,4S,5S)N-butyl-6-cyclohexyl-4-hydroxy-2-methyl-5-((2R)-2(((benzyloxy)(3-phenylpropyl)phosphoryl)oxy)-hexanamido)hexanamide(less polar) (source_name) BDBM50040394 (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:BDBM50040394 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040394 Open - 10.1021/jm00030a008 PMID: 8120867
PubChem CID44364156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OC(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044771/BDB044771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044771/BDB044771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044771/BDB044771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044771/BDB044771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044771/BDB044771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50040394 IC50 10 nM Very high DOI: 10.1021/jm00030a008
PMID: 8120867 		2 source records