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BDBM50040389

E3L044766
Internal ID: BDB044766
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044766/BDB044766.sdf
Basic Properties
Compound ID
E3L044766
Internal ID
BDB044766
Molecular formula
C28H46NO7P
Molecular weight
539.650000
Exact mass
539.301189
XLogP
5.1477
TPSA
122.1600
HBA / HBD
6 / 3
Rotatable bonds
16
Heavy atoms / rings
37 / 2
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
DJDHRNOOCBDZKP-KKUQBAQOSA-N
SMILES
CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
Aliases
BDBM50040389 (preferred) (2R,3S)-4-Cyclohexyl-2-hydroxy-3-{(S)-2-[hydroxy-(3-phenyl-propyl)-phosphinoyloxy]-hexanoylamino}-butyric acid isopropyl ester (source_name) BDBM50040389 (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:BDBM50040389 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040389 Open - 10.1021/jm00030a008 PMID: 8120867
PubChem CID44364143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044766/BDB044766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044766/BDB044766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044766/BDB044766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044766/BDB044766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044766/BDB044766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50040389 IC50 55 nM High DOI: 10.1021/jm00030a008
PMID: 8120867 		1