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BDBM50040398

E3L044774
Internal ID: BDB044774
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044774/BDB044774.sdf
Basic Properties
Compound ID
E3L044774
Internal ID
BDB044774
Molecular formula
C29H49N2O6P
Molecular weight
552.693000
Exact mass
552.332824
XLogP
4.9683
TPSA
124.9600
HBA / HBD
5 / 4
Rotatable bonds
17
Heavy atoms / rings
38 / 2
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
MPIMSIROJYQCNO-YWUUFRFPSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)OP(=O)(O)CCCc1ccccc1
Aliases
BDBM50040398 (preferred) [(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid (source_name) BDBM50040398 (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:BDBM50040398 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040398 Open - 10.1021/jm00030a008 PMID: 8120867
PubChem CID10099128 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](C)OP(=O)(O)CCCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044774/BDB044774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044774/BDB044774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044774/BDB044774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044774/BDB044774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044774/BDB044774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50040398 IC50 16 nM High DOI: 10.1021/jm00030a008
PMID: 8120867 		1