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BDBM50045288

E3L044851
Internal ID: BDB044851
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044851/BDB044851.sdf
Basic Properties
Compound ID
E3L044851
Internal ID
BDB044851
Molecular formula
C31H50N4O9S
Molecular weight
654.827000
Exact mass
654.329850
XLogP
0.7893
TPSA
183.6000
HBA / HBD
9 / 5
Rotatable bonds
17
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
GNXRLNXFKDAFQU-ABTFIVDISA-N
SMILES
CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Aliases
BDBM50045288 (preferred) methyl (3S)-4-[[(2S,3S,5R)-1-cyclohexyl-3,5-dihydroxyheptan-2-yl]amino]-3-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]-4-oxobutanoate (source_name) BDBM50045288 (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:BDBM50045288 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50045288 Open - 10.1021/jm00070a004 PMID: 8410973
PubChem CID44322087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044851/BDB044851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044851/BDB044851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044851/BDB044851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044851/BDB044851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044851/BDB044851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50045288 IC50 0.6 nM Very high DOI: 10.1021/jm00070a004
PMID: 8410973 		1