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BDBM50046790

E3L044890
Internal ID: BDB044890
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044890/BDB044890.sdf
Basic Properties
Compound ID
E3L044890
Internal ID
BDB044890
Molecular formula
C34H56N4O7
Molecular weight
632.843000
Exact mass
632.414900
XLogP
2.2953
TPSA
140.6700
HBA / HBD
8 / 4
Rotatable bonds
17
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 88.00000000 nM
1 activity record(s) imported
InChIKey
MOPQPXUIKAEKHY-MCLUNMOSSA-N
SMILES
CON(C)C[C@H](NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50046790 (preferred) 2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-(methoxy-methyl-amino)-ethyl]-4-morpholin-4-yl-4-oxo-butyramide (source_name) BDBM50046790 (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:BDBM50046790 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046790 Open - 10.1021/jm00056a005 PMID: 8474101
PubChem CID10009222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CON(C)C[C@H](NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044890/BDB044890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044890/BDB044890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044890/BDB044890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044890/BDB044890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044890/BDB044890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046790 IC50 88 nM High DOI: 10.1021/jm00056a005
PMID: 8474101 		1