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BDBM50350922

E3L053590
Internal ID: BDB053590
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053590/BDB053590.sdf
Basic Properties
Compound ID
E3L053590
Internal ID
BDB053590
Molecular formula
C30H40ClN3O5
Molecular weight
558.119000
Exact mass
557.265649
XLogP
3.9760
TPSA
125.1200
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
XMFPYLMRYFHYBN-YWHUKLHMSA-N
SMILES
COC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
Aliases
BDBM50350922 (preferred) methyl N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate (source_name) BDBM50350922 (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:BDBM50350922 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350922 Open - 10.1016/j.bmcl.2011.06.043 PMID: 21741239
PubChem CID56659185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053590/BDB053590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053590/BDB053590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053590/BDB053590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053590/BDB053590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053590/BDB053590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50350922 IC50 1.1 nM Very high DOI: 10.1016/j.bmcl.2011.06.043
PMID: 21741239 		1