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BDBM50350914

E3L053582
Internal ID: BDB053582
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053582/BDB053582.sdf
Basic Properties
Compound ID
E3L053582
Internal ID
BDB053582
Molecular formula
C29H39ClN2O5S
Molecular weight
563.160000
Exact mass
562.226821
XLogP
4.0588
TPSA
105.2500
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
AHOVLJGLEXZYRX-NUAALLDYSA-N
SMILES
COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(SC)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
Aliases
BDBM50350914 (preferred) [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-methylsulfanylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (source_name) BDBM50350914 (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:BDBM50350914 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350914 Open - 10.1016/j.bmcl.2011.06.043 PMID: 21741239
PubChem CID56683034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(SC)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053582/BDB053582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053582/BDB053582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053582/BDB053582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053582/BDB053582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053582/BDB053582.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50350914 IC50 2.3 nM Very high DOI: 10.1016/j.bmcl.2011.06.043
PMID: 21741239 		1