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BDBM50350929

E3L053597
Internal ID: BDB053597
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053597/BDB053597.sdf
Basic Properties
Compound ID
E3L053597
Internal ID
BDB053597
Molecular formula
C30H41FN2O4
Molecular weight
512.666000
Exact mass
512.305036
XLogP
4.1422
TPSA
96.0200
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 7.10000000 nM
1 activity record(s) imported
InChIKey
BOMSLDBQVVCUGK-SZTMJRGBSA-N
SMILES
COCCCC[C@@](O)(c1ccc(F)cc1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
Aliases
BDBM50350929 (preferred) [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[4-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (source_name) BDBM50350929 (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:BDBM50350929 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350929 Open - 10.1016/j.bmcl.2011.06.043 PMID: 21741239
PubChem CID56666142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCC[C@@](O)(c1ccc(F)cc1-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/BDB053597/BDB053597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053597/BDB053597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053597/BDB053597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053597/BDB053597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053597/BDB053597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50350929 IC50 7.1 nM Very high DOI: 10.1016/j.bmcl.2011.06.043
PMID: 21741239 		1