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BDBM50350935

E3L053603
Internal ID: BDB053603
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053603/BDB053603.sdf
Basic Properties
Compound ID
E3L053603
Internal ID
BDB053603
Molecular formula
C29H40N2O4
Molecular weight
480.649000
Exact mass
480.298808
XLogP
3.6947
TPSA
96.0200
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
GBAKDRIJFSDCNN-YJFNBJRFSA-N
SMILES
COCCCC[C@@](O)(c1ccccc1-c1ccccc1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
Aliases
BDBM50350935 (preferred) [(1s,3r,4s)-3-Amino-4-Hydroxycyclopentyl]{(3r)-3-[(1s)-1-(Biphenyl-2-Yl)-1-Hydroxy-5-Methoxypentyl]piperidin-1-Yl}methanone (source_name) BDBM50350935 (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:BDBM50350935 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350935 Open - 10.1016/j.bmcl.2011.06.043 PMID: 21741239
PubChem CID53301844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCC[C@@](O)(c1ccccc1-c1ccccc1)[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/BDB053603/BDB053603.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053603/BDB053603.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053603/BDB053603.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053603/BDB053603.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053603/BDB053603.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50350935 IC50 37 nM High DOI: 10.1016/j.bmcl.2011.06.043
PMID: 21741239 		1