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BDBM50298190

E3L051383
Internal ID: BDB051383
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051383/BDB051383.sdf
Basic Properties
Compound ID
E3L051383
Internal ID
BDB051383
Molecular formula
C29H52N4O6
Molecular weight
552.757000
Exact mass
552.388685
XLogP
2.2991
TPSA
149.3700
HBA / HBD
8 / 4
Rotatable bonds
19
Heavy atoms / rings
39 / 1
Activity summary
IC50 unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
GKGIFKZUIBKKDS-HJOGWXRNSA-N
SMILES
COCCCOc1cc(CN(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
Aliases
BDBM50298190 (preferred) (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-6-(isopropyl(4-methoxy-3-(3-methoxypropoxy)benzyl)amino)hexanamide (source_name) BDBM50298190 (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:BDBM50298190 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50298190 Open - 10.1016/j.bmcl.2009.05.128 PMID: 19615901
PubChem CID44517739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(CN(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051383/BDB051383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051383/BDB051383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051383/BDB051383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051383/BDB051383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051383/BDB051383.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298190 IC50 7 nM Very high DOI: 10.1016/j.bmcl.2009.05.128
PMID: 19615901 		2 source records