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BDBM50348992

E3L053494
Internal ID: BDB053494
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053494/BDB053494.sdf
Basic Properties
Compound ID
E3L053494
Internal ID
BDB053494
Molecular formula
C37H59N3O6
Molecular weight
641.894000
Exact mass
641.440387
XLogP
5.2382
TPSA
132.1400
HBA / HBD
7 / 4
Rotatable bonds
21
Heavy atoms / rings
46 / 2
Activity summary
IC50 unknown 1.02000000 nM
1 activity record(s) imported
InChIKey
FGSAUODHGXMKTL-YDPTYEFTSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)c2ccccc2)C(C)C)C(C)C)ccc1OC
Aliases
BDBM50348992 (preferred) N-[3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropyl]benzamide (source_name) BDBM50348992 (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:BDBM50348992 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50348992 Open - 10.1016/j.bmc.2011.05.059 PMID: 21708467
PubChem CID56680151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)c2ccccc2)C(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053494/BDB053494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053494/BDB053494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053494/BDB053494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053494/BDB053494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053494/BDB053494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50348992 IC50 1.02 nM Very high DOI: 10.1016/j.bmc.2011.05.059
PMID: 21708467 		1