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BDBM50005427

E3L043288
Internal ID: BDB043288
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043288/BDB043288.sdf
Basic Properties
Compound ID
E3L043288
Internal ID
BDB043288
Molecular formula
C41H53N3O5
Molecular weight
667.891000
Exact mass
667.398522
XLogP
6.3174
TPSA
116.7600
HBA / HBD
5 / 4
Rotatable bonds
18
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 26.00000000 nM
2 activity record(s) imported
InChIKey
XZMYIQWEYMSKLQ-SFZJUSIKSA-N
SMILES
CCOC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC[C@@H](C)CC
Aliases
BDBM50005427 (preferred) 4-[2-Ethoxy-2-(3-naphthalen-1-yl-2-naphthalen-1-ylmethyl-propionylamino)-acetylamino]-3-hydroxy-6-methyl-heptanoic acid (2-methyl-butyl)-amide (source_name) BDBM50005427 (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:BDBM50005427 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005427 Open - 10.1021/jm00084a008 PMID: 1552498
PubChem CID15659150 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043288/BDB043288.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043288/BDB043288.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043288/BDB043288.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043288/BDB043288.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043288/BDB043288.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005427 IC50 26 nM High DOI: 10.1021/jm00084a008
PMID: 1552498 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005427 IC50 >1000 nM Moderate DOI: 10.1021/jm00084a008
PMID: 1552498 		1