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BDBM50005438

E3L043298
Internal ID: BDB043298
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043298/BDB043298.sdf
Basic Properties
Compound ID
E3L043298
Internal ID
BDB043298
Molecular formula
C42H55N3O4S
Molecular weight
697.986000
Exact mass
697.391328
XLogP
7.4225
TPSA
107.5300
HBA / HBD
5 / 4
Rotatable bonds
18
Heavy atoms / rings
50 / 4
Activity summary
IC50 unknown 95.00000000 nM
2 activity record(s) imported
InChIKey
SZRPDUCWYCTFEB-PEDBTRJESA-N
SMILES
CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)SC(C)C
Aliases
BDBM50005438 (preferred) 3-Hydroxy-4-[2-isopropylsulfanyl-2-(3-naphthalen-1-yl-2-naphthalen-1-ylmethyl-propionylamino)-acetylamino]-6-methyl-heptanoic acid (2-methyl-butyl)-amide (source_name) BDBM50005438 (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:BDBM50005438 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005438 Open - 10.1021/jm00084a008 PMID: 1552498
PubChem CID15659157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)SC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043298/BDB043298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043298/BDB043298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043298/BDB043298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043298/BDB043298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043298/BDB043298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005438 IC50 >1000 nM Moderate DOI: 10.1021/jm00084a008
PMID: 1552498 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005438 IC50 95 nM High DOI: 10.1021/jm00084a008
PMID: 1552498 		1