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BDBM16034

E3L000230
Internal ID: BDB000230
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000230/BDB000230.sdf
Basic Properties
Compound ID
E3L000230
Internal ID
BDB000230
Molecular formula
C31H38N4O5S
Molecular weight
578.735000
Exact mass
578.256291
XLogP
3.0274
TPSA
127.8400
HBA / HBD
6 / 4
Rotatable bonds
13
Heavy atoms / rings
41 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VPNIQGRFZCTBEZ-SPTGULJVSA-N
SMILES
C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
Aliases
BDBM16034 (preferred) N-[(1S,2R)-1-Benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide (source_name) BDBM16034 (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:BDBM16034 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM16034 Open - 10.1016/j.bmc.2013.08.016 PMID: 23993670
PubChem CID5287532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000230/BDB000230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000230/BDB000230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000230/BDB000230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000230/BDB000230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000230/BDB000230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM16034 IC50 >50000 nM Low DOI: 10.1016/j.bmc.2013.08.016
PMID: 23993670 		1