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BDBM50005426

E3L043287
Internal ID: BDB043287
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043287/BDB043287.sdf
Basic Properties
Compound ID
E3L043287
Internal ID
BDB043287
Molecular formula
C41H54N4O4
Molecular weight
666.907000
Exact mass
666.414506
XLogP
5.8904
TPSA
119.5600
HBA / HBD
5 / 5
Rotatable bonds
18
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 210.00000000 nM
2 activity record(s) imported
InChIKey
VPYUWYGKAFARRA-KNECPMSDSA-N
SMILES
CCNC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC[C@@H](C)CC
Aliases
BDBM50005426 (preferred) (3S,4S)-4-[[2-(ethylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide (source_name) BDBM50005426 (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:BDBM50005426 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005426 Open - 10.1021/jm00084a008 PMID: 1552498
PubChem CID15659154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(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/BDB043287/BDB043287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043287/BDB043287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043287/BDB043287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043287/BDB043287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043287/BDB043287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005426 IC50 >1000 nM Moderate DOI: 10.1021/jm00084a008
PMID: 1552498 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005426 IC50 210 nM Moderate DOI: 10.1021/jm00084a008
PMID: 1552498 		1