< Back to small molecule database

BDBM50005419

E3L043280
Internal ID: BDB043280
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043280/BDB043280.sdf
Basic Properties
Compound ID
E3L043280
Internal ID
BDB043280
Molecular formula
C40H51N3O4S
Molecular weight
669.932000
Exact mass
669.360028
XLogP
6.6439
TPSA
107.5300
HBA / HBD
5 / 4
Rotatable bonds
17
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 95.00000000 nM
1 activity record(s) imported
InChIKey
WBXOUUSSLFJVAX-AVFYAHPBSA-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
Aliases
BDBM50005419 (preferred) (3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide (source_name) BDBM50005419 (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:BDBM50005419 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005419 Open - 10.1021/jm00084a008 PMID: 1552498
PubChem CID15659151 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 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043280/BDB043280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043280/BDB043280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043280/BDB043280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043280/BDB043280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043280/BDB043280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005419 IC50 95 nM High DOI: 10.1021/jm00084a008
PMID: 1552498 		1