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BDBM50281001

E3L050879
Internal ID: BDB050879
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050879/BDB050879.sdf
Basic Properties
Compound ID
E3L050879
Internal ID
BDB050879
Molecular formula
C35H52N4O7S
Molecular weight
672.889000
Exact mass
672.355671
XLogP
2.9839
TPSA
157.3000
HBA / HBD
7 / 5
Rotatable bonds
16
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
SHISCDWBOWEBFO-GBYZZCKUSA-N
SMILES
C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCC(c2cccc3ccccc23)CC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50281001 (preferred) (2S)-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]-2-[[2-(morpholin-4-ylsulfonylamino)acetyl]amino]pent-4-enamide (source_name) BDBM50281001 (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:BDBM50281001 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281001 Open - 10.1016/S0960-894X(01)81029-5
PubChem CID10327161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCC(c2cccc3ccccc23)CC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050879/BDB050879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050879/BDB050879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050879/BDB050879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050879/BDB050879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050879/BDB050879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281001 IC50 11 nM High DOI: 10.1016/S0960-894X(01)81029-5 1