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BDBM50285793

E3L050985
Internal ID: BDB050985
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050985/BDB050985.sdf
Basic Properties
Compound ID
E3L050985
Internal ID
BDB050985
Molecular formula
C26H40N4O6S
Molecular weight
536.695000
Exact mass
536.266856
XLogP
0.7041
TPSA
148.0700
HBA / HBD
7 / 5
Rotatable bonds
13
Heavy atoms / rings
37 / 2
Activity summary
IC50 unknown 16000.00000000 nM
1 activity record(s) imported
InChIKey
MYZXJNWXVKFNPD-GRSYGWAWSA-N
SMILES
CSC[C@H](NC(=O)CNC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50285793 (preferred) N-[2-[[(2R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxopiperidine-1-carboxamide (source_name) BDBM50285793 (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:BDBM50285793 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50285793 Open - 10.1016/0960-894X(95)00456-4
PubChem CID44322329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC[C@H](NC(=O)CNC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050985/BDB050985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050985/BDB050985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050985/BDB050985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050985/BDB050985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050985/BDB050985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50285793 IC50 16000 nM Low DOI: 10.1016/0960-894X(95)00456-4 1