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BDBM50022882

E3L044283
Internal ID: BDB044283
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044283/BDB044283.sdf
Basic Properties
Compound ID
E3L044283
Internal ID
BDB044283
Molecular formula
C29H47N3O5S
Molecular weight
549.778000
Exact mass
549.323643
XLogP
4.1947
TPSA
116.7600
HBA / HBD
6 / 4
Rotatable bonds
12
Heavy atoms / rings
38 / 2
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
HYKIHSUQAOYSDI-VDVKDMFPSA-N
SMILES
CC(C)SC[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1
Aliases
BDBM50022882 (preferred) tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2R)-1-cyclohexyl-2-hydroxy-3-propan-2-ylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (source_name) BDBM50022882 (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:BDBM50022882 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022882 Open - 10.1021/jm00398a008 PMID: 3279206
PubChem CID15601578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)SC[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044283/BDB044283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044283/BDB044283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044283/BDB044283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044283/BDB044283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044283/BDB044283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022882 IC50 1500 nM Low DOI: 10.1021/jm00398a008
PMID: 3279206 		1