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BDBM50023039

E3L044390
Internal ID: BDB044390
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044390/BDB044390.sdf
Basic Properties
Compound ID
E3L044390
Internal ID
BDB044390
Molecular formula
C30H49N3O5S
Molecular weight
563.805000
Exact mass
563.339293
XLogP
4.5848
TPSA
116.7600
HBA / HBD
6 / 4
Rotatable bonds
13
Heavy atoms / rings
39 / 2
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
MJYNGJYATRIJAQ-XDWXJERXSA-N
SMILES
CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSC1CCCCC1
Aliases
BDBM50023039 (preferred) (1-{1-[1-(2-Cyclohexylsulfanyl-1-hydroxy-ethyl)-3-methyl-butylcarbamoyl]-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester (source_name) BDBM50023039 (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:BDBM50023039 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023039 Open - 10.1021/jm00392a015 PMID: 3305946
PubChem CID90663771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044390/BDB044390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044390/BDB044390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044390/BDB044390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044390/BDB044390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044390/BDB044390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023039 IC50 800 nM Moderate DOI: 10.1021/jm00392a015
PMID: 3305946 		1