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BDBM50006170

E3L043361
Internal ID: BDB043361
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043361/BDB043361.sdf
Basic Properties
Compound ID
E3L043361
Internal ID
BDB043361
Molecular formula
C33H56N2O5
Molecular weight
560.820000
Exact mass
560.418923
XLogP
5.1668
TPSA
107.8900
HBA / HBD
6 / 4
Rotatable bonds
15
Heavy atoms / rings
40 / 2
Activity summary
IC50 unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
CKOVQLLOHXSFKN-PBIKNJLJSA-N
SMILES
CC(C)C[C@@H](N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50006170 (preferred) tert-butyl (2S)-2-[[(2R)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-phenylpropanoate (source_name) BDBM50006170 (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:BDBM50006170 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006170 Open - 10.1021/jm00088a006 PMID: 1588554
PubChem CID15172738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@@H](N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)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/BDB043361/BDB043361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043361/BDB043361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043361/BDB043361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043361/BDB043361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043361/BDB043361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006170 IC50 2700 nM Low DOI: 10.1021/jm00088a006
PMID: 1588554 		1