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BDBM50285791

E3L050983
Internal ID: BDB050983
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050983/BDB050983.sdf
Basic Properties
Compound ID
E3L050983
Internal ID
BDB050983
Molecular formula
C26H36N2O4S
Molecular weight
472.651000
Exact mass
472.239579
XLogP
3.0165
TPSA
98.6600
HBA / HBD
5 / 4
Rotatable bonds
12
Heavy atoms / rings
33 / 2
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
BKQMICVDRKWDRF-OJJQZRKESA-N
SMILES
CSC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50285791 (preferred) (R)-2-Acetylamino-N-((1S,2R,3S)-1-biphenyl-4-ylmethyl-2,3-dihydroxy-5-methyl-hexyl)-3-methylsulfanyl-propionamide (source_name) BDBM50285791 (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:BDBM50285791 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50285791 Open - 10.1016/0960-894X(95)00456-4
PubChem CID44322122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)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/BDB050983/BDB050983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050983/BDB050983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050983/BDB050983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050983/BDB050983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050983/BDB050983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50285791 IC50 1100 nM Low DOI: 10.1016/0960-894X(95)00456-4 1