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BDBM50289722

E3L051131
Internal ID: BDB051131
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051131/BDB051131.sdf
Basic Properties
Compound ID
E3L051131
Internal ID
BDB051131
Molecular formula
C31H43N5O5
Molecular weight
565.715000
Exact mass
565.326419
XLogP
3.5887
TPSA
149.3400
HBA / HBD
6 / 5
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 340.00000000 nM
1 activity record(s) imported
InChIKey
QBOFHWOYCVOEDL-NSIYGSDQSA-N
SMILES
CC(=O)n1c(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C[C@H](O)C(C)C)cc2ccccc21
Aliases
BDBM50289722 (preferred) 1-acetyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]indole-2-carboxamide (source_name) BDBM50289722 (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:BDBM50289722 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50289722 Open - 10.1016/S0960-894X(97)00323-5
PubChem CID44298408 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1c(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C[C@H](O)C(C)C)cc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051131/BDB051131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051131/BDB051131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051131/BDB051131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051131/BDB051131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051131/BDB051131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50289722 IC50 340 nM Moderate DOI: 10.1016/S0960-894X(97)00323-5 1