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BDBM50289721

E3L051130
Internal ID: BDB051130
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051130/BDB051130.sdf
Basic Properties
Compound ID
E3L051130
Internal ID
BDB051130
Molecular formula
C30H45N5O4
Molecular weight
539.721000
Exact mass
539.347155
XLogP
2.3746
TPSA
139.3700
HBA / HBD
6 / 6
Rotatable bonds
12
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 420.00000000 nM
1 activity record(s) imported
InChIKey
YYFIOZFPUHACEI-XLIKFSOKSA-N
SMILES
CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1
Aliases
BDBM50289721 (preferred) BDBM50289721 (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:BDBM50289721 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50289721 Open - 10.1016/S0960-894X(97)00323-5
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051130/BDB051130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051130/BDB051130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051130/BDB051130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051130/BDB051130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051130/BDB051130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50289721 IC50 420 nM Moderate DOI: 10.1016/S0960-894X(97)00323-5 1