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BDBM50010416

E3L043640
Internal ID: BDB043640
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043640/BDB043640.sdf
Basic Properties
Compound ID
E3L043640
Internal ID
BDB043640
Molecular formula
C44H67N9O8
Molecular weight
850.075000
Exact mass
849.511260
XLogP
2.8228
TPSA
247.0700
HBA / HBD
11 / 7
Rotatable bonds
21
Heavy atoms / rings
61 / 4
Activity summary
IC50 unknown 0.41000000 nM
1 activity record(s) imported
InChIKey
OJSJJFYMVWKMPG-KUCMJJRQSA-N
SMILES
CCOC(=O)C1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)N[C@H](C(=O)NCc2cnc(C)nc2N)[C@@H](C)CC)CC1
Aliases
BDBM50010416 (preferred) BDBM50010416 (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:BDBM50010416 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010416 Open - 10.1021/jm00115a016 PMID: 1956045
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)N[C@H](C(=O)NCc2cnc(C)nc2N)[C@@H](C)CC)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043640/BDB043640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043640/BDB043640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043640/BDB043640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043640/BDB043640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043640/BDB043640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010416 IC50 0.41 nM Very high DOI: 10.1021/jm00115a016
PMID: 1956045 		1