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BDBM50017806

E3L043973
Internal ID: BDB043973
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043973/BDB043973.sdf
Basic Properties
Compound ID
E3L043973
Internal ID
BDB043973
Molecular formula
C43H63N6O10P
Molecular weight
854.983000
Exact mass
854.434329
XLogP
4.4606
TPSA
238.1400
HBA / HBD
10 / 7
Rotatable bonds
24
Heavy atoms / rings
60 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
VLEISJUHFSVYHB-LBRCTEOZSA-N
SMILES
COC(=O)C(CP(=O)(O)C(CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
Aliases
BDBM50017806 (preferred) BDBM50017806 (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:BDBM50017806 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017806 Open - 10.1021/jm00127a041 PMID: 2661820
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(CP(=O)(O)C(CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043973/BDB043973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043973/BDB043973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043973/BDB043973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043973/BDB043973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043973/BDB043973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017806 IC50 >30000 nM Low DOI: 10.1021/jm00127a041
PMID: 2661820 		1