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BDBM50022034

E3L044099
Internal ID: BDB044099
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044099/BDB044099.sdf
Basic Properties
Compound ID
E3L044099
Internal ID
BDB044099
Molecular formula
C43H61N7O10
Molecular weight
836.000000
Exact mass
835.447991
XLogP
3.1656
TPSA
250.1700
HBA / HBD
10 / 8
Rotatable bonds
23
Heavy atoms / rings
60 / 3
Activity summary
IC50 unknown 6.80000000 nM
3 activity record(s) imported
InChIKey
NESGNQWWRZOIPE-QQUXTKCMSA-N
SMILES
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(OCC(=O)O)c1
Aliases
BDBM50022034 (preferred) BDBM50022034 (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:BDBM50022034 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022034 Open - 10.1021/jm00118a009 PMID: 3050088
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(OCC(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044099/BDB044099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044099/BDB044099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044099/BDB044099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044099/BDB044099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044099/BDB044099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022034 IC50 6.8 nM Very high DOI: 10.1021/jm00118a009
PMID: 3050088 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022034 IC50 14 nM High DOI: 10.1021/jm00118a009
PMID: 3050088 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022034 IC50 43 nM High DOI: 10.1021/jm00118a009
PMID: 3050088 		1