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BDBM50022044

E3L044108
Internal ID: BDB044108
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044108/BDB044108.sdf
Basic Properties
Compound ID
E3L044108
Internal ID
BDB044108
Molecular formula
C42H62N8O7
Molecular weight
791.007000
Exact mass
790.474146
XLogP
3.1609
TPSA
229.6600
HBA / HBD
9 / 8
Rotatable bonds
21
Heavy atoms / rings
57 / 3
Activity summary
IC50 unknown 9.00000000 nM
3 activity record(s) imported
InChIKey
HCQSWAXEJLAQFZ-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(CN)c1
Aliases
BDBM50022044 (preferred) BDBM50022044 (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:BDBM50022044 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022044 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(CN)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044108/BDB044108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044108/BDB044108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044108/BDB044108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044108/BDB044108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044108/BDB044108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022044 IC50 54 nM High DOI: 10.1021/jm00118a009
PMID: 3050088 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022044 IC50 9 nM Very high DOI: 10.1021/jm00118a009
PMID: 3050088 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022044 IC50 110 nM Moderate DOI: 10.1021/jm00118a009
PMID: 3050088 		1