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BDBM50011714

E3L043702
Internal ID: BDB043702
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043702/BDB043702.sdf
Basic Properties
Compound ID
E3L043702
Internal ID
BDB043702
Molecular formula
C42H58N6O7
Molecular weight
758.961000
Exact mass
758.436698
XLogP
4.4544
TPSA
174.9800
HBA / HBD
8 / 5
Rotatable bonds
18
Heavy atoms / rings
55 / 5
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
DHSAEYMRZMLXMP-LTLCPEALSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(CCOCc2ccccc2)C1=O
Aliases
BDBM50011714 (preferred) BDBM50011714 (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:BDBM50011714 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50011714 Open - 10.1021/jm00107a004 PMID: 2002469
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(CCOCc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043702/BDB043702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043702/BDB043702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043702/BDB043702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043702/BDB043702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043702/BDB043702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50011714 IC50 24 nM High DOI: 10.1021/jm00107a004
PMID: 2002469 		1