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BDBM50006213

E3L043404
Internal ID: BDB043404
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043404/BDB043404.sdf
Basic Properties
Compound ID
E3L043404
Internal ID
BDB043404
Molecular formula
C39H63N7O7
Molecular weight
741.975000
Exact mass
741.478897
XLogP
4.0916
TPSA
187.0100
HBA / HBD
9 / 6
Rotatable bonds
19
Heavy atoms / rings
53 / 3
Activity summary
IC50 unknown 2.30000000 nM
2 activity record(s) imported
InChIKey
JQPAAZWPAWJQPM-LJADHVKFSA-N
SMILES
CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN(C)C
Aliases
BDBM50006213 (preferred) BDBM50006213 (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:BDBM50006213 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006213 Open - 10.1021/jm00088a007 PMID: 1588555
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043404/BDB043404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043404/BDB043404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043404/BDB043404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043404/BDB043404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043404/BDB043404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006213 IC50 12 nM High DOI: 10.1021/jm00088a007
PMID: 1588555 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006213 IC50 2.3 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1