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BDBM50006181

E3L043372
Internal ID: BDB043372
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043372/BDB043372.sdf
Basic Properties
Compound ID
E3L043372
Internal ID
BDB043372
Molecular formula
C41H65N7O7
Molecular weight
768.013000
Exact mass
767.494547
XLogP
4.6258
TPSA
187.0100
HBA / HBD
9 / 6
Rotatable bonds
19
Heavy atoms / rings
55 / 4
Activity summary
IC50 unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
LFUDMWVKOQLCJI-XYPUQJIVSA-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)OCCN1CCCC1
Aliases
BDBM50006181 (preferred) BDBM50006181 (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:BDBM50006181 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006181 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)OCCN1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043372/BDB043372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043372/BDB043372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043372/BDB043372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043372/BDB043372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043372/BDB043372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006181 IC50 28 nM High DOI: 10.1021/jm00088a007
PMID: 1588555 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006181 IC50 2.7 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1