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BDBM50004406

E3L043236
Internal ID: BDB043236
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043236/BDB043236.sdf
Basic Properties
Compound ID
E3L043236
Internal ID
BDB043236
Molecular formula
C42H67N7O9S
Molecular weight
846.105000
Exact mass
845.472098
XLogP
2.6670
TPSA
221.1500
HBA / HBD
11 / 6
Rotatable bonds
21
Heavy atoms / rings
59 / 4
Activity summary
IC50 unknown 77.00000000 nM
1 activity record(s) imported
InChIKey
XYHGSCQMKHVELZ-CRDZJPMBSA-N
SMILES
CC(C)CC(C(=O)NCCN1CCOCC1)S(=O)(=O)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
Aliases
BDBM50004406 (preferred) BDBM50004406 (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:BDBM50004406 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50004406 Open - 10.1021/jm00093a009 PMID: 1495010
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(C(=O)NCCN1CCOCC1)S(=O)(=O)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 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043236/BDB043236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043236/BDB043236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043236/BDB043236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043236/BDB043236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043236/BDB043236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50004406 IC50 77 nM High DOI: 10.1021/jm00093a009
PMID: 1495010 		1