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BDBM50004398

E3L043228
Internal ID: BDB043228
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043228/BDB043228.sdf
Basic Properties
Compound ID
E3L043228
Internal ID
BDB043228
Molecular formula
C39H59N7O6S
Molecular weight
754.011000
Exact mass
753.424754
XLogP
3.3327
TPSA
177.7800
HBA / HBD
9 / 6
Rotatable bonds
17
Heavy atoms / rings
53 / 6
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
PGNVZOWWCORLLI-HTFLNRIMSA-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)CSCC(=O)NC1CN2CCC1CC2
Aliases
BDBM50004398 (preferred) BDBM50004398 (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:BDBM50004398 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50004398 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)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)NC1CN2CCC1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043228/BDB043228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043228/BDB043228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043228/BDB043228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043228/BDB043228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043228/BDB043228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50004398 IC50 29 nM High DOI: 10.1021/jm00093a009
PMID: 1495010 		1