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BDBM50022581

E3L044170
Internal ID: BDB044170
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044170/BDB044170.sdf
Basic Properties
Compound ID
E3L044170
Internal ID
BDB044170
Molecular formula
C36H57N5O6
Molecular weight
655.881000
Exact mass
655.430885
XLogP
4.4121
TPSA
162.5100
HBA / HBD
7 / 5
Rotatable bonds
18
Heavy atoms / rings
47 / 2
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
UJUSKJMNWWPADG-QNSHJKJTSA-N
SMILES
CCCCNC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(OC(=O)C(C)(C)C)c1ccccc1)C(C)C
Aliases
BDBM50022581 (preferred) 2,2-Dimethyl-propionic acid 1-[1-(4-butylcarbamoyl-2-hydroxy-1-isobutyl-5-methyl-hexylcarbamoyl)-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-1-phenyl-ethyl ester (source_name) BDBM50022581 (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:BDBM50022581 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022581 Open - 10.1021/jm00117a027 PMID: 3137345
PubChem CID44297439 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(OC(=O)C(C)(C)C)c1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044170/BDB044170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044170/BDB044170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044170/BDB044170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044170/BDB044170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044170/BDB044170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022581 IC50 20 nM High DOI: 10.1021/jm00117a027
PMID: 3137345 		1