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BDBM50022527

E3L044164
Internal ID: BDB044164
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044164/BDB044164.sdf
Basic Properties
Compound ID
E3L044164
Internal ID
BDB044164
Molecular formula
C36H49N5O7
Molecular weight
663.816000
Exact mass
663.363199
XLogP
2.9315
TPSA
162.9500
HBA / HBD
8 / 4
Rotatable bonds
16
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 66.00000000 nM
3 activity record(s) imported
InChIKey
UXEBFVSPJTVVLH-UHFFFAOYSA-N
SMILES
CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)CC(=O)OC(C)C
Aliases
BDBM50022527 (preferred) 3-Hydroxy-4-[3-(1H-imidazol-4-yl)-2-(4-morpholin-4-yl-2-naphthalen-1-ylmethyl-4-oxo-butyrylamino)-propionylamino]-6-methyl-heptanoic acid isopropyl ester (source_name) BDBM50022527 (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:BDBM50022527 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022527 Open - 10.1021/jm00399a001 PMID: 3127587
PubChem CID13913938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)CC(=O)OC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044164/BDB044164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044164/BDB044164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044164/BDB044164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044164/BDB044164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044164/BDB044164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022527 IC50 350 nM Moderate DOI: 10.1021/jm00399a001
PMID: 3127587 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022527 IC50 66 nM High DOI: 10.1021/jm00399a001
PMID: 3127587 		2 source records