< Back to small molecule database

BDBM50022529

E3L044166
Internal ID: BDB044166
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044166/BDB044166.sdf
Basic Properties
Compound ID
E3L044166
Internal ID
BDB044166
Molecular formula
C34H45N5O6
Molecular weight
619.763000
Exact mass
619.336984
XLogP
2.9165
TPSA
153.7200
HBA / HBD
7 / 4
Rotatable bonds
14
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 24.00000000 nM
3 activity record(s) imported
InChIKey
JNHZXGXHSIXVBS-UHFFFAOYSA-N
SMILES
COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCCCC1)Cc1cccc2ccccc12
Aliases
BDBM50022529 (preferred) 2-Hydroxy-3-[3-(1H-imidazol-4-yl)-2-(2-naphthalen-1-ylmethyl-4-oxo-4-piperidin-1-yl-butyrylamino)-propionylamino]-5-methyl-hexanoic acid methyl ester (source_name) BDBM50022529 (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:BDBM50022529 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022529 Open - 10.1021/jm00399a001 PMID: 3127587
PubChem CID13913924 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCCCC1)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044166/BDB044166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044166/BDB044166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044166/BDB044166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044166/BDB044166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044166/BDB044166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022529 IC50 420 nM Moderate DOI: 10.1021/jm00399a001
PMID: 3127587 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022529 IC50 41 nM High DOI: 10.1021/jm00399a001
PMID: 3127587 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022529 IC50 24 nM High DOI: 10.1021/jm00399a001
PMID: 3127587 		1