< Back to small molecule database

BDBM50022530

E3L044167
Internal ID: BDB044167
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044167/BDB044167.sdf
Basic Properties
Compound ID
E3L044167
Internal ID
BDB044167
Molecular formula
C31H41N5O6
Molecular weight
579.698000
Exact mass
579.305684
XLogP
1.9922
TPSA
153.7200
HBA / HBD
7 / 4
Rotatable bonds
14
Heavy atoms / rings
42 / 3
Activity summary
IC50 unknown 25.00000000 nM
3 activity record(s) imported
InChIKey
RZMOWKJDMKEJNI-UHFFFAOYSA-N
SMILES
COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)N(C)C)Cc1cccc2ccccc12
Aliases
BDBM50022530 (preferred) 3-[2-(3-Dimethylcarbamoyl-2-naphthalen-1-ylmethyl-propionylamino)-3-(1H-imidazol-4-yl)-propionylamino]-2-hydroxy-5-methyl-hexanoic acid methyl ester (source_name) BDBM50022530 (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:BDBM50022530 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022530 Open - 10.1021/jm00399a001 PMID: 3127587
PubChem CID13913931 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)N(C)C)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044167/BDB044167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044167/BDB044167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044167/BDB044167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044167/BDB044167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044167/BDB044167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022530 IC50 64 nM High DOI: 10.1021/jm00399a001
PMID: 3127587 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022530 IC50 25 nM High DOI: 10.1021/jm00399a001
PMID: 3127587 		2 source records