< Back to small molecule database

BDBM50012950

E3L043779
Internal ID: BDB043779
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043779/BDB043779.sdf
Basic Properties
Compound ID
E3L043779
Internal ID
BDB043779
Molecular formula
C35H47N5O7
Molecular weight
649.789000
Exact mass
649.347549
XLogP
2.5414
TPSA
162.9500
HBA / HBD
8 / 4
Rotatable bonds
15
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 6.20000000 nM
2 activity record(s) imported
InChIKey
LAQXJGUAIIHFMN-LZYAHJOFSA-N
SMILES
CC(C)C[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)OC(C)C
Aliases
BDBM50012950 (preferred) 2-Hydroxy-3-[3-(1H-imidazol-4-yl)-2-(4-morpholin-4-yl-2-naphthalen-1-ylmethyl-4-oxo-butyrylamino)-propionylamino]-5-methyl-hexanoic acid isopropyl ester (source_name) BDBM50012950 (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:BDBM50012950 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012950 Open - 10.1021/jm00172a005 PMID: 2120440
PubChem CID44324673 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)OC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043779/BDB043779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043779/BDB043779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043779/BDB043779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043779/BDB043779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043779/BDB043779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012950 IC50 6.2 nM Very high DOI: 10.1021/jm00172a005
PMID: 2120440 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012950 IC50 6.7 nM Very high DOI: 10.1021/jm00172a005
PMID: 2120440 		1