< Back to small molecule database

BDBM50055909

E3L045045
Internal ID: BDB045045
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045045/BDB045045.sdf
Basic Properties
Compound ID
E3L045045
Internal ID
BDB045045
Molecular formula
C30H31N5O6
Molecular weight
557.607000
Exact mass
557.227434
XLogP
1.9106
TPSA
149.9200
HBA / HBD
7 / 4
Rotatable bonds
11
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 8400.00000000 nM
1 activity record(s) imported
InChIKey
ZVHZJFRBDYJHEP-QHCPKHFHSA-N
SMILES
COc1ccc(CC(=O)NC(=N)N[C@@H](Cc2ccccc2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1OC
Aliases
BDBM50055909 (preferred) (2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide (source_name) BDBM50055909 (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:BDBM50055909 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50055909 Open - 10.1016/j.bmcl.2014.07.054 PMID: 25086681
PubChem CID90285921 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CC(=O)NC(=N)N[C@@H](Cc2ccccc2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045045/BDB045045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045045/BDB045045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045045/BDB045045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045045/BDB045045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045045/BDB045045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50055909 IC50 8400 nM Low DOI: 10.1016/j.bmcl.2014.07.054
PMID: 25086681 		1