< Back to small molecule database

BDBM50641995

E3L064914
Internal ID: BDB064914
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064914/BDB064914.sdf
Basic Properties
Compound ID
E3L064914
Internal ID
BDB064914
Molecular formula
C31H29N3O8
Molecular weight
571.586000
Exact mass
571.195465
XLogP
5.2490
TPSA
141.3300
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
KWVZKPOQMQVSPI-DRKIFQHWSA-N
SMILES
CCOc1ccc([N+](=O)[O-])cc1[C@@H]1c2ccccc2[C@H](C)N1C(=O)COc1ccc2ccc(OC)c(CC(=O)O)c2n1
Aliases
BDBM50641995 (preferred) 2-[2-[2-[(1S,3S)-1-(2-ethoxy-5-nitrophenyl)-3-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethoxy]-7-methoxyquinolin-8-yl]acetic acid (source_name) BDBM50641995 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50641995 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50641995 Open - 10.7270/Q2RF60P5 PMID: 38894924
PubChem CID177381712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc([N+](=O)[O-])cc1[C@@H]1c2ccccc2[C@H](C)N1C(=O)COc1ccc2ccc(OC)c(CC(=O)O)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064914/BDB064914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064914/BDB064914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064914/BDB064914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064914/BDB064914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064914/BDB064914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641995 IC50 900 nM Moderate DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1