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BDBM50641993

E3L064912
Internal ID: BDB064912
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064912/BDB064912.sdf
Basic Properties
Compound ID
E3L064912
Internal ID
BDB064912
Molecular formula
C28H29ClN4O10
Molecular weight
617.011000
Exact mass
616.157221
XLogP
3.6061
TPSA
170.8700
HBA / HBD
10 / 1
Rotatable bonds
11
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 380.00000000 nM
2 activity record(s) imported
InChIKey
WDYGWGFAOSXCGD-PGGUUEOZSA-N
SMILES
CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1cc(Cl)c2ccc(OC)c(CC(=O)O)c2n1
Aliases
BDBM50641993 (preferred) 2-[4-chloro-2-[2-[(2R,5S)-2-(2-ethoxy-3-methoxy-5-nitrophenyl)-3,5-dimethyl-4-oxoimidazolidin-1-yl]-2-oxoethoxy]-7-methoxyquinolin-8-yl]acetic acid (source_name) BDBM50641993 (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:BDBM50641993 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50641993 Open - 10.7270/Q2RF60P5 PMID: 38894924
PubChem CID177381710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1cc(Cl)c2ccc(OC)c(CC(=O)O)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064912/BDB064912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064912/BDB064912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064912/BDB064912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064912/BDB064912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064912/BDB064912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641993 IC50 380 nM Moderate DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641993 Kd 570 nM Moderate DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1