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BDBM50641998

E3L064917
Internal ID: BDB064917
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064917/BDB064917.sdf
Basic Properties
Compound ID
E3L064917
Internal ID
BDB064917
Molecular formula
C36H41N3O11
Molecular weight
691.734000
Exact mass
691.274109
XLogP
5.3985
TPSA
167.2100
HBA / HBD
10 / 1
Rotatable bonds
12
Heavy atoms / rings
50 / 5
Activity summary
Kd unknown 230.00000000 nM
2 activity record(s) imported
InChIKey
JPGVIUBNPSNSTP-GPWHBBDMSA-N
SMILES
CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(CC)C(=O)[C@H](C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(=O)O)C2(C)C
Aliases
BDBM50641998 (preferred) 2-[5-[2-[(2R,5S)-2-(2-ethoxy-3-methoxy-5-nitrophenyl)-3-ethyl-5-methyl-4-oxoimidazolidin-1-yl]-2-oxoethyl]-3,6-dimethoxy-9,9-dimethylxanthen-4-yl]acetic acid (source_name) BDBM50641998 (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:BDBM50641998 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50641998 Open - 10.7270/Q2RF60P5 PMID: 38894924
PubChem CID177381714 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(CC)C(=O)[C@H](C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(=O)O)C2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064917/BDB064917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064917/BDB064917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064917/BDB064917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064917/BDB064917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064917/BDB064917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641998 IC50 420 nM Moderate DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641998 Kd 230 nM Moderate DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1