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BDBM50641997

E3L064916
Internal ID: BDB064916
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064916/BDB064916.sdf
Basic Properties
Compound ID
E3L064916
Internal ID
BDB064916
Molecular formula
C29H26N4O8
Molecular weight
558.547000
Exact mass
558.175064
XLogP
3.7779
TPSA
154.1000
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 44.00000000 nM
2 activity record(s) imported
InChIKey
SYFREUZGPARRRF-ADKRDUOOSA-N
SMILES
COc1ccc2ccc(OCC(=O)N3[C@@H](C)c4cccc(=O)n4[C@H]3c3cc([N+](=O)[O-])ccc3C)nc2c1CC(=O)O
Aliases
BDBM50641997 (preferred) 2-(7-methoxy-2-{2-[(1S,3S)-1-methyl-3-(2-methyl-5-nitrophenyl)-5-oxo-1H,2H,3H,5H-imidazo[1,5-a]pyridin-2-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid (source_name) BDBM50641997 (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:BDBM50641997 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50641997 Open - 10.7270/Q2RF60P5 PMID: 38894924
PubChem CID177381713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2ccc(OCC(=O)N3[C@@H](C)c4cccc(=O)n4[C@H]3c3cc([N+](=O)[O-])ccc3C)nc2c1CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064916/BDB064916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064916/BDB064916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064916/BDB064916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064916/BDB064916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064916/BDB064916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641997 IC50 150 nM Moderate DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641997 Kd 44 nM High DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1