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BDBM50641996

E3L064915
Internal ID: BDB064915
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064915/BDB064915.sdf
Basic Properties
Compound ID
E3L064915
Internal ID
BDB064915
Molecular formula
C30H28N4O9
Molecular weight
588.573000
Exact mass
588.185628
XLogP
3.7865
TPSA
163.3300
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 78.00000000 nM
2 activity record(s) imported
InChIKey
DVMANWDLYSAEPI-ZOKDDAQRSA-N
SMILES
COc1cc([N+](=O)[O-])cc([C@H]2N(C(=O)COc3ccc4ccc(OC)c(CC(=O)O)c4n3)[C@@H](C)c3cccc(=O)n32)c1C
Aliases
BDBM50641996 (preferred) 2-[7-methoxy-2-[2-[(1S,3S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,3-dihydroimidazo[1,5-a]pyridin-2-yl]-2-oxoethoxy]quinolin-8-yl]acetic acid (source_name) BDBM50641996 (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:BDBM50641996 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50641996 Open - 10.7270/Q2RF60P5 PMID: 38894924
PubChem CID171714574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc([N+](=O)[O-])cc([C@H]2N(C(=O)COc3ccc4ccc(OC)c(CC(=O)O)c4n3)[C@@H](C)c3cccc(=O)n32)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064915/BDB064915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064915/BDB064915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064915/BDB064915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064915/BDB064915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064915/BDB064915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641996 IC50 170 nM Moderate DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641996 Kd 78 nM High DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1