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BDBM747638

E3L038630
Internal ID: BDB038630
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038630/BDB038630.sdf
Basic Properties
Compound ID
E3L038630
Internal ID
BDB038630
Molecular formula
C31H31N7O2
Molecular weight
533.636000
Exact mass
533.253923
XLogP
4.3141
TPSA
119.9600
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
XGLHUWUOYVUEJF-DEOSSOPVSA-N
SMILES
CC[C@H](O)CNCc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2
Aliases
BDBM747638 (preferred) 4-[2-cyclopropyl-6-[5-[[[(2S)-2-hydroxybutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (source_name) BDBM747638 (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:BDBM747638 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747638 Open - 10.7270/Q279498Q
PubChem CID165411268 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](O)CNCc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038630/BDB038630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038630/BDB038630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038630/BDB038630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038630/BDB038630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038630/BDB038630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747638 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1