< Back to small molecule database

BDBM710808

E3L035516
Internal ID: BDB035516
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035516/BDB035516.sdf
Basic Properties
Compound ID
E3L035516
Internal ID
BDB035516
Molecular formula
C29H32F3N5O2
Molecular weight
539.602000
Exact mass
539.250810
XLogP
4.9789
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
Kd unknown 710.00000000 nM
2 activity record(s) imported
InChIKey
UOLRSTWIKBTUGC-CQHAJPFMSA-N
SMILES
COC[C@@H]1CC1(c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)c1nncn1C
Aliases
BDBM710808 (preferred) 2-(3-((2R)-2-(methoxymethyl)-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclopropyl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM710808 (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:BDBM710808 medium
; target=E3 ubiquitin-protein ligase CBL-B; Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710808 Open - 10.7270/Q2G44VSH
PubChem CID168262627 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H]1CC1(c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)c1nncn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035516/BDB035516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035516/BDB035516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035516/BDB035516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035516/BDB035516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035516/BDB035516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710808 Kd 710 nM Moderate DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710808 IC50 1900 nM Low DOI: 10.7270/Q2G44VSH 1