< Back to small molecule database

BDBM710782

E3L035490
Internal ID: BDB035490
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035490/BDB035490.sdf
Basic Properties
Compound ID
E3L035490
Internal ID
BDB035490
Molecular formula
C30H31F3N6O
Molecular weight
548.613000
Exact mass
548.251144
XLogP
5.7082
TPSA
86.8400
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 830.00000000 nM
2 activity record(s) imported
InChIKey
HYNCPFLCZJKDDV-COKJOHSESA-N
SMILES
Cn1cnnc1[C@@H](c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)[C@H]1C[C@@H](C#N)C1
Aliases
BDBM710782 (preferred) BDBM710782 (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:BDBM710782 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 BDBM710782 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@@H](c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)[C@H]1C[C@@H](C#N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035490/BDB035490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035490/BDB035490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035490/BDB035490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035490/BDB035490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035490/BDB035490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710782 Kd 980 nM Moderate DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710782 IC50 830 nM Moderate DOI: 10.7270/Q2G44VSH 1