< Back to small molecule database

BDBM747422

E3L038414
Internal ID: BDB038414
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038414/BDB038414.sdf
Basic Properties
Compound ID
E3L038414
Internal ID
BDB038414
Molecular formula
C30H30F3N7O3
Molecular weight
593.610000
Exact mass
593.236222
XLogP
4.7658
TPSA
111.1900
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
43 / 7
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
OLHGLOXJNGIWIC-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1cnn(C)c1-c1cc(C2CC2)nc(N2Cc3c(cc(COCC4(O)CCC4)cc3C(F)(F)F)C2=O)c1
Aliases
BDBM747422 (preferred) BDBM747422 (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:BDBM747422 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747422 Open - 10.7270/Q279498Q
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cnn(C)c1-c1cc(C2CC2)nc(N2Cc3c(cc(COCC4(O)CCC4)cc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038414/BDB038414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038414/BDB038414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038414/BDB038414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038414/BDB038414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038414/BDB038414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747422 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1