< Back to small molecule database

BDBM723436

E3L036038
Internal ID: BDB036038
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB036038/BDB036038.sdf
Basic Properties
Compound ID
E3L036038
Internal ID
BDB036038
Molecular formula
C31H31F5N6O
Molecular weight
598.620000
Exact mass
598.247951
XLogP
6.0812
TPSA
78.0500
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
IXGURUDLKZVNRG-PCFSMJPMSA-N
SMILES
C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(c5nncn5C)C[C@@H](CC#N)C4)c2)C3=O)CCC1(F)F
Aliases
BDBM723436 (preferred) BDBM723436 (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:BDBM723436 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM723436 Open - 10.7270/Q2251PQ1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(c5nncn5C)C[C@@H](CC#N)C4)c2)C3=O)CCC1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036038/BDB036038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036038/BDB036038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036038/BDB036038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036038/BDB036038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036038/BDB036038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM723436 IC50 <5 nM Very high DOI: 10.7270/Q2251PQ1 1