< Back to small molecule database

BDBM711066

E3L035771
Internal ID: BDB035771
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035771/BDB035771.sdf
Basic Properties
Compound ID
E3L035771
Internal ID
BDB035771
Molecular formula
C29H32F3N5O4
Molecular weight
571.600000
Exact mass
571.240639
XLogP
4.1304
TPSA
98.5800
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 130.00000000 nM
2 activity record(s) imported
InChIKey
PZEREPZOAADTTK-XENLWRSMSA-N
SMILES
CCC(NCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@]3(c4nncn4C)C[C@H](OC)C3)c1)C2=O)C(=O)OC
Aliases
BDBM711066 (preferred) BDBM711066 (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:BDBM711066 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 BDBM711066 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(NCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@]3(c4nncn4C)C[C@H](OC)C3)c1)C2=O)C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035771/BDB035771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035771/BDB035771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035771/BDB035771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035771/BDB035771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035771/BDB035771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711066 Kd 170 nM Moderate DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711066 IC50 130 nM Moderate DOI: 10.7270/Q2G44VSH 1