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BDBM50627125

E3L063800
Internal ID: BDB063800
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB063800/BDB063800.sdf
Basic Properties
Compound ID
E3L063800
Internal ID
BDB063800
Molecular formula
C28H29ClF3N5O
Molecular weight
544.021000
Exact mass
543.201273
XLogP
5.7138
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
Kd unknown 0.75000000 nM
5 activity record(s) imported
InChIKey
UEPKOBLDGLEGJN-JKCYLYBBSA-N
SMILES
Cn1cnnc1[C@]1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[C@H](Cl)C1
Aliases
BDBM50627125 (preferred) BDBM50627125 (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:BDBM50627125 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 BDBM50627125 Open - 10.1021/acsmedchemlett.3c00247; 10.7270/Q2G44VSH PMID: 37465298
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@]1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[C@H](Cl)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063800/BDB063800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063800/BDB063800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063800/BDB063800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063800/BDB063800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063800/BDB063800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50627125 IC50 4 nM Very high DOI: 10.1021/acsmedchemlett.3c00247
PMID: 37465298 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50627125 Kd 1.3 nM Very high DOI: 10.7270/Q2G44VSH 1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50627125 Kd 0.75 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM50627125 IC50 4.1 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM50627125 IC50 6.8 nM Very high DOI: 10.7270/Q2G44VSH 1