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BDBM50627127

E3L063802
Internal ID: BDB063802
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB063802/BDB063802.sdf
Basic Properties
Compound ID
E3L063802
Internal ID
BDB063802
Molecular formula
C31H33F3N6O
Molecular weight
562.640000
Exact mass
562.266794
XLogP
6.0983
TPSA
86.8400
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
Kd unknown 0.55000000 nM
5 activity record(s) imported
InChIKey
VCIZTTBXGHPRNG-OAFSWBPASA-N
SMILES
Cn1cnnc1C(c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)[C@H]1C[C@H](CC#N)C1
Aliases
BDBM50627127 (preferred) BDBM50627127 (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:BDBM50627127 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 BDBM50627127 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 Cn1cnnc1C(c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)[C@H]1C[C@H](CC#N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063802/BDB063802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063802/BDB063802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063802/BDB063802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063802/BDB063802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063802/BDB063802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50627127 IC50 3 nM Very high DOI: 10.1021/acsmedchemlett.3c00247
PMID: 37465298 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50627127 Kd 0.55 nM Very high DOI: 10.7270/Q2G44VSH 1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50627127 Kd 78 nM High DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM50627127 IC50 2.5 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM50627127 IC50 61 nM High DOI: 10.7270/Q2G44VSH 1