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BDBM711128

E3L035831
Internal ID: BDB035831
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035831/BDB035831.sdf
Basic Properties
Compound ID
E3L035831
Internal ID
BDB035831
Molecular formula
C29H32F3N5O3
Molecular weight
555.601000
Exact mass
555.245725
XLogP
4.3578
TPSA
81.5100
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 4.00000000 nM
4 activity record(s) imported
InChIKey
WQGHFGVHDRESMV-BFZJZIARSA-N
SMILES
COCC1(NCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(c5nncn5C)C[C@H](OC)C4)c2)C3=O)CC1
Aliases
BDBM711128 (preferred) BDBM711128 (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:BDBM711128 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 BDBM711128 Open - 10.7270/Q24Q80M6; 10.7270/Q2G44VSH PMID: 38457911
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1(NCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(c5nncn5C)C[C@H](OC)C4)c2)C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035831/BDB035831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035831/BDB035831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035831/BDB035831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035831/BDB035831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035831/BDB035831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711128 IC50 4 nM Very high DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711128 Kd 4.9 nM Very high DOI: 10.7270/Q2G44VSH 1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711128 Kd 4 nM Very high DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711128 IC50 19 nM High DOI: 10.7270/Q2G44VSH 1