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BDBM50627129

E3L063804
Internal ID: BDB063804
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB063804/BDB063804.sdf
Basic Properties
Compound ID
E3L063804
Internal ID
BDB063804
Molecular formula
C30H32F3N5O2
Molecular weight
551.613000
Exact mass
551.250810
XLogP
4.9773
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 7
Activity summary
Kd unknown 0.80000000 nM
3 activity record(s) imported
InChIKey
GPZUXZGXTOGHQQ-JAHKUGPBSA-N
SMILES
CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CNC5CC6CC6C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM50627129 (preferred) BDBM50627129 (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:BDBM50627129 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 BDBM50627129 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 CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CNC5CC6CC6C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063804/BDB063804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063804/BDB063804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063804/BDB063804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063804/BDB063804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063804/BDB063804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50627129 IC50 4 nM Very high DOI: 10.1021/acsmedchemlett.3c00247
PMID: 37465298 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50627129 Kd 0.8 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM50627129 IC50 4.1 nM Very high DOI: 10.7270/Q2G44VSH 1