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BDBM696000

E3L034615
Internal ID: BDB034615
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034615/BDB034615.sdf
Basic Properties
Compound ID
E3L034615
Internal ID
BDB034615
Molecular formula
C31H41N7O2
Molecular weight
543.716000
Exact mass
543.332174
XLogP
3.6225
TPSA
88.4100
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
OECKUNKMKVTWCA-MUUNZHRXSA-N
SMILES
CC(C)[C@H]1CN(C)CCN1Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)c1
Aliases
BDBM696000 (preferred) (S)-6-cyclopropyl-4-((2-isopropyl-4-methylpiperazin-1-yl)methyl)-N-(3-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)picolinamide (source_name) BDBM696000 (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:BDBM696000 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM696000 Open - 10.7270/Q2377F6P
PubChem CID164869444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H]1CN(C)CCN1Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034615/BDB034615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034615/BDB034615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034615/BDB034615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034615/BDB034615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034615/BDB034615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM696000 IC50 10 nM Very high DOI: 10.7270/Q2377F6P 1