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BDBM50642750

E3L064929
Internal ID: BDB064929
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064929/BDB064929.sdf
Basic Properties
Compound ID
E3L064929
Internal ID
BDB064929
Molecular formula
C19H20N6OS
Molecular weight
380.477000
Exact mass
380.141930
XLogP
3.5881
TPSA
85.5900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 92.00000000 nM
1 activity record(s) imported
InChIKey
HLTYLYWZQABRHF-LBPRGKRZSA-N
SMILES
C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccnc(C3CC3)n2)c1
Aliases
BDBM50642750 (preferred) 2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide (source_name) BDBM50642750 (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:BDBM50642750 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642750 Open - 10.7270/Q2930ZTS PMID: 38181380
PubChem CID139360895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccnc(C3CC3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064929/BDB064929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064929/BDB064929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064929/BDB064929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064929/BDB064929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064929/BDB064929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642750 IC50 92 nM High DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1