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BDBM50642751

E3L064930
Internal ID: BDB064930
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064930/BDB064930.sdf
Basic Properties
Compound ID
E3L064930
Internal ID
BDB064930
Molecular formula
C20H22N6O
Molecular weight
362.437000
Exact mass
362.185509
XLogP
3.0810
TPSA
85.5900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 88.00000000 nM
2 activity record(s) imported
InChIKey
ZXMXDDSSNLVNRJ-CYBMUJFWSA-N
SMILES
C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2ccnc(C3CC3)n2)c1
Aliases
BDBM50642751 (preferred) 2-cyclopropyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyrimidine-4-carboxamide (source_name) BDBM50642751 (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:BDBM50642751 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642751 Open - 10.7270/Q2930ZTS PMID: 38181380
PubChem CID139360604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2ccnc(C3CC3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064930/BDB064930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064930/BDB064930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064930/BDB064930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064930/BDB064930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064930/BDB064930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642751 IC50 1700 nM Low DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642751 IC50 88 nM High DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1