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BDBM585844

E3L029344
Internal ID: BDB029344
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB029344/BDB029344.sdf
Basic Properties
Compound ID
E3L029344
Internal ID
BDB029344
Molecular formula
C22H24N6O2
Molecular weight
404.474000
Exact mass
404.196074
XLogP
2.5539
TPSA
94.8200
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 3.50000000 nM
7 activity record(s) imported
InChIKey
VMVFABHXOIBCAE-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1
Aliases
BDBM585844 (preferred) 2-Cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl]phenyl]-4-pyrimidinecarboxamide (source_name) BDBM585844 (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:BDBM585844 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM585844 Open - 10.7270/Q2280CGT; 10.7270/Q2930ZTS; 10.7270/Q24Q80M6 PMID: 38181380; 38457911
PubChem CID139350084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029344/BDB029344.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029344/BDB029344.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029344/BDB029344.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029344/BDB029344.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029344/BDB029344.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585844 IC50 21 nM High DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585844 IC50 20 nM High DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585844 IC50 3.5 nM Very high DOI: 10.7270/Q2280CGT 1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585844 IC50 21 nM High DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585844 IC50 >5 nM Uncertain DOI: 10.7270/Q2280CGT 1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585844 IC50 790 nM Moderate DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585844 Kd 20 nM High DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1