< Back to small molecule database

BDBM747381

E3L038373
Internal ID: BDB038373
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038373/BDB038373.sdf
Basic Properties
Compound ID
E3L038373
Internal ID
BDB038373
Molecular formula
C22H22N8O2
Molecular weight
430.472000
Exact mass
430.186572
XLogP
2.1060
TPSA
112.5200
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
PLVLRDSYAXKSGD-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1cnn(C)c1-c1cccc(NC(=O)c2cc(=O)n(C)c(C3CC3)n2)c1
Aliases
BDBM747381 (preferred) 2-cyclopropyl-1-methyl-N-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-oxopyrimidine-4-carboxamide (source_name) BDBM747381 (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:BDBM747381 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747381 Open - 10.7270/Q279498Q
PubChem CID165410993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cnn(C)c1-c1cccc(NC(=O)c2cc(=O)n(C)c(C3CC3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038373/BDB038373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038373/BDB038373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038373/BDB038373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038373/BDB038373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038373/BDB038373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747381 IC50 30000 nM Low DOI: 10.7270/Q279498Q 1