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BDBM775021

E3L041594
Internal ID: BDB041594
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041594/BDB041594.sdf
Basic Properties
Compound ID
E3L041594
Internal ID
BDB041594
Molecular formula
C22H23N5O2
Molecular weight
389.459000
Exact mass
389.185175
XLogP
3.4985
TPSA
89.7700
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
XXQSMSLKXMPNNK-CQSZACIVSA-N
SMILES
C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2ccc(C=O)c(C3CC3)n2)c1
Aliases
BDBM775021 (preferred) 6-cyclopropyl-5-formyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide (source_name) BDBM775021 (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:BDBM775021 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775021 Open - 10.7270/Q26D5ZSD
PubChem CID139349666 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)c2ccc(C=O)c(C3CC3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041594/BDB041594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041594/BDB041594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041594/BDB041594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041594/BDB041594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041594/BDB041594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM775021 IC50 60 nM High DOI: 10.7270/Q26D5ZSD 1