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BDBM747650

E3L038642
Internal ID: BDB038642
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038642/BDB038642.sdf
Basic Properties
Compound ID
E3L038642
Internal ID
BDB038642
Molecular formula
C27H20F2N6O2
Molecular weight
498.493000
Exact mass
498.161580
XLogP
4.2241
TPSA
107.9300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
KACLRVRPKMKSLF-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CO)c(F)c3F)C2=O)c1
Aliases
BDBM747650 (preferred) 4-[2-cyclopropyl-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (source_name) BDBM747650 (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:BDBM747650 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747650 Open - 10.7270/Q279498Q
PubChem CID165410920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CO)c(F)c3F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038642/BDB038642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038642/BDB038642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038642/BDB038642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038642/BDB038642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038642/BDB038642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747650 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1