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BDBM747679

E3L038671
Internal ID: BDB038671
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038671/BDB038671.sdf
Basic Properties
Compound ID
E3L038671
Internal ID
BDB038671
Molecular formula
C33H32N6O2
Molecular weight
544.659000
Exact mass
544.258674
XLogP
6.1604
TPSA
96.9300
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
41 / 7
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
IBTUBXJOZBRUEX-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(COCC4CCCC4)cc3C2=O)c1
Aliases
BDBM747679 (preferred) 4-[2-[5-(cyclopentylmethoxymethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (source_name) BDBM747679 (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:BDBM747679 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747679 Open - 10.7270/Q279498Q
PubChem CID165411650 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(N2Cc3ccc(COCC4CCCC4)cc3C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038671/BDB038671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038671/BDB038671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038671/BDB038671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038671/BDB038671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038671/BDB038671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747679 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1