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BDBM747424

E3L038416
Internal ID: BDB038416
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038416/BDB038416.sdf
Basic Properties
Compound ID
E3L038416
Internal ID
BDB038416
Molecular formula
C28H28F3N7O2
Molecular weight
551.573000
Exact mass
551.225658
XLogP
4.0648
TPSA
101.1000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
UZYNLGXIPRAGPV-RPWUZVMVSA-N
SMILES
Cn1cnnc1-c1cnn(C)c1-c1cccc(N2Cc3c(cc(CN[C@@H]4CCC[C@@H]4O)cc3C(F)(F)F)C2=O)c1
Aliases
BDBM747424 (preferred) 6-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747424 (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:BDBM747424 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747424 Open - 10.7270/Q279498Q
PubChem CID165411224 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cnn(C)c1-c1cccc(N2Cc3c(cc(CN[C@@H]4CCC[C@@H]4O)cc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038416/BDB038416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038416/BDB038416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038416/BDB038416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038416/BDB038416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038416/BDB038416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747424 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1