< Back to small molecule database

BDBM747395

E3L038387
Internal ID: BDB038387
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038387/BDB038387.sdf
Basic Properties
Compound ID
E3L038387
Internal ID
BDB038387
Molecular formula
C31H31ClN6O2
Molecular weight
555.082000
Exact mass
554.219702
XLogP
5.2399
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 7
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
IRVSAQVNEJRBCD-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1cc(Cl)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(CNCC4(O)CCC4)cc3C2=O)c1
Aliases
BDBM747395 (preferred) 2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one (source_name) BDBM747395 (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:BDBM747395 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747395 Open - 10.7270/Q279498Q
PubChem CID165411196 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cc(Cl)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(CNCC4(O)CCC4)cc3C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038387/BDB038387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038387/BDB038387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038387/BDB038387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038387/BDB038387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038387/BDB038387.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747395 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1