< Back to small molecule database

BDBM747591

E3L038583
Internal ID: BDB038583
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038583/BDB038583.sdf
Basic Properties
Compound ID
E3L038583
Internal ID
BDB038583
Molecular formula
C30H31ClN6O3
Molecular weight
559.070000
Exact mass
558.214617
XLogP
4.7612
TPSA
105.4000
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
BFPAIMCCSIYCCP-UHFFFAOYSA-N
SMILES
CCOc1cc(-c2ccc(Cl)cc2-c2nncn2C)cc(N2Cc3ccc(CNCC4(O)CCC4)cc3C2=O)n1
Aliases
BDBM747591 (preferred) 2-[4-[4-chloro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-ethoxy-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one (source_name) BDBM747591 (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:BDBM747591 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747591 Open - 10.7270/Q279498Q
PubChem CID165411453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(-c2ccc(Cl)cc2-c2nncn2C)cc(N2Cc3ccc(CNCC4(O)CCC4)cc3C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038583/BDB038583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038583/BDB038583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038583/BDB038583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038583/BDB038583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038583/BDB038583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747591 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1