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BDBM50546198

E3L060106
Internal ID: BDB060106
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB060106/BDB060106.sdf
Basic Properties
Compound ID
E3L060106
Internal ID
BDB060106
Molecular formula
C25H31ClN6O4
Molecular weight
515.014000
Exact mass
514.209531
XLogP
3.3412
TPSA
110.6100
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
AIVBFLKFTLQDJX-GASCZTMLSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)cc(OC)c2n(C)c1=O
Aliases
BDBM50546198 (preferred) 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (source_name) BDBM50546198 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41182 BCL6;BCL5;LAZ3;ZBTB27;ZNF51
B-cell lymphoma 6 protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50546198 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50546198 Open - 10.1021/acs.jmedchem.0c00093 PMID: 32352776
PubChem CID135137589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)cc(OC)c2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060106/BDB060106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060106/BDB060106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060106/BDB060106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060106/BDB060106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060106/BDB060106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50546198 IC50 3 nM Very high DOI: 10.1021/acs.jmedchem.0c00093
PMID: 32352776 		1