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BDBM50546199

E3L060107
Internal ID: BDB060107
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB060107/BDB060107.sdf
Basic Properties
Compound ID
E3L060107
Internal ID
BDB060107
Molecular formula
C15H13Cl2N5
Molecular weight
334.210000
Exact mass
333.054801
XLogP
4.3295
TPSA
55.6300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 18000.00000000 nM
4 activity record(s) imported
InChIKey
ASQXYGAONBBSHT-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)n1
Aliases
BDBM50546199 (preferred) 5-Chloranyl-~{n}-(4-Chlorophenyl)-2-(3,5-Dimethylpyrazol-1-Yl)pyrimidin-4-Amine (source_name) BDBM50546199 (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:BDBM50546199 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50546199 Open - 10.1021/jm9508853; 10.1021/acs.jmedchem.0c00093; 10.7270/Q2JM2FPW PMID: 8667363; 32352776; 36441945
PubChem CID11853273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060107/BDB060107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060107/BDB060107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060107/BDB060107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060107/BDB060107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060107/BDB060107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50546199 IC50 >20000 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50546199 IC50 18000 nM Low DOI: 10.1021/acs.jmedchem.0c00093
PMID: 32352776 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50546199 Kd 18000 nM Low DOI: 10.7270/Q2JM2FPW
PMID: 36441945 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50546199 Kd 20000 nM Low DOI: 10.7270/Q2JM2FPW
PMID: 36441945 		1