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BDBM582151

E3L028935
Internal ID: BDB028935
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028935/BDB028935.sdf
Basic Properties
Compound ID
E3L028935
Internal ID
BDB028935
Molecular formula
C24H18ClFN6O4S
Molecular weight
540.964000
Exact mass
540.078280
XLogP
3.5558
TPSA
145.1300
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
VCEJWOBASNTLLW-UHFFFAOYSA-N
SMILES
Cc1nc2cc(Cl)c(NC(=O)Cn3cc(-c4cc(F)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)cc2s1
Aliases
BDBM582151 (preferred) 5-[7-[2-[(5-Chloro-2-methyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide (source_name) BDBM582151 (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:BDBM582151 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582151 Open - 10.7270/Q22B92WK
PubChem CID155222631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cc(Cl)c(NC(=O)Cn3cc(-c4cc(F)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028935/BDB028935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028935/BDB028935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028935/BDB028935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028935/BDB028935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028935/BDB028935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582151 Kd 39 nM High DOI: 10.7270/Q22B92WK 1