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BDBM50602179

E3L062487
Internal ID: BDB062487
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062487/BDB062487.sdf
Basic Properties
Compound ID
E3L062487
Internal ID
BDB062487
Molecular formula
C22H23BrFN7O
Molecular weight
500.376000
Exact mass
499.113149
XLogP
3.9557
TPSA
95.0700
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
Kd unknown 1370.00000000 nM
2 activity record(s) imported
InChIKey
YJGYJPZYSQTACG-OKILXGFUSA-N
SMILES
C[C@@H]1CN(c2ncc(F)c(Nc3ccc(NC(=O)c4cccc(Br)n4)cc3)n2)C[C@H](C)N1
Aliases
BDBM50602179 (preferred) 6-bromo-N-[4-[[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide (source_name) BDBM50602179 (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:BDBM50602179 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602179 Open - 10.7270/Q2JM2FPW PMID: 36441945
PubChem CID168296180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ncc(F)c(Nc3ccc(NC(=O)c4cccc(Br)n4)cc3)n2)C[C@H](C)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062487/BDB062487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062487/BDB062487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062487/BDB062487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062487/BDB062487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062487/BDB062487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602179 Kd 1370 nM Low DOI: 10.7270/Q2JM2FPW
PMID: 36441945 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602179 Kd 1610 nM Low DOI: 10.7270/Q2JM2FPW
PMID: 36441945 		1