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PF-562271

E3L052507
Internal ID: BDB052507
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB052507/BDB052507.sdf
Basic Properties
Compound ID
E3L052507
Internal ID
BDB052507
Molecular formula
C21H20F3N7O3S
Molecular weight
507.498000
Exact mass
507.130043
XLogP
3.1365
TPSA
129.2100
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
Kd unknown 88000.00000000 nM
2 activity record(s) imported
InChIKey
MZDKLVOWGIOKTN-UHFFFAOYSA-N
SMILES
CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
Aliases
BDBM50318884 (preferred) PF-562271 (source_name) BDBM50318884 (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:BDBM50318884 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318884 Open - 10.1021/jm9508853; 10.1021/acs.jmedchem.7b00313 PMID: 8667363; 28471657
PubChem CID11713159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052507/BDB052507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052507/BDB052507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052507/BDB052507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052507/BDB052507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052507/BDB052507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50318884 Kd 88000 nM Low DOI: 10.1021/acs.jmedchem.7b00313
PMID: 28471657 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50318884 Kd 88000 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1