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BDBM50520230

E3L059022
Internal ID: BDB059022
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB059022/BDB059022.sdf
Basic Properties
Compound ID
E3L059022
Internal ID
BDB059022
Molecular formula
C29H31FN6O2S
Molecular weight
546.672000
Exact mass
546.221323
XLogP
5.8437
TPSA
91.4100
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1730.00000000 nM
1 activity record(s) imported
InChIKey
NGMZWDSRIMNTJY-KDURUIRLSA-N
SMILES
COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2C)s1
Aliases
BDBM50520230 (preferred) N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide (source_name) BDBM50520230 (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:BDBM50520230 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520230 Open - 10.1021/acs.jmedchem.9b01618 PMID: 31895575
PubChem CID155550965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2C)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059022/BDB059022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059022/BDB059022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059022/BDB059022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059022/BDB059022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059022/BDB059022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50520230 IC50 1730 nM Low DOI: 10.1021/acs.jmedchem.9b01618
PMID: 31895575 		1