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BDBM50520223

E3L059015
Internal ID: BDB059015
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB059015/BDB059015.sdf
Basic Properties
Compound ID
E3L059015
Internal ID
BDB059015
Molecular formula
C17H21ClFN5O
Molecular weight
365.840000
Exact mass
365.141866
XLogP
3.5274
TPSA
62.3100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 890.00000000 nM
1 activity record(s) imported
InChIKey
GAAWBNXNPRJDSW-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2nc(NC3CCN(C)CC3)ncc2F)cc1Cl
Aliases
BDBM50520223 (preferred) 4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1-methylpiperidin-4-yl)pyrimidine-2,4-diamine (source_name) BDBM50520223 (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:BDBM50520223 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520223 Open - 10.1021/acs.jmedchem.9b01618 PMID: 31895575
PubChem CID155517294 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nc(NC3CCN(C)CC3)ncc2F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059015/BDB059015.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059015/BDB059015.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059015/BDB059015.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059015/BDB059015.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059015/BDB059015.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50520223 IC50 890 nM Moderate DOI: 10.1021/acs.jmedchem.9b01618
PMID: 31895575 		1