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BDBM50520237

E3L059029
Internal ID: BDB059029
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB059029/BDB059029.sdf
Basic Properties
Compound ID
E3L059029
Internal ID
BDB059029
Molecular formula
C17H20ClFN4O
Molecular weight
350.825000
Exact mass
350.130967
XLogP
4.7659
TPSA
59.0700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 7410.00000000 nM
1 activity record(s) imported
InChIKey
TWGARLKXIPBSMU-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2nc(NC3CCCCC3)ncc2F)cc1Cl
Aliases
BDBM50520237 (preferred) 4-N-(3-chloro-4-methoxyphenyl)-2-N-cyclohexyl-5-fluoropyrimidine-2,4-diamine (source_name) BDBM50520237 (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:BDBM50520237 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520237 Open - 10.1021/acs.jmedchem.9b01618 PMID: 31895575
PubChem CID155538022 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nc(NC3CCCCC3)ncc2F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059029/BDB059029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059029/BDB059029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059029/BDB059029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059029/BDB059029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059029/BDB059029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50520237 IC50 7410 nM Low DOI: 10.1021/acs.jmedchem.9b01618
PMID: 31895575 		1