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BDBM50520236

E3L059028
Internal ID: BDB059028
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB059028/BDB059028.sdf
Basic Properties
Compound ID
E3L059028
Internal ID
BDB059028
Molecular formula
C18H22ClFN4O
Molecular weight
364.852000
Exact mass
364.146617
XLogP
4.5036
TPSA
50.2800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
FBUAEPXGEQDSDG-TXEJJXNPSA-N
SMILES
COc1ccc(Nc2nc(N3C[C@H](C)C[C@H](C)C3)ncc2F)cc1Cl
Aliases
BDBM50520236 (preferred) N-(3-chloro-4-methoxyphenyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoropyrimidin-4-amine (source_name) BDBM50520236 (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:BDBM50520236 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520236 Open - 10.1021/acs.jmedchem.9b01618 PMID: 31895575
PubChem CID155561643 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nc(N3C[C@H](C)C[C@H](C)C3)ncc2F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059028/BDB059028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059028/BDB059028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059028/BDB059028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059028/BDB059028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059028/BDB059028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50520236 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b01618
PMID: 31895575 		1