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BDBM50520219

E3L059011
Internal ID: BDB059011
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB059011/BDB059011.sdf
Basic Properties
Compound ID
E3L059011
Internal ID
BDB059011
Molecular formula
C14H16ClFN4O2
Molecular weight
326.759000
Exact mass
326.094582
XLogP
2.8156
TPSA
79.3000
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 860.00000000 nM
1 activity record(s) imported
InChIKey
SQJBEAHRTHLBGO-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2nc(NCCCO)ncc2F)cc1Cl
Aliases
BDBM50520219 (preferred) 3-[[4-(3-Chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol (source_name) BDBM50520219 (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:BDBM50520219 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520219 Open - 10.1021/acs.jmedchem.9b01618 PMID: 31895575
PubChem CID155546160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nc(NCCCO)ncc2F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059011/BDB059011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059011/BDB059011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059011/BDB059011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059011/BDB059011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059011/BDB059011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50520219 IC50 860 nM Moderate DOI: 10.1021/acs.jmedchem.9b01618
PMID: 31895575 		1