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BDBM50520218

E3L059010
Internal ID: BDB059010
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB059010/BDB059010.sdf
Basic Properties
Compound ID
E3L059010
Internal ID
BDB059010
Molecular formula
C15H18ClFN4O
Molecular weight
324.787000
Exact mass
324.115317
XLogP
4.2333
TPSA
59.0700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
MIYGPOVDNBVEMG-UHFFFAOYSA-N
SMILES
CCCCNc1ncc(F)c(Nc2ccc(OC)c(Cl)c2)n1
Aliases
BDBM50520218 (preferred) 2-N-butyl-4-N-(3-chloro-4-methoxyphenyl)-5-fluoropyrimidine-2,4-diamine (source_name) BDBM50520218 (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:BDBM50520218 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520218 Open - 10.1021/acs.jmedchem.9b01618 PMID: 31895575
PubChem CID155551469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1ncc(F)c(Nc2ccc(OC)c(Cl)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059010/BDB059010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059010/BDB059010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059010/BDB059010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059010/BDB059010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059010/BDB059010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50520218 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b01618
PMID: 31895575 		1