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5-fluoro-4-N-phenylpyrimidine-2,4-diamine

E3L050389
Internal ID: BDB050389
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB050389/BDB050389.sdf
Basic Properties
Compound ID
E3L050389
Internal ID
BDB050389
Molecular formula
C10H9FN4
Molecular weight
204.208000
Exact mass
204.081125
XLogP
1.9415
TPSA
63.8300
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
Kd unknown 180000.00000000 nM
1 activity record(s) imported
InChIKey
GCJMBIZQSVAOHI-UHFFFAOYSA-N
SMILES
Nc1ncc(F)c(Nc2ccccc2)n1
Aliases
BDBM50266777 (preferred) 5-fluoro-4-N-phenylpyrimidine-2,4-diamine (source_name) BDBM50266777 (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:BDBM50266777 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266777 Open - 10.1021/acs.jmedchem.7b00313 PMID: 28471657
PubChem CID80768541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc(F)c(Nc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050389/BDB050389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050389/BDB050389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050389/BDB050389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050389/BDB050389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050389/BDB050389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50266777 Kd 180000 nM Low DOI: 10.1021/acs.jmedchem.7b00313
PMID: 28471657 		1