BDBM21866 2-phenylamino-9-(4-hydroxybutyl)-6-oxopurine::9-(4-hydroxybutyl)-2-(phenylamino)-6,9-dihydro-3H-purin-6-one::CHEMBL406254::HBPG

SMILES: OCCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O

InChI Key: InChIKey=JHBXNPBKSPYOFT-UHFFFAOYSA-N

Data: 1 KI  5 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 21866   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Thymidine kinase, cytosolic (Homo sapiens (Human))	BDBM21866 (2-phenylamino-9-(4-hydroxybutyl)-6-oxopurine | 9-(...) Show SMILES OCCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O Show InChI InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Binding affinity of the compound towards HSV-1 thymidine kinase was determined				J Med Chem 38: 49-57 (1995) BindingDB Entry DOI: 10.7270/Q2G44PBM
					More data for this Ligand-Target Pair
Thymidine kinase (Human herpesvirus 2)	BDBM21866 (2-phenylamino-9-(4-hydroxybutyl)-6-oxopurine | 9-(...) Show SMILES OCCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O Show InChI InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
GLSynthesis Inc.					Assay Description Recombinant HSV TKs were assayed in reaction mixture containing substrate [3H-methyl]TdR and test compounds. After reaction was stopped, the radioact...				J Med Chem 48: 3919-29 (2005) Article DOI: 10.1021/jm049059x BindingDB Entry DOI: 10.7270/Q2D21VWD
					More data for this Ligand-Target Pair
Thymidine kinase (Macacine herpesvirus 1)	BDBM21866 (2-phenylamino-9-(4-hydroxybutyl)-6-oxopurine | 9-(...) Show SMILES OCCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O Show InChI InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)	UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
GLSynthesis Inc. Curated by ChEMBL					Assay Description Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation				Antimicrob Agents Chemother 51: 2028-34 (2007) Article DOI: 10.1128/AAC.01284-06 BindingDB Entry DOI: 10.7270/Q2RN38R9
					More data for this Ligand-Target Pair
Thymidine kinase (Human herpesvirus 2)	BDBM21866 (2-phenylamino-9-(4-hydroxybutyl)-6-oxopurine | 9-(...) Show SMILES OCCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O Show InChI InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	2.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HSV-2 thymidine kinase, 2 microM [3H]-thymidine and ATP as phosphate donor				J Med Chem 38: 49-57 (1995) BindingDB Entry DOI: 10.7270/Q2G44PBM
					More data for this Ligand-Target Pair
Thymidine kinase (Human herpesvirus 1)	BDBM21866 (2-phenylamino-9-(4-hydroxybutyl)-6-oxopurine | 9-(...) Show SMILES OCCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O Show InChI InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	7.5	37
GLSynthesis Inc.					Assay Description Recombinant HSV TKs were assayed in reaction mixture containing substrate [3H-methyl]TdR and test compounds. After reaction was stopped, the radioact...				J Med Chem 48: 3919-29 (2005) Article DOI: 10.1021/jm049059x BindingDB Entry DOI: 10.7270/Q2D21VWD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidine kinase (Human herpesvirus 1)	BDBM21866 (2-phenylamino-9-(4-hydroxybutyl)-6-oxopurine | 9-(...) Show SMILES OCCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O Show InChI InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HSV-1 thymidine kinase, 1 microM [3H]-thymidine and ATP as phosphate donor				J Med Chem 38: 49-57 (1995) BindingDB Entry DOI: 10.7270/Q2G44PBM
					More data for this Ligand-Target Pair				3D Structure (crystal)