BDBM50021776 2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-purin-6-one::2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-purin-6-one (ACV)::ACYCLOVIR::CHEMBL279075

SMILES: Nc1nc2n(COCCO)cnc2c(=O)[nH]1

InChI Key: InChIKey=MKUXAQIIEYXACX-UHFFFAOYSA-N

Data: 3 KI  3 IC50  1 Kd

PDB links: 6 PDB IDs match 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 7 hits for monomerid = 50021776   

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))	BDBM50021776 (2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-pur...) Show SMILES Nc1nc2n(COCCO)cnc2c(=O)[nH]1 Show InChI InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	4.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -1				J Med Chem 30: 867-71 (1987) BindingDB Entry DOI: 10.7270/Q2Z32077
					More data for this Ligand-Target Pair
Purine nucleoside phosphorylase (Homo sapiens (Human))	BDBM50021776 (2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-pur...) Show SMILES Nc1nc2n(COCCO)cnc2c(=O)[nH]1 Show InChI InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	1.80E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description PNP activity in human RBC				J Med Chem 36: 1024-31 (1993) BindingDB Entry DOI: 10.7270/Q2CV4JCQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidine kinase, cytosolic (Homo sapiens (Human))	BDBM50021776 (2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-pur...) Show SMILES Nc1nc2n(COCCO)cnc2c(=O)[nH]1 Show InChI InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	1.80E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -2				J Med Chem 30: 867-71 (1987) BindingDB Entry DOI: 10.7270/Q2Z32077
					More data for this Ligand-Target Pair
Thymidine kinase (Macacine herpesvirus 1)	BDBM50021776 (2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-pur...) Show SMILES Nc1nc2n(COCCO)cnc2c(=O)[nH]1 Show InChI InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+6	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)	BDBM50021776 (2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-pur...) Show SMILES Nc1nc2n(COCCO)cnc2c(=O)[nH]1 Show InChI InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
GLSynthesis Inc. Curated by ChEMBL					Assay Description Inhibition of Herpes simplex virus 2 recombinant thymidine kinase				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
Purine nucleoside phosphorylase (Mycobacterium tuberculosis)	BDBM50021776 (2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-pur...) Show SMILES Nc1nc2n(COCCO)cnc2c(=O)[nH]1 Show InChI InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a
Pontif£cia Universidade Cat£lica do Rio Grande do Sul (PUCRS) Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis purine nucleoside phosphorylase by spectrophotometric analysis				Bioorg Med Chem 18: 4769-74 (2011) Article DOI: 10.1016/j.bmc.2010.05.009 BindingDB Entry DOI: 10.7270/Q2TQ62T5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidine kinase (Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)	BDBM50021776 (2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-pur...) Show SMILES Nc1nc2n(COCCO)cnc2c(=O)[nH]1 Show InChI InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)	PDB MMDB B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.22E+5	n/a	n/a	n/a	n/a	n/a	n/a
GLSynthesis Inc. Curated by ChEMBL					Assay Description Inhibition of Herpes simplex virus 1 recombinant thymidine kinase				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				3D Structure (crystal)