BDBM18778 CHEMBL22405::P16::methyl 4-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]butanoate

SMILES: COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1

InChI Key: InChIKey=OFMFFFWVDNFWHA-UHFFFAOYSA-N

Data: 10 KI  3 IC50

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 11 hits for monomerid = 18778   

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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18778 (CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.				J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18778 (CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition constant against Plasmodium falciparum dihydrofolate reductase				J Med Chem 47: 4258-67 (2004) Checked by Author Article DOI: 10.1021/jm040769c BindingDB Entry DOI: 10.7270/Q2HH6JKZ
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18778 (CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Inhibition of the wild-type dihydrofolate reductase (DHFR)				J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) (Plasmodium vivax (malaria parasite P. vivax))	BDBM18778 (CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.690	-12.5	200	n/a	n/a	n/a	n/a	7.0	25
National Center for Genetic Engineering and Biotechnology at Thailand					Assay Description Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...				Antimicrob Agents Chemother 50: 3631-7 (2006) Article DOI: 10.1128/AAC.00448-06 BindingDB Entry DOI: 10.7270/Q2N8781P
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant SP21 (Plasmodium vivax (malaria parasite P. vivax))	BDBM18778 (CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)	PDB MMDB B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.43	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology at Thailand					Assay Description Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...				Antimicrob Agents Chemother 50: 3631-7 (2006) Article DOI: 10.1128/AAC.00448-06 BindingDB Entry DOI: 10.7270/Q2N8781P
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18778 (CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	16.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)				J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18778 (CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	27.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR)				J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18778 (CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	29.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum				J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18778 (CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	145	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum				J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18778 (CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum				J Med Chem 47: 673-80 (2004) Article DOI: 10.1021/jm030165t BindingDB Entry DOI: 10.7270/Q2ST7P8J
					More data for this Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18778 (CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...) Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.23E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description Antiplasmodial activity (IC50) against Plasmodium falciparum Clone with mutant enzyme C59R+S108N- pfDihydrofolate reductase (K1CB1)				J Med Chem 45: 1244-52 (2002) BindingDB Entry DOI: 10.7270/Q2Z89BQ1
					More data for this Ligand-Target Pair