BDBM50138952 1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine::1-(3-chlorophenyl)-6-heptyl-1,6-dihydro-1,3,5-triazine-2,4-diamine::CHEMBL346963

SMILES: CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1

InChI Key: InChIKey=INPCCFXNOLNBBO-UHFFFAOYSA-N

Data: 5 KI  6 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 = 50138952   

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))	BDBM50138952 (1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]tr...) Show SMILES CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:8,11| Show InChI InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)	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 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))	BDBM50138952 (1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]tr...) Show SMILES CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:8,11| Show InChI InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	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))	BDBM50138952 (1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]tr...) Show SMILES CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:8,11| Show InChI InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	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))	BDBM50138952 (1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]tr...) Show SMILES CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:8,11| Show InChI InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70	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))	BDBM50138952 (1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]tr...) Show SMILES CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:8,11| Show InChI InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.80	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 (A16V+S108T 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))	BDBM50138952 (1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]tr...) Show SMILES CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:8,11| Show InChI InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description In vitro anti-plasmodial activity against Plasmodium falciparum with mutant C59R+S108N (K1CB1) dihydrofolate reductase.				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))	BDBM50138952 (1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]tr...) Show SMILES CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:8,11| Show InChI InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description In vitro anti-plasmodial activity against Plasmodium falciparum with mutant C59R+S108N+I164L (Csl-2) dihydrofolate reductase.				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))	BDBM50138952 (1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]tr...) Show SMILES CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:8,11| Show InChI InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description In vitro anti-plasmodial activity against Plasmodium falciparum with wild type dihydrofolate reductase (TM4/8.2).				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))	BDBM50138952 (1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]tr...) Show SMILES CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:8,11| Show InChI InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description In vitro anti-plasmodial activity against Plasmodium falciparum with mutant CN51I+C59R+S108N+I164L (V1/S) dihydrofolate reductase.				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))	BDBM50138952 (1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]tr...) Show SMILES CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:8,11| Show InChI InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	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 In vitro anti-plasmodial activity against Plasmodium falciparum with mutant A16V+S108T (T9/94RC17) dihydrofolate reductase.				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))	BDBM50138952 (1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]tr...) Show SMILES CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:8,11| Show InChI InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Genetic Engineering and Biotechnology Curated by ChEMBL					Assay Description In vitro anti-plasmodial activity against Plasmodium falciparum with mutant N51I+C59R+S108N (W2) dihydrofolate reductase.				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