BDBM50058401 2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-3-benzyltriazen-1-yl]-4-chlorophenyl]-6-ethylpyrimidine::2,4-Diamino-5-{3-[3-[2-(acetyloxy) ethyl]-3-benzyltriazen-1-yl]-4-chlorophenyl}-6-ethylpyrimidine::2-benzyl[2-chloro-5-(2,4-diamino-6-ethyl-5-pyrimidinyl)phenylazo]aminoethyl acetate::2-{(2E)-1-benzyl-3-[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triaz-2-en-1-yl}ethyl acetate::ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER::CHEMBL55764

SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1

InChI Key: InChIKey=QKBISNUGIKKCIM-QVIHXGFCSA-N

Data: 6 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 = 50058401   

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 (DHFR) (Pneumocystis carinii)	BDBM50058401 (2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1 Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
University of Nottingham Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase				J Med Chem 40: 1886-93 (1997)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50058401 (2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1 Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.94E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Nottingham Curated by ChEMBL					Assay Description In vitro inhibitory concentration against rat liver dihydrofolate reductase				J Med Chem 40: 1886-93 (1997)
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50058401 (2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1 Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+	MMDB NCI pathway Reactome pathway KEGG B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.				Citation and Details
					More data for this Ligand-Target Pair
Dihydrofolate reductase (DHFR) (Toxoplasma gondii)	BDBM50058401 (2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1 Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	690	n/a	n/a	n/a	n/a	n/a	n/a
University of Nottingham Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.				Citation and Details
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50058401 (2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1 Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.94E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Nottingham Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase DHFR in rat liver				Citation and Details
					More data for this Ligand-Target Pair
Dihydrofolate reductase (DHFR) (Toxoplasma gondii)	BDBM50058401 (2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1 Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	690	n/a	n/a	n/a	n/a	n/a	n/a
University of Nottingham Curated by ChEMBL					Assay Description Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase				J Med Chem 40: 1886-93 (1997)
					More data for this Ligand-Target Pair