Reaction Details
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Bifunctional dihydrofolate reductase-thymidylate synthase
Ligand
BDBM50203229
Substrate
n/a
Meas. Tech.
ChEMBL_1624960 (CHEMBL3867372)
IC50
460±n/a nM
Citation
Welsch, ME; Zhou, J; Gao, Y; Yan, Y; Porter, G; Agnihotri, G; Li, Y; Lu, H; Chen, Z; Thomas, SB Discovery of Potent and Selective Leads against ACS Med Chem Lett 7:1124-1129 (2016) [PubMed] Article More Info.:
Target
Name:
Bifunctional dihydrofolate reductase-thymidylate synthase
Synonyms:
DHFR-TS | DRTS_TOXGO | Dihydrofolate reductase | Dihydrofolate reductase (DHFR) | Dihydrofolate reductase; T. gondii vs rat
Type:
Enzyme
Mol. Mass.:
68757.49
Organism:
Toxoplasma gondii
Description:
Q07422
Residue:
610
Sequence:
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGVISKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKGVKIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTGQGVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVNDQKELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGNTHVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYVPHGRIQMEMAV
Inhibitor
Name:
BDBM50203229
Synonyms:
CHEMBL3980903
Type:
Small organic molecule
Emp. Form.:
C16H17N5
Mol. Mass.:
279.3397
SMILES:
Cn1cc(-c2c(N)nc(N)nc2C2CC2)c2ccccc12 |(20.64,-30.92,;20.01,-32.33,;18.51,-32.65,;18.34,-34.18,;17.01,-34.95,;17.01,-36.49,;18.34,-37.26,;15.68,-37.26,;14.34,-36.49,;13.01,-37.26,;14.34,-34.95,;15.68,-34.18,;15.68,-32.64,;16.45,-31.31,;14.91,-31.31,;19.75,-34.81,;20.22,-36.27,;21.74,-36.6,;22.76,-35.45,;22.29,-33.98,;20.78,-33.67,)|
Structure:
