Reaction Details
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Bifunctional dihydrofolate reductase-thymidylate synthase
Ligand
BDBM50203231
Substrate
n/a
Meas. Tech.
ChEMBL_1624960 (CHEMBL3867372)
IC50
910±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:
BDBM50203231
Synonyms:
CHEMBL3910843
Type:
Small organic molecule
Emp. Form.:
C15H15N5
Mol. Mass.:
265.3131
SMILES:
Nc1nc(N)c(-c2c[nH]c3ccccc23)c(n1)C1CC1 |(17.99,-35.31,;19.33,-36.08,;20.66,-35.31,;21.99,-36.08,;23.33,-35.31,;21.99,-37.62,;23.33,-38.39,;23.5,-39.92,;25,-40.23,;25.77,-38.91,;27.27,-38.58,;27.75,-37.12,;26.72,-35.98,;25.21,-36.3,;24.74,-37.76,;20.66,-38.39,;19.33,-37.62,;20.66,-39.93,;21.43,-41.26,;19.89,-41.26,)|
Structure:
