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Target
4,4'-diapophytoene synthase
Ligand
BDBM50011479
Substrate
n/a
Meas. Tech.
ChEMBL_1352846 (CHEMBL3269018)
IC50
100000±n/a nM
Citation
 Li, K; Schurig-Briccio, LA; Feng, X; Upadhyay, A; Pujari, V; Lechartier, B; Fontes, FL; Yang, H; Rao, G; Zhu, W; Gulati, A; No, JH; Cintra, G; Bogue, S; Liu, YL; Molohon, K; Orlean, P; Mitchell, DA; Freitas-Junior, L; Ren, F; Sun, H; Jiang, T; Li, Y; Guo, RT; Cole, ST; Gennis, RB; Crick, DC; Oldfield, E Multitarget drug discovery for tuberculosis and other infectious diseases. J Med Chem 57:3126-39 (2014) [PubMed]  Article 
Target
Name:
4,4'-diapophytoene synthase
Synonyms:
CRTM_STAAU | Dehydrosqualene synthase | crtM
Type:
PROTEIN
Mol. Mass.:
34309.10
Organism:
Staphylococcus aureus
Description:
ChEMBL_1352846
Residue:
287
Sequence:
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDVYGDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKYHRI
  
Inhibitor
Name:
BDBM50011479
Synonyms:
CHEMBL3261880
Type:
Small organic molecule
Emp. Form.:
C22H37NO
Mol. Mass.:
331.5353
SMILES:
CC(C)=CCC\C(C)=C\CNCCOC1C2CC3CC(C2)CC1C3 |TLB:20:19:23:16.15.14,20:15:18.19.21:23,THB:14:15:18:21.22.23,14:22:18:16.20.15,13:14:18.19.21:23,(49.64,-.96,;48.27,-.27,;48.17,1.28,;46.98,-1.12,;45.6,-.43,;44.32,-1.28,;42.94,-.59,;42.85,.95,;41.66,-1.44,;40.28,-.75,;38.99,-1.6,;37.62,-.91,;36.33,-1.76,;34.95,-1.07,;33.67,-1.92,;33.65,-3.45,;32.25,-3.8,;30.93,-3.3,;29.74,-4.58,;31.23,-4.16,;32.64,-4.73,;31.23,-2.58,;32.26,-1.34,;30.93,-1.82,)|
Structure:
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