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Target
4,4'-diapophytoene synthase
Ligand
BDBM50011480
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:
BDBM50011480
Synonyms:
CHEMBL3261881
Type:
Small organic molecule
Emp. Form.:
C22H37NO
Mol. Mass.:
331.5353
SMILES:
CC(C)=CCC\C(C)=C\COCCNC1C2CC3CC(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,(14.35,-9.79,;12.97,-9.1,;12.88,-7.56,;11.69,-9.95,;10.31,-9.26,;9.02,-10.11,;7.65,-9.42,;7.55,-7.88,;6.36,-10.27,;4.98,-9.58,;3.7,-10.43,;2.32,-9.74,;1.04,-10.59,;-.36,-9.9,;-1.64,-10.75,;-1.65,-12.28,;-3.06,-12.62,;-4.36,-12.13,;-5.56,-13.41,;-4.07,-12.99,;-2.67,-13.55,;-4.08,-11.41,;-3.04,-10.17,;-4.37,-10.65,)|
Structure:
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