Reaction Details Report a problem with these data
Target
Isocitrate lyase
Ligand
BDBM200235
Substrate
n/a
Meas. Tech.
ICL Enzyme Assay
Temperature
310.15±0 K
IC50
>7.59e+4±n/a nM
Citation
 Sriram, D; Yogeeswari, P; Senthilkumar, P; Naidu, G; Bhat, P 5-Nitro-2,6-dioxohexahydro-4-pyrimidinecarboxamides: synthesis, in vitro antimycobacterial activity, cytotoxicity, and isocitrate lyase inhibition studies. J Enzyme Inhib Med Chem 25:765-72 (2010) [PubMed]  Article 
Target
Name:
Isocitrate lyase
Synonyms:
ACEA_MYCTU | Isocitrase | Isocitratase | Isocitrate lyase | Isocitrate lyase (ICL) | icl
Type:
Enzyme
Mol. Mass.:
47072.93
Organism:
Mycobacterium tuberculosis
Description:
P9WKK7
Residue:
428
Sequence:
MSVVGTPKSAEQIQQEWDTNPRWKDVTRTYSAEDVVALQGSVVEEHTLARRGAEVLWEQLHDLEWVNALGALTGNMAVQQVRAGLKAIYLSGWQVAGDANLSGHTYPDQSLYPANSVPQVVRRINNALQRADQIAKIEGDTSVENWLAPIVADGEAGFGGALNVYELQKALIAAGVAGSHWEDQLASEKKCGHLGGKVLIPTQQHIRTLTSARLAADVADVPTVVIARTDAEAATLITSDVDERDQPFITGERTREGFYRTKNGIEPCIARAKAYAPFADLIWMETGTPDLEAARQFSEAVKAEYPDQMLAYNCSPSFNWKKHLDDATIAKFQKELAAMGFKFQFITLAGFHALNYSMFDLAYGYAQNQMSAYVELQEREFAAEERGYTATKHQREVGAGYFDRIATTVDPNSSTTALTGSTEEGQFH
  
Inhibitor
Name:
BDBM200235
Synonyms:
Rifampicin | cid_5381226
Type:
Small organic molecule
Emp. Form.:
C43H58N4O12
Mol. Mass.:
822.9402
SMILES:
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)\C(=C\NN4CCN(C)CC4)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C(O)c2c(O)c3C |wU:45.47,41.43,37.39,43.45,35.37,6.6,wD:2.1,39.41,50.53,c:33,t:3,35,54,(15.1,-5.61,;13.64,-5.11,;13.35,-3.6,;14.73,-2.92,;16.01,-3.78,;17.39,-3.1,;17.5,-1.56,;18.99,-1.94,;18.12,-.17,;16.98,.86,;15.65,.09,;15.97,-1.41,;16.45,-2.87,;14.32,.86,;12.94,.04,;14.28,-.72,;11.54,.83,;10.21,.05,;9.44,1.38,;9.43,2.92,;8.1,3.69,;8.09,5.23,;9.42,6,;9.42,7.54,;10.76,5.24,;10.76,3.7,;11.54,2.43,;10.16,1.76,;9.14,.62,;9.33,-.91,;7.86,1.48,;7.43,2.96,;6.47,.8,;6.37,-.73,;4.99,-1.41,;4.49,-2.87,;3.08,-2.24,;5.5,-4.03,;4.48,-5.18,;7.04,-4.13,;6.8,-5.65,;7.9,-2.85,;7.67,-1.33,;9.41,-2.56,;10.9,-2.2,;10.69,-3.42,;10.98,-4.93,;10.48,-6.38,;11.5,-7.54,;8.97,-6.68,;12.07,-2.74,;13.58,-2.44,;12.94,3.22,;12.96,4.76,;14.32,2.4,;15.65,3.17,;15.65,4.71,;16.98,2.4,;18.32,3.17,)|
Structure:
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