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Target
Genome polyprotein
Ligand
BDBM403640
Substrate
n/a
Meas. Tech.
Ki Determination for Genotypes 1b and 3a NS3 Protease
Ki
100.0±n/a nM
Citation
 Bjornson, K; Canales, E; Cottell, JJ; Karki, KK; Katana, AA; Kato, D; Kobayashi, T; Link, JO; Martinez, R; Phillips, BW; Pyun, H; Sangi, M; Schrier, AJ; Siegel, D; Taylor, JG; Tran, CV; Trejo Martin, TA; Vivian, RW; Yang, Z; Zablocki, J; Zipfel, S Inhibitors of hepatitis C virus US Patent  US10335409 Publication Date 7/2/2019 
Target
Name:
Genome polyprotein
Synonyms:
HCV 3a | NS5B | POLG_HCVK3
Type:
Enzyme Catalytic Domain
Mol. Mass.:
328455.91
Organism:
Hepatitis C virus genotype 3a (isolate k3a) (HCV)
Description:
Q81495
Residue:
3021
Sequence:
MSTLPKPQRKTKRNTIRRPQDVKFPGGGVIYVGVYVLPRRGPRLGVRATRKTSERSQPRGRRKPIPKARRSEGRSWAQPGYPWPLYGNEGCGWAGWLLSPRGSRPNWAPNDPRRRSRNLGKVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRALEDGINFATGNLPGCSFSIFLLALFSCLIHPAASLEWRNTSGLYVLTNDCSNSSIVYEADDVILHTPGCIPCVQDGNTSTCWTPVTPTVAVRYVGATTASIRSHVDLLVGAGTMCSALYVGDMCGPVFLVGQAFTFRPRRHRTVQTCNCSLYPGHLSGQRMAWDMMMNWSPAVGMVVAHILRLPQTLFDVVAGAHWGIIAGLAYYSMQGNWAKVAIIMVMFSGVDASTHVTAGQAARNAYGITSLFSVGAKQNLQLINTNGSWHINRTALNCNESINTGFIAGLFYYHKFNSTGCPQRLSSCKPITFFKQGWGPLTDANITGPSDDKPYCWHYAPRPCGIVPALNVCGPVYCFTPSPVVVGTTDAKGAPTYTWGANKTDVFLLESLRPPSGRWFGCTWMNSTGFVKTCGAPPCNIYGDGRDAQNESDLFCPTDCFRKHPEATYSRCGAGPWLTPRCLVDYPYRLWHYPCTVNFTLFKVRMFVGGFEHRFTAACNWTRGERCDIEDRDRSEQHPLLHSTTELAILPCSFTPMPALSTGLIHLHQNIVDVQYLYGIGSGMVGWALKWEFVILIFLLLADARVCVALWLILTISQAEAALENLVTLNAVAAAGTHGIGWYLVAFCAAWYVRGKLVPLVTYSLTGLWSLALLVLLLPQRAYAWSGEDSATLGAGILVLFGFFTLSPWYKHWIARLIWWNQYTICRCESALHVWVPPLLARGGRDGVILLTSLLYPSLIFDITKLLIAALGPLYLIQATITATPYFVRAHVLVRLCMLVRSVMGGKYFQMIILSLADGSNTYLYDHLAPMQHWAAAGLKDLAVATEPVIFSPMEIKVITWGADTAACGDILCGLPVSARLGREVLLGPADDYREMGWRLLAPITAYAQQTRGLLGTIVTSLTGRDKNVVAGEVQVLSTATQTFLGTTVGGVMWTVYHGAGSRTLAGVKHPALQMYTNVDQDLVGWPAPPGAKSLEPCTCGSADLYLVTRDADVIPARRRGDSTASLLSPRPLARLKGSSGGPVMCPSGHVAGIFRAAVCTRGVAKALQFIPVETLSTQARSPSFSDNSTPPAVPQSYQVGYLHAPTGSGKSTKVPAAYVAQGYNVLVLNPSVAATLGFGSFMSRAYGIDPNIRTGNRTVTTGAKLTYSTYGKFLAGGGCSGGAYDVIICDDCHAQDATSILGIGTVLDQAETAGVRLTVLATATPPGSITVPHSNIEEVALGSEGEIPFYGKAIPIACIKGGRHLIFCHSKKKCDKMASKLRGMGLNAVAYYRGLDVSVIPTTGDVVVCATDALMTGFTGDFDSVIDCNVAVEQYVDFSLDPTFSIETCTAPQDAVSRSQRRGRTGRGRLGTYRYVTPGERPSGMFDSVVLCECYDAGCSWYDLQPAETTVRLRAYLSTPGLPVCQDHLDLWESVFTGLTHIDAHFLSQTKQAGLNFSYLTAYQATVCARAQAPPPSWDETWKCLVRLKPTLHGPTPLLYRLGPVQNEICLTHPITKYVMACMSADLEVTTSTWVLLGGVLAAVAAYCLSVGCVVIVGHIELGGKPALVPDKEVLYQQYDEMEECSQARPYIEQAQVIAHQFKEKVLGLLQRATQQQAVIEPIVVSNWQKLEVLWHKHMWNFVSGIQYLAGLSTLPGNPAVASLMAFTASVTSPLTTNQTMFFNILGGWVATHLAGPQASSAFVVSGLAGAAIGGIGLGRVLLDILAGYGAGVSGALVAFKIMGGEPPTTEDMVNLLPAILSPGALVVGVICAAILRRHVGPGEGPVQWMNRLIAFASRGNHVSPAHYVPESDAAARVTALLSSLTVTSLLRRLHQWINEDYPSPCSGDWLRIIWDWVCSVVSDFKTWLSAKIMPALPGLPFISCQKGYKGVWRGDGVMSTRCPCGASIAGHVKNGSMRLAGPRTCANMCHGTFPINEYTTGPSTPCPPPNYTRALWRVAANSYVEVRRVGDFHYITGATEDGLKCPCQVPATEFFTEVDGVRIHRYAPPCRPLLRDEITFMVGLNSYAIGSQLPCEPEPDVSVLTSMLRDPSHITAETAARRLARGSPPSEASSSASQLSAPSLKATCQTHRPHPDAELVDANLLWRQEMGSNITRVESETKVVILDSFEPLRAETDDAELSAAAECFKKPPKYPPALPIWARPDYNPPLLDRWKSPDYVPPTVHGCALPPKGAPPVPPPRRKRTIQLDGSNVSAALAALAEKSFPSSKPQEENSSSSGVDTQSSTASKVLPSPGEESDSESCSSMPPLEGEPGDPDLSCDSWSTVSDSEEQSVVCCSMSYSWTGALITPCSAEEEKLPISPLSNSLLRHHNLVYSTSSRSASQRQKKVTFDRLQVLDDHYKTALQEVKERASRVKARMLSIEEACALVPPHSARSKFGYSAKDVRSLSSKAINQIRSVWEDLLEDTTTPIPTTIMAKNEVFCVDPAKGGRKAARLIVYPDLGVRVCEKRALYDVIQRLSIETMGSAYGFQYSPRQRVERLLKMWTSKKTPLGFSYDTRCFDSTVTGQDIRVEEAVYQCCNLEPEPGQAISSLTERLYCGGPMNNSKGAQCGYLRCRASGVLPTSFGNTITCYIKATAAARAAGLRNPDFLVCGDDLVVVAESDGVDEDRATLRAFTEAMTRYSAPPGDAPQPTYDLELITSCSSNVSVARDDKGKRYYYLTRDATTPLARAAWETARHTPVNSWLGSIIMYAPTIWVRMVMMTHFFSILQSQEILDRPLDFEMYGATYSVTPLDLPAIIERLHGLSAFSVHSYSPVELNRVAGTLRKLGCPPLRAWRHRARAVRAKLIAQGGRAKICGLYLFNWAVRTKTKLTPLPAAGQLDLSSWFTVGVGGNDIYHSVSRARTRYLLLCLLLLTVGVGIFLLPAR
  
Inhibitor
Name:
BDBM403640
Synonyms:
(1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-9-(cyanomethyl)-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide | US10335409, Example 50
Type:
Small organic molecule
Emp. Form.:
C40H51F2N7O9S
Mol. Mass.:
843.936
SMILES:
COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@H](Oc3nc2c1)[C@@H](CC#N)[C@H]4C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(C)(C)C |r|
Structure:
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