Reaction Details Report a problem with these data
Target
Genome polyprotein
Ligand
BDBM403646
Substrate
n/a
Meas. Tech.
Ki Determination for Genotypes 1b and 3a NS3 Protease
Ki
1.000±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:
BDBM403646
Synonyms:
(3aR,7S,10S,11S,12R,24aR)-7-tert-butyl-11-ethyl-N-[(1R,2R)-2-ethyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-16-methoxy-3a-methyl-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide | US10335409, Example 56
Type:
Small organic molecule
Emp. Form.:
C44H64N6O9S
Mol. Mass.:
853.079
SMILES:
CC[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](CC)[C@@H]2CN1C(=O)[C@@H](NC(=O)O[C@]1(C)CCC[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1 |r|
Structure:
Search PDB for entries with ligand similarity: