PDB_CCD_ID stringlengths 6 10 | LIGAND_SMILES stringlengths 7 167 | PROTEIN_SEQUENCE stringlengths 73 1.02k | PROTEIN_PDB_PATH stringlengths 57 67 | LIGAND_SDF_PATH stringlengths 67 77 |
|---|---|---|---|---|
8CHN_Y6Z | C[C@H](C[C@@H]1CC[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@H](C)/C=C/CC/C=C/C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1 | GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE | posex_set/posex_cross_docking_set/8CHN_Y6Z/8CHN_Y6Z_protein.pdb | posex_set/posex_cross_docking_set/8CHN_Y6Z/8CHN_Y6Z_ligand_start_conf.sdf |
7FVX_IWI | O=C(O)c1csc(Cc2cccc(Cl)c2)n1 | GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | posex_set/posex_cross_docking_set/7FVX_IWI/7FVX_IWI_protein.pdb | posex_set/posex_cross_docking_set/7FVX_IWI/7FVX_IWI_ligand_start_conf.sdf |
7UU0_82V | O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12 | MHHHHHHSSGVDLGTENLYFQSMGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | posex_set/posex_cross_docking_set/7UU0_82V/7UU0_82V_protein.pdb | posex_set/posex_cross_docking_set/7UU0_82V/7UU0_82V_ligand_start_conf.sdf |
7HG0_VZP | CC(C)NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 | GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS | posex_set/posex_cross_docking_set/7HG0_VZP/7HG0_VZP_protein.pdb | posex_set/posex_cross_docking_set/7HG0_VZP/7HG0_VZP_ligand_start_conf.sdf |
7BCD_T9Q | COCC(=O)NCc1ccccc1 | ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH | posex_set/posex_cross_docking_set/7BCD_T9Q/7BCD_T9Q_protein.pdb | posex_set/posex_cross_docking_set/7BCD_T9Q/7BCD_T9Q_ligand_start_conf.sdf |
8BOC_QU6 | COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)nc4c3cnn4C)c2)c1 | GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG | posex_set/posex_cross_docking_set/8BOC_QU6/8BOC_QU6_protein.pdb | posex_set/posex_cross_docking_set/8BOC_QU6/8BOC_QU6_ligand_start_conf.sdf |
7FVZ_IWI | O=C(O)c1csc(Cc2cccc(Cl)c2)n1 | GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | posex_set/posex_cross_docking_set/7FVZ_IWI/7FVZ_IWI_protein.pdb | posex_set/posex_cross_docking_set/7FVZ_IWI/7FVZ_IWI_ligand_start_conf.sdf |
7Q8Y_9IK | c1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1 | SMSGGGEQPDILSVGILVKERWKVLRKIGGGGFGEIYDALDMLTRENVALKVESAQQPKQVLKMEVAVLKKLQGKDHVCRFIGCGRNDRFNYVVMQLQGRNLADLRRSQSRGTFTISTTLRLGRQILESIESIHSVGFLHRDIKPSNFAMGRFPSTCRKCYMLDFGLARQFTNSCGDVRPPRAVAGFRGTVRYASINAHRNREMGRHDDLWSLFYMLVEFVVGQLPWRKIKDKEQVGSIKERYDHRLMLKHLPPEFSIFLDHISSLDYFTKPDYQLLTSVFDNSIKTFGVIESDPFDWEK | posex_set/posex_cross_docking_set/7Q8Y_9IK/7Q8Y_9IK_protein.pdb | posex_set/posex_cross_docking_set/7Q8Y_9IK/7Q8Y_9IK_ligand_start_conf.sdf |
8QTG_WX9 | C[C@@H](c1cnn(C)c1)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O | HMPKQAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLRLILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQSQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFFGDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFRLSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRSYNPDLTGLCEPTPHDHIKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPFD | posex_set/posex_cross_docking_set/8QTG_WX9/8QTG_WX9_protein.pdb | posex_set/posex_cross_docking_set/8QTG_WX9/8QTG_WX9_ligand_start_conf.sdf |
8I6B_BR8 | O=C1CC(=O)NC(=O)N1 | MHHHHHHGMASMTARPLSELVERGWAAALEPVADQVAHMGQFLRAEIAAGRRYLPAGSNVLRAFTFPFDNVRVLIVGQDPYPTPGHAVGLSFSVAPDVRPWPRSLANIFDEYTADLGYPLPSNGDLTPWAQRGVLLLNRVLTVRPSNPASHRGKGWEAVTECAIRALAARAAPLVAILWGRDASTLKPMLAAGNCVAIESPHPSPLSASRGFFGSRPFSRANELLVGMGAEPIDWRLP | posex_set/posex_cross_docking_set/8I6B_BR8/8I6B_BR8_protein.pdb | posex_set/posex_cross_docking_set/8I6B_BR8/8I6B_BR8_ligand_start_conf.sdf |
7B4X_AXV | N#CNc1nc2ccccc2[nH]1 | ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH | posex_set/posex_cross_docking_set/7B4X_AXV/7B4X_AXV_protein.pdb | posex_set/posex_cross_docking_set/7B4X_AXV/7B4X_AXV_ligand_start_conf.sdf |
7FEZ_X90 | CCCCCCCCCCCCCCCCC(=O)O | MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA | posex_set/posex_cross_docking_set/7FEZ_X90/7FEZ_X90_protein.pdb | posex_set/posex_cross_docking_set/7FEZ_X90/7FEZ_X90_ligand_start_conf.sdf |
9ETQ_A1H64 | CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)CC2)c(F)n1 | GSKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKAEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | posex_set/posex_cross_docking_set/9ETQ_A1H64/9ETQ_A1H64_protein.pdb | posex_set/posex_cross_docking_set/9ETQ_A1H64/9ETQ_A1H64_ligand_start_conf.sdf |
8PT0_N9F | CC(=O)NCc1ccc2[nH]ncc2c1 | GSASMAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS | posex_set/posex_cross_docking_set/8PT0_N9F/8PT0_N9F_protein.pdb | posex_set/posex_cross_docking_set/8PT0_N9F/8PT0_N9F_ligand_start_conf.sdf |
8I61_ORO | O=C(O)c1cc(=O)[nH]c(=O)[nH]1 | MHHHHHHGMASMTARPLSELVERGWAAALEPVADQVAHMGQFLRAEIAAGRRYLPAGSNVLRAFTFPFDNVRVLIVGQDPYPTPGHAVGLSFSVAPDVRPWPRSLANIFDEYTADLGYPLPSNGDLTPWAQRGVLLLNRVLTVRPSNPASHRGKGWEAVTECAIRALAARAAPLVAILWGRDASTLKPMLAAGNCVAIESPHPSPLSASRGFFGSRPFSRANELLVGMGAEPIDWRLP | posex_set/posex_cross_docking_set/8I61_ORO/8I61_ORO_protein.pdb | posex_set/posex_cross_docking_set/8I61_ORO/8I61_ORO_ligand_start_conf.sdf |
7V0Z_OQO | Cc1nc(N)ccc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1 | IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | posex_set/posex_cross_docking_set/7V0Z_OQO/7V0Z_OQO_protein.pdb | posex_set/posex_cross_docking_set/7V0Z_OQO/7V0Z_OQO_ligand_start_conf.sdf |
8OV7_A1ATS | Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3nccn4nccc34)C2)n1 | GDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARVMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG | posex_set/posex_cross_docking_set/8OV7_A1ATS/8OV7_A1ATS_protein.pdb | posex_set/posex_cross_docking_set/8OV7_A1ATS/8OV7_A1ATS_ligand_start_conf.sdf |
8KD0_BGC | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | MGSSHHHHHHSSGLVPRGSHMAPKAEVLHWWTGGGEAKALKVLQDEFAAQNGVWLDMPVSGGGGDAAMQTLKARIVANDAPAAAQIKGPTIQEYDEEGVVAPYNIDAVAKKEGWDNLLSKQVASHMKCDDGKAYCAAPVNIHRIDWIWANKKVLDSNGIKMPSTWAEFNAAADKLQANGIIPLAHGSQPWQDATVFEAVALGVGGNDFYRKAFVDLDAATLGGSTMTKVFDQMRKLKGYTDAGSPGRDWNVATGMVMEGKAAFQIMGDWAKGEFAANNMAPGKDYICAPTPSNNGYLYNVDSFIFYKVKGKDKVEGQKLLASLMMGKNFQKVFNIYKGSIPARLDVSMDEFDMCAKKSNADLKTAGSKGGLLPSFAHGMALRLAQKGAIQDVVTEHFNSNMSSSDAAKKLAAAVKASL | posex_set/posex_cross_docking_set/8KD0_BGC/8KD0_BGC_protein.pdb | posex_set/posex_cross_docking_set/8KD0_BGC/8KD0_BGC_ligand_start_conf.sdf |
8JM5_FQ3 | CC1(C)OCc2cc(C=O)ccc2O1 | IDHHHHHHLANTSAHDFSYLKFVYNATDTSLEGSYDYIVIGGGTSGCPLAATLSEKYKVLLLERGTIATEYPNTLTADGFAYNLQQQDDGKTPVERFVSEDGIDNVRARILGGTTIINAGVYARANISFYSQTGIEWDLDLVNKTYEWVEDAIVVKPNNQSWQSVIGEGFLEAGILPDNGFSLDHEAGTRLTGSTFDNNGTRHAADELLNKGDPNNLLVAVQASVEKILFSSNTSNLSAIGVIYTDSDGNSHQAFVRGNGEVIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNPRNFINILPPNPIEASVVTVLGIRSDYYQVSASVLPFSTPLFSLFPTTSYPLPNSTFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLANCVSGMKKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPENQTDDASFETFCLDNVASYWHYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGFYLMLGRYVGLQILQERSIRLEAIHNIQESM | posex_set/posex_cross_docking_set/8JM5_FQ3/8JM5_FQ3_protein.pdb | posex_set/posex_cross_docking_set/8JM5_FQ3/8JM5_FQ3_ligand_start_conf.sdf |
7Q6V_963 | COc1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)cc(OC)c1O | SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR | posex_set/posex_cross_docking_set/7Q6V_963/7Q6V_963_protein.pdb | posex_set/posex_cross_docking_set/7Q6V_963/7Q6V_963_ligand_start_conf.sdf |
9EY4_9QN | O=C1[C@@H]2CCC[C@H]([C@@H](CO)CN1Cc1ccccn1)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 | GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE | posex_set/posex_cross_docking_set/9EY4_9QN/9EY4_9QN_protein.pdb | posex_set/posex_cross_docking_set/9EY4_9QN/9EY4_9QN_ligand_start_conf.sdf |
7B9D_T9Q | COCC(=O)NCc1ccccc1 | ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH | posex_set/posex_cross_docking_set/7B9D_T9Q/7B9D_T9Q_protein.pdb | posex_set/posex_cross_docking_set/7B9D_T9Q/7B9D_T9Q_ligand_start_conf.sdf |
7FU3_YOB | CCCc1cc(=O)n2nc(NCc3cc(-c4ccncc4)ccc3Cl)nc2[nH]1 | GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF | posex_set/posex_cross_docking_set/7FU3_YOB/7FU3_YOB_protein.pdb | posex_set/posex_cross_docking_set/7FU3_YOB/7FU3_YOB_ligand_start_conf.sdf |
7GAW_R7F | CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2c1 | SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ | posex_set/posex_cross_docking_set/7GAW_R7F/7GAW_R7F_protein.pdb | posex_set/posex_cross_docking_set/7GAW_R7F/7GAW_R7F_ligand_start_conf.sdf |
7NGY_UBQ | CCCCCCCCCCCNC(=O)N1CCC(C)CC1 | MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | posex_set/posex_cross_docking_set/7NGY_UBQ/7NGY_UBQ_protein.pdb | posex_set/posex_cross_docking_set/7NGY_UBQ/7NGY_UBQ_ligand_start_conf.sdf |
7HG8_TU6 | Cc1cc(N2CCCCC2)nc(CO)n1 | GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS | posex_set/posex_cross_docking_set/7HG8_TU6/7HG8_TU6_protein.pdb | posex_set/posex_cross_docking_set/7HG8_TU6/7HG8_TU6_ligand_start_conf.sdf |
8PQA_9JI | Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1 | GSMPMYEVQWKVVEESNGNNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSDAAMTVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITEYCCYGDLLNFLRRKRDEFVPYKVAPEDLYKDFLTLEHLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGNITKICDFGLARDIKNDSNYVDKGNARLPVKWMAPESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISESTNH | posex_set/posex_cross_docking_set/8PQA_9JI/8PQA_9JI_protein.pdb | posex_set/posex_cross_docking_set/8PQA_9JI/8PQA_9JI_ligand_start_conf.sdf |
5SFB_KHU | CC(=O)Nc1cccc(-n2ccc(=O)c(-c3ccnn3-c3ccccc3F)n2)c1 | GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED | posex_set/posex_cross_docking_set/5SFB_KHU/5SFB_KHU_protein.pdb | posex_set/posex_cross_docking_set/5SFB_KHU/5SFB_KHU_ligand_start_conf.sdf |
7H02_A1AK3 | CC(C)[C@H](Nc1ncnc2[nH]c(C(=O)N[C@H]3CCN(C)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2 | GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE | posex_set/posex_cross_docking_set/7H02_A1AK3/7H02_A1AK3_protein.pdb | posex_set/posex_cross_docking_set/7H02_A1AK3/7H02_A1AK3_ligand_start_conf.sdf |
8BM8_QRR | CNc1ncc2cc(-c3ccccc3Cl)c(=O)n(CCCCN)c2n1 | GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG | posex_set/posex_cross_docking_set/8BM8_QRR/8BM8_QRR_protein.pdb | posex_set/posex_cross_docking_set/8BM8_QRR/8BM8_QRR_ligand_start_conf.sdf |
7GZY_A1ALR | CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3)cc12)c1ccc2c(c1)S(=O)(=O)NCC2 | GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE | posex_set/posex_cross_docking_set/7GZY_A1ALR/7GZY_A1ALR_protein.pdb | posex_set/posex_cross_docking_set/7GZY_A1ALR/7GZY_A1ALR_ligand_start_conf.sdf |
8U2D_YD7 | CC(C)OC1CN(C(=O)N[C@@H]2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1 | GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE | posex_set/posex_cross_docking_set/8U2D_YD7/8U2D_YD7_protein.pdb | posex_set/posex_cross_docking_set/8U2D_YD7/8U2D_YD7_ligand_start_conf.sdf |
7FVX_KWX | O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O | GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | posex_set/posex_cross_docking_set/7FVX_KWX/7FVX_KWX_protein.pdb | posex_set/posex_cross_docking_set/7FVX_KWX/7FVX_KWX_ligand_start_conf.sdf |
7FUO_YOB | CCCc1cc(=O)n2nc(NCc3cc(-c4ccncc4)ccc3Cl)nc2[nH]1 | GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF | posex_set/posex_cross_docking_set/7FUO_YOB/7FUO_YOB_protein.pdb | posex_set/posex_cross_docking_set/7FUO_YOB/7FUO_YOB_ligand_start_conf.sdf |
8BSA_DLY | NCCCC[C@@H](N)C(=O)O | GPLGSSELDKIQSELLNYTDDTLPAMENVDAIKDKMSYWRRTQFAVLPMKDEAQIRQTIERNNRVQAEINDSLVAYGKTVWPGEEEQTFKRLMGNWNAYTAVTDQFNQTLLTQGADDAYPILANSLSTFEALESDFTLLIGILHQAMDSNKVQILSSVKTLNSTSEFPGRLERPHRD | posex_set/posex_cross_docking_set/8BSA_DLY/8BSA_DLY_protein.pdb | posex_set/posex_cross_docking_set/8BSA_DLY/8BSA_DLY_ligand_start_conf.sdf |
7NGU_UAT | CC1CCN(C(=O)NCc2ccccc2)CC1 | MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | posex_set/posex_cross_docking_set/7NGU_UAT/7NGU_UAT_protein.pdb | posex_set/posex_cross_docking_set/7NGU_UAT/7NGU_UAT_ligand_start_conf.sdf |
7NGU_UBQ | CCCCCCCCCCCNC(=O)N1CCC(C)CC1 | MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | posex_set/posex_cross_docking_set/7NGU_UBQ/7NGU_UBQ_protein.pdb | posex_set/posex_cross_docking_set/7NGU_UBQ/7NGU_UBQ_ligand_start_conf.sdf |
7V17_ORF | [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2c(F)cncc2Cl)cn1 | IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | posex_set/posex_cross_docking_set/7V17_ORF/7V17_ORF_protein.pdb | posex_set/posex_cross_docking_set/7V17_ORF/7V17_ORF_ligand_start_conf.sdf |
7V0Z_OT7 | Cn1nccc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1 | IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | posex_set/posex_cross_docking_set/7V0Z_OT7/7V0Z_OT7_protein.pdb | posex_set/posex_cross_docking_set/7V0Z_OT7/7V0Z_OT7_ligand_start_conf.sdf |
8OU6_W0Z | COc1c(N)c(F)cc(C(=O)N[C@H]2CCC(=O)NC2=O)c1F | ASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA | posex_set/posex_cross_docking_set/8OU6_W0Z/8OU6_W0Z_protein.pdb | posex_set/posex_cross_docking_set/8OU6_W0Z/8OU6_W0Z_ligand_start_conf.sdf |
7GZY_A1AK5 | CNCc1cc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)co1 | GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE | posex_set/posex_cross_docking_set/7GZY_A1AK5/7GZY_A1AK5_protein.pdb | posex_set/posex_cross_docking_set/7GZY_A1AK5/7GZY_A1AK5_ligand_start_conf.sdf |
7ENZ_P4M | COc1cc2c(cc1OC)CC(=O)N(C)C=C2 | AAHGSNPEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | posex_set/posex_cross_docking_set/7ENZ_P4M/7ENZ_P4M_protein.pdb | posex_set/posex_cross_docking_set/7ENZ_P4M/7ENZ_P4M_ligand_start_conf.sdf |
8QLQ_SJL | CNc1ncc2cc(-c3cc(F)c(-c4cccc(C)n4)cc3F)c(=O)n(CCCCN)c2n1 | MRAQLWGLALNKRRATLPHPGGSTNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDAHHHHHH | posex_set/posex_cross_docking_set/8QLQ_SJL/8QLQ_SJL_protein.pdb | posex_set/posex_cross_docking_set/8QLQ_SJL/8QLQ_SJL_ligand_start_conf.sdf |
7FW1_GFS | O=C(O)c1ccccc1C(=O)[C@H]1c2ccccc2S[C@@H]1c1csc2ccccc12 | GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | posex_set/posex_cross_docking_set/7FW1_GFS/7FW1_GFS_protein.pdb | posex_set/posex_cross_docking_set/7FW1_GFS/7FW1_GFS_ligand_start_conf.sdf |
7U3J_9QU | O=C(CNCc1cc2ccccc2[nH]1)N[C@H]1CC[C@@H](c2nc3ccccc3[nH]2)CC1 | GSGSKFRGHQKSKGNSYDVEVVLQHVDTGNSYLCGYLKIKGLTEEYPTLTTFFEGEIISKKHPFLTRKWDADEDVDRKHWGKFLAFYQYAKSFNSDDFDYEELKNGDYVFMRWKEQFLVPDHTIKDISGASFAGFYYICFQKSAASIEGYYYHRSSEWYQSLNLTHV | posex_set/posex_cross_docking_set/7U3J_9QU/7U3J_9QU_protein.pdb | posex_set/posex_cross_docking_set/7U3J_9QU/7U3J_9QU_ligand_start_conf.sdf |
7XI0_JHL | CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1 | MKKGHHHHHHLVPRGSRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG | posex_set/posex_cross_docking_set/7XI0_JHL/7XI0_JHL_protein.pdb | posex_set/posex_cross_docking_set/7XI0_JHL/7XI0_JHL_ligand_start_conf.sdf |
8CN2_Q5H | CC(=O)Nc1cccc(C(=O)O)c1C | SRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAQTTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEAIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFGGTNGTLVFRRFA | posex_set/posex_cross_docking_set/8CN2_Q5H/8CN2_Q5H_protein.pdb | posex_set/posex_cross_docking_set/8CN2_Q5H/8CN2_Q5H_ligand_start_conf.sdf |
8QDI_SDU | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)[C@H]2CCNC2)[C@@H](O)[C@H]1O | SHVGRGAFSDVYEPAEDTFLLLDALEAAAAELAGVEICLEVGSGSGVVSAFLASMIGPQALYMCTDINPEAAACTLETARCNKVHIQPVITDLVKGLLPRLTEKVDLLVFNPPYVVTPPQEVGSHGIEAAWAGGRNGREVMDRFFPLVPDLLSPRGLFYLVTIKENNPEEILKIMKTKGLQGTTALSRQAGQETLSVLKFTKS|MGKLLTHNLLSSHVRGVGSRGFPLRLQATEVRICPVEFNPNFVARMIPKVEWSAFLEAADNLRLIQVPKGPVEGYEENEEFLRTMHHLLLEVEVIEGTLQCPESGRMFPISRGIPNMLLSEEETES | posex_set/posex_cross_docking_set/8QDI_SDU/8QDI_SDU_protein.pdb | posex_set/posex_cross_docking_set/8QDI_SDU/8QDI_SDU_ligand_start_conf.sdf |
8TQN_EPE | O=S(=O)(O)CCN1CCN(CCO)CC1 | MKHLLKAGALVALACIVTLTAGAQAHAAKRINIRLAHPMAPGNNVTVGYEKFKELVAEKSNGRVRIQLFGNCMLGSDRVTMEAAQRGTLEMASSSSPNMANFSKQWMVFDLPYITSPEHQQKLYKAIDDGELGKKLDEIAASIGLKPIMYSEYGYRNFVTTKKPIKTADDLKNLKVRTTDSPIEVAVAAALGMAPTPISWGETYTALQQGTVDGEGNTFSLLNDAKHTEVLKYAIDSAHNYSMHLLMMNKAYYDSLPANVQQILTEAGREALTYQRSITSELEKKAEDAFIEQGITVTRLSPEERAKLVERTRPVWDKFKDDIPAELIKLVQETQQ | posex_set/posex_cross_docking_set/8TQN_EPE/8TQN_EPE_protein.pdb | posex_set/posex_cross_docking_set/8TQN_EPE/8TQN_EPE_ligand_start_conf.sdf |
7V13_OT7 | Cn1nccc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1 | IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | posex_set/posex_cross_docking_set/7V13_OT7/7V13_OT7_protein.pdb | posex_set/posex_cross_docking_set/7V13_OT7/7V13_OT7_ligand_start_conf.sdf |
7V11_ORF | [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2c(F)cncc2Cl)cn1 | IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | posex_set/posex_cross_docking_set/7V11_ORF/7V11_ORF_protein.pdb | posex_set/posex_cross_docking_set/7V11_ORF/7V11_ORF_ligand_start_conf.sdf |
8BIN_R0O | Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C | GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG | posex_set/posex_cross_docking_set/8BIN_R0O/8BIN_R0O_protein.pdb | posex_set/posex_cross_docking_set/8BIN_R0O/8BIN_R0O_ligand_start_conf.sdf |
7B8M_T9Q | COCC(=O)NCc1ccccc1 | ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH | posex_set/posex_cross_docking_set/7B8M_T9Q/7B8M_T9Q_protein.pdb | posex_set/posex_cross_docking_set/7B8M_T9Q/7B8M_T9Q_ligand_start_conf.sdf |
7RGX_5A4 | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(F)cc1[N+](=O)[O-] | MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | posex_set/posex_cross_docking_set/7RGX_5A4/7RGX_5A4_protein.pdb | posex_set/posex_cross_docking_set/7RGX_5A4/7RGX_5A4_ligand_start_conf.sdf |
8JV3_ABU | NCCCC(=O)O | MGAVTVVSWGGAYTESQKLGYGDPTAAKLGIPVNWVDYTGGLSEIKAQKEAGAITWDIMDVYAKDTIIGCDEGIFHEFDFDKDFLPAPDGTPASQDFFTSMPSKCAVGNILYSWNFAYNDAKIGDKKPKSIKDFFNTKKFPGKRAIYKGAMSNLEIALVADGVKASGAQAGGDLLYRKMEGAGIDRALAKIKKLCTDPNGGCVFWNAGAQPPELLANGEVVMATGWNGRFFNAQMEGTPLVQVWDAQILDYEYFALVKDGPGYADGSAMKVLAEMTSTEGLAGSAKYIAYAPWRKSSIAIMEAGEPWFKDGKTNMVPHMPTAPSNLKSHILMNPDYWADNQDEINEKWEAMKAGLHHHHHH | posex_set/posex_cross_docking_set/8JV3_ABU/8JV3_ABU_protein.pdb | posex_set/posex_cross_docking_set/8JV3_ABU/8JV3_ABU_ligand_start_conf.sdf |
9FQH_WUQ | Cn1cnnc1[C@]1(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)C[C@H](C)C1 | HMPKQAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLRLILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQSQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFFGDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFRLSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRSYNPDLTGLCEPTPHDHIKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPFD | posex_set/posex_cross_docking_set/9FQH_WUQ/9FQH_WUQ_protein.pdb | posex_set/posex_cross_docking_set/9FQH_WUQ/9FQH_WUQ_ligand_start_conf.sdf |
8V6Y_YHW | c1ccc(-c2onc3ccc(-c4nnn[nH]4)cc23)cc1 | GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | posex_set/posex_cross_docking_set/8V6Y_YHW/8V6Y_YHW_protein.pdb | posex_set/posex_cross_docking_set/8V6Y_YHW/8V6Y_YHW_ligand_start_conf.sdf |
8SIX_A1AV4 | Cn1cc(-n2ncc3cc(Cl)c([C@H]4CC[N@H+](C5COC5)CC4)cc32)cn1 | MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH | posex_set/posex_cross_docking_set/8SIX_A1AV4/8SIX_A1AV4_protein.pdb | posex_set/posex_cross_docking_set/8SIX_A1AV4/8SIX_A1AV4_ligand_start_conf.sdf |
7GLA_S1U | CCN1CCN(c2ccc(NC(=O)CN3Cc4ccc(Cl)cc4[C@H](C(=O)Nc4cncc5ccccc45)C3)cc2)CC1 | SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ | posex_set/posex_cross_docking_set/7GLA_S1U/7GLA_S1U_protein.pdb | posex_set/posex_cross_docking_set/7GLA_S1U/7GLA_S1U_ligand_start_conf.sdf |
9FQH_WX9 | C[C@@H](c1cnn(C)c1)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O | HMPKQAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLRLILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQSQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFFGDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFRLSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRSYNPDLTGLCEPTPHDHIKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPFD | posex_set/posex_cross_docking_set/9FQH_WX9/9FQH_WX9_protein.pdb | posex_set/posex_cross_docking_set/9FQH_WX9/9FQH_WX9_ligand_start_conf.sdf |
7LDY_K2D | CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1 | PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | posex_set/posex_cross_docking_set/7LDY_K2D/7LDY_K2D_protein.pdb | posex_set/posex_cross_docking_set/7LDY_K2D/7LDY_K2D_ligand_start_conf.sdf |
5SIM_JIC | Cn1ncc(C(=O)NC2CC2)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1 | GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED | posex_set/posex_cross_docking_set/5SIM_JIC/5SIM_JIC_protein.pdb | posex_set/posex_cross_docking_set/5SIM_JIC/5SIM_JIC_ligand_start_conf.sdf |
5SGW_KI8 | COc1ccccc1N1CCN(C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)CC1 | GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED | posex_set/posex_cross_docking_set/5SGW_KI8/5SGW_KI8_protein.pdb | posex_set/posex_cross_docking_set/5SGW_KI8/5SGW_KI8_ligand_start_conf.sdf |
8A46_SIU | Cc1ccc([C@@H](NC(=O)Cc2ccc3c(c2)CCCC3)[C@@H](C)C(=O)O)cc1 | GSHMGPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | posex_set/posex_cross_docking_set/8A46_SIU/8A46_SIU_protein.pdb | posex_set/posex_cross_docking_set/8A46_SIU/8A46_SIU_ligand_start_conf.sdf |
7N4R_YD7 | CC(C)OC1CN(C(=O)N[C@@H]2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1 | GYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES | posex_set/posex_cross_docking_set/7N4R_YD7/7N4R_YD7_protein.pdb | posex_set/posex_cross_docking_set/7N4R_YD7/7N4R_YD7_ligand_start_conf.sdf |
7FBF_J3R | CN(CCC(=O)O)c1ccc([N+](=O)[O-])c2nonc12 | MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA | posex_set/posex_cross_docking_set/7FBF_J3R/7FBF_J3R_protein.pdb | posex_set/posex_cross_docking_set/7FBF_J3R/7FBF_J3R_ligand_start_conf.sdf |
7H01_A1AK5 | CNCc1cc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)co1 | GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE | posex_set/posex_cross_docking_set/7H01_A1AK5/7H01_A1AK5_protein.pdb | posex_set/posex_cross_docking_set/7H01_A1AK5/7H01_A1AK5_ligand_start_conf.sdf |
7H00_A1ALR | CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3)cc12)c1ccc2c(c1)S(=O)(=O)NCC2 | GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE | posex_set/posex_cross_docking_set/7H00_A1ALR/7H00_A1ALR_protein.pdb | posex_set/posex_cross_docking_set/7H00_A1ALR/7H00_A1ALR_ligand_start_conf.sdf |
8VQ4_A1AC4 | C[C@@H](OCC1CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCOCC1 | MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL|GSIIAPSRGSPLPVLSWANREEVWKIMLNKEKTYLRDQHFLEQHPLLQPKMRAILLDWLMEVCEVYKLHRETFYLAQDFFDRYMATQENVVKTLLQLIGISSLFIAAKLEEIYPPKLHQFAYVTDGACSGDEILTMELMIMKALKWRLSPLTIVSWLNVYMQVAYLNDLHEVLLPQYPQQIFIQIAELLDLCVLDVDCLEFPYGILAASALYHFSSSELMQKVSGYQWCDIENCVKWMVPFAMVIRETGSSKLKHFRGVADEDAHNIQTHRDSLDLLDKARAKKA | posex_set/posex_cross_docking_set/8VQ4_A1AC4/8VQ4_A1AC4_protein.pdb | posex_set/posex_cross_docking_set/8VQ4_A1AC4/8VQ4_A1AC4_ligand_start_conf.sdf |
8ARJ_AWJ | Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2N2NC=CN2)c1 | GSNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKV | posex_set/posex_cross_docking_set/8ARJ_AWJ/8ARJ_AWJ_protein.pdb | posex_set/posex_cross_docking_set/8ARJ_AWJ/8ARJ_AWJ_ligand_start_conf.sdf |
7FU4_YUB | O=c1cc(CNc2ccccc2F)[nH]c2nc(NCc3ccccc3Cl)nn12 | GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF | posex_set/posex_cross_docking_set/7FU4_YUB/7FU4_YUB_protein.pdb | posex_set/posex_cross_docking_set/7FU4_YUB/7FU4_YUB_ligand_start_conf.sdf |
7FUB_YTU | O=c1cc(C(F)(F)F)[nH]c2nc(NCc3ccc(-c4ccccc4)cc3)nn12 | GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF | posex_set/posex_cross_docking_set/7FUB_YTU/7FUB_YTU_protein.pdb | posex_set/posex_cross_docking_set/7FUB_YTU/7FUB_YTU_ligand_start_conf.sdf |
7ZB3_6MJ | CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O | MELYRDPSQPIEVRVRDLLSRMTLEEKVAQLGSVWGYELIDERGKFSREKAKELLKNGIGQITRPGGSTNLEPQEAAELVNEIQRFLVEETRLGIPAMIHEECLTGYMGLGGTNFPQAIAMASTWDPDLIEKMTTAVREDMRKIGAHQGLAPVLDVARDPRWGRTEETFGESPYLVARMGVSYVKGLQGEDIKKGVVATVKHFAGYSASEGGKNWAPTNIPEREFKEVFLFPFEAAVKEANVLSVMNSYSEIDGVPCAANRKLLTDILRKDWGFEGIVVSDYFAVKVLEDYHRIARDKSEAARLALEAGIDVELPKTECYQYLKDLVEKGIISEALIDEAVTRVLRLKFMLGLFENPYVEVEKAKIESHRDIALEIARKSIILLKNDGILPLQKNKKVALIGPNAGEVRNLLGDYMYLAHIRALLDNIDDVFGNPQIPRENYERLKKSIEEHMKSIPSVLDAFKEEGIEFEYAKGCEVTGEDRSGFEEAIEIAKKSDVAIVVVGDKSGLTLDCTTGESRDMANLKLPGVQEELVLEVAKTGKPVVLVLITGRPYSLKNVVDKVNAILQVWLPGEAGGRAIVDIIYGKVNPSGKLPISFPRSAGQIPVFHYVKPSGGRSHWHGDYVDESTKPLFPFGHGLSYTKFEYSNLRIEPKEVPPAGEVVIKVDVENIGDRDGDEVVQLYIGREFASVTRPVKELKGFKRVSLKAKEKKTVVFRLHMDVLAYYNRDMKLVVEPGEFKVMVGSSSEDIRLTGSFSVVGEKREVVGMRKFFTEACEEAAALEENLYFQGAHHHHHHHHHH | posex_set/posex_cross_docking_set/7ZB3_6MJ/7ZB3_6MJ_protein.pdb | posex_set/posex_cross_docking_set/7ZB3_6MJ/7ZB3_6MJ_ligand_start_conf.sdf |
7RH1_5A4 | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(F)cc1[N+](=O)[O-] | MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | posex_set/posex_cross_docking_set/7RH1_5A4/7RH1_5A4_protein.pdb | posex_set/posex_cross_docking_set/7RH1_5A4/7RH1_5A4_ligand_start_conf.sdf |
8E80_A1AV4 | Cn1cc(-n2ncc3cc(Cl)c([C@H]4CC[N@H+](C5COC5)CC4)cc32)cn1 | MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH | posex_set/posex_cross_docking_set/8E80_A1AV4/8E80_A1AV4_protein.pdb | posex_set/posex_cross_docking_set/8E80_A1AV4/8E80_A1AV4_ligand_start_conf.sdf |
7ZGZ_6MJ | CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O | MELYRDPSQPIEVRVRDLLSRMTLEEKVAQLGSVWGYELIDERGKFSREKAKELLKNGIGQITRPGGSTNLEPQEAAELVNEIQRFLVEETRLGIPAMIHEECLTGYMGLGGTNFPQAIAMASTWDPDLIEKMTTAVREDMRKIGAHQGLAPVLDVARDPRWGRTEETFGESPYLVARMGVSYVKGLQGEDIKKGVVATVKHFAGYSASEGGKNWAPTNIPEREFKEVFLFPFEAAVKEANVLSVMNSYSEIDGVPCAANRKLLTDILRKDWGFEGIVVSDYFAVKVLEDYHRIARDKSEAARLALEAGIDVELPKTECYQYLKDLVEKGIISEALIDEAVTRVLRLKFMLGLFENPYVEVEKAKIESHRDIALEIARKSIILLKNDGILPLQKNKKVALIGPNAGEVRNLLGDYMYLAHIRALLDNIDDVFGNPQIPRENYERLKKSIEEHMKSIPSVLDAFKEEGIEFEYAKGCEVTGEDRSGFEEAIEIAKKSDVAIVVVGDKSGLTLDCTTGESRDMANLKLPGVQEELVLEVAKTGKPVVLVLITGRPYSLKNVVDKVNAILQVWLPGEAGGRAIVDIIYGKVNPSGKLPISFPRSAGQIPVFHYVKPSGGRSHWHGDYVDESTKPLFPFGHGLSYTKFEYSNLRIEPKEVPPAGEVVIKVDVENIGDRDGDEVVQLYIGREFASVTRPVKELKGFKRVSLKAKEKKTVVFRLHMDVLAYYNRDMKLVVEPGEFKVMVGSSSEDIRLTGSFSVVGEKREVVGMRKFFTEACEEAAALEENLYFQGAHHHHHHHHHH | posex_set/posex_cross_docking_set/7ZGZ_6MJ/7ZGZ_6MJ_protein.pdb | posex_set/posex_cross_docking_set/7ZGZ_6MJ/7ZGZ_6MJ_ligand_start_conf.sdf |
8V6Y_YHE | Cc1cc(C)cc(-c2onc3ccc(/C=C/C(=O)O)cc23)c1 | GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | posex_set/posex_cross_docking_set/8V6Y_YHE/8V6Y_YHE_protein.pdb | posex_set/posex_cross_docking_set/8V6Y_YHE/8V6Y_YHE_ligand_start_conf.sdf |
7LE0_A61 | CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2ncsc2c1 | PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | posex_set/posex_cross_docking_set/7LE0_A61/7LE0_A61_protein.pdb | posex_set/posex_cross_docking_set/7LE0_A61/7LE0_A61_ligand_start_conf.sdf |
7XFA_59O | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-] | MGSSHHHHHHSSGETVRFQGHMGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | posex_set/posex_cross_docking_set/7XFA_59O/7XFA_59O_protein.pdb | posex_set/posex_cross_docking_set/7XFA_59O/7XFA_59O_ligand_start_conf.sdf |
7S9G_ADE | Nc1ncnc2[nH]cnc12 | HMPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAE | posex_set/posex_cross_docking_set/7S9G_ADE/7S9G_ADE_protein.pdb | posex_set/posex_cross_docking_set/7S9G_ADE/7S9G_ADE_ligand_start_conf.sdf |
7FDU_6NA | CCCCCC(=O)O | MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA | posex_set/posex_cross_docking_set/7FDU_6NA/7FDU_6NA_protein.pdb | posex_set/posex_cross_docking_set/7FDU_6NA/7FDU_6NA_ligand_start_conf.sdf |
8V73_YHW | c1ccc(-c2onc3ccc(-c4nnn[nH]4)cc23)cc1 | GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | posex_set/posex_cross_docking_set/8V73_YHW/8V73_YHW_protein.pdb | posex_set/posex_cross_docking_set/8V73_YHW/8V73_YHW_ligand_start_conf.sdf |
7FTI_YME | O=C(O)c1cc(-c2ccccc2O)nc2c(Cl)cccc12 | GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF | posex_set/posex_cross_docking_set/7FTI_YME/7FTI_YME_protein.pdb | posex_set/posex_cross_docking_set/7FTI_YME/7FTI_YME_ligand_start_conf.sdf |
7HGB_A1A3P | CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1 | GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS | posex_set/posex_cross_docking_set/7HGB_A1A3P/7HGB_A1A3P_protein.pdb | posex_set/posex_cross_docking_set/7HGB_A1A3P/7HGB_A1A3P_ligand_start_conf.sdf |
8QK2_VTK | CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O | MATLFIADLHLQTEEPEITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFHHHHHH | posex_set/posex_cross_docking_set/8QK2_VTK/8QK2_VTK_protein.pdb | posex_set/posex_cross_docking_set/8QK2_VTK/8QK2_VTK_ligand_start_conf.sdf |
8E81_ZXH | C[C@@]1(N2CCC(c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl)CC2)COC[C@@H]1O | MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH | posex_set/posex_cross_docking_set/8E81_ZXH/8E81_ZXH_protein.pdb | posex_set/posex_cross_docking_set/8E81_ZXH/8E81_ZXH_ligand_start_conf.sdf |
7V3S_W3W | C[C@@H](c1cccc(-c2cnc[nH]2)c1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O | MGSSHHHHHHGDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG | posex_set/posex_cross_docking_set/7V3S_W3W/7V3S_W3W_protein.pdb | posex_set/posex_cross_docking_set/7V3S_W3W/7V3S_W3W_ligand_start_conf.sdf |
8A2D_KY9 | O=C(Nc1nccs1)[C@@H](c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(CO)CC4)cc3)cc2C(F)(F)F)C1=O | GSMNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG | posex_set/posex_cross_docking_set/8A2D_KY9/8A2D_KY9_protein.pdb | posex_set/posex_cross_docking_set/8A2D_KY9/8A2D_KY9_ligand_start_conf.sdf |
5SHO_JSM | CNCCN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1 | GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED | posex_set/posex_cross_docking_set/5SHO_JSM/5SHO_JSM_protein.pdb | posex_set/posex_cross_docking_set/5SHO_JSM/5SHO_JSM_ligand_start_conf.sdf |
8V70_YJQ | O=C(Nc1ccc(-c2onc3ccc(-c4nnn[nH]4)cc23)cc1)C1CC1 | GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | posex_set/posex_cross_docking_set/8V70_YJQ/8V70_YJQ_protein.pdb | posex_set/posex_cross_docking_set/8V70_YJQ/8V70_YJQ_ligand_start_conf.sdf |
7LTY_UQX | CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)[C@@H](Cc1cccc(C)c1)NC(=O)c1ccc2[nH]ncc2c1 | GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES | posex_set/posex_cross_docking_set/7LTY_UQX/7LTY_UQX_protein.pdb | posex_set/posex_cross_docking_set/7LTY_UQX/7LTY_UQX_ligand_start_conf.sdf |
7BC9_T9Q | COCC(=O)NCc1ccccc1 | ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH | posex_set/posex_cross_docking_set/7BC9_T9Q/7BC9_T9Q_protein.pdb | posex_set/posex_cross_docking_set/7BC9_T9Q/7BC9_T9Q_ligand_start_conf.sdf |
7FCX_4I6 | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA | posex_set/posex_cross_docking_set/7FCX_4I6/7FCX_4I6_protein.pdb | posex_set/posex_cross_docking_set/7FCX_4I6/7FCX_4I6_ligand_start_conf.sdf |
7LE4_XUY | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2ncsc2c1 | PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | posex_set/posex_cross_docking_set/7LE4_XUY/7LE4_XUY_protein.pdb | posex_set/posex_cross_docking_set/7LE4_XUY/7LE4_XUY_ligand_start_conf.sdf |
7B2U_S1U | CCN1CCN(c2ccc(NC(=O)CN3Cc4ccc(Cl)cc4[C@H](C(=O)Nc4cncc5ccccc45)C3)cc2)CC1 | SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ | posex_set/posex_cross_docking_set/7B2U_S1U/7B2U_S1U_protein.pdb | posex_set/posex_cross_docking_set/7B2U_S1U/7B2U_S1U_ligand_start_conf.sdf |
8ARJ_25J | C[C@@H](Oc1cc(-c2cccc3c2CNC3=O)cnc1N)c1cc(F)ccc1-n1nccn1 | GSNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKV | posex_set/posex_cross_docking_set/8ARJ_25J/8ARJ_25J_protein.pdb | posex_set/posex_cross_docking_set/8ARJ_25J/8ARJ_25J_ligand_start_conf.sdf |
8BOD_QJI | O=C(Nc1ccccc1Cl)c1cnc2ccc(C3CCNCC3)cn12 | GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG | posex_set/posex_cross_docking_set/8BOD_QJI/8BOD_QJI_protein.pdb | posex_set/posex_cross_docking_set/8BOD_QJI/8BOD_QJI_ligand_start_conf.sdf |
7GL3_SQ5 | O=C1N[C@@H](CC2CCCCC2)C(=O)N1c1cncc(F)c1 | SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ | posex_set/posex_cross_docking_set/7GL3_SQ5/7GL3_SQ5_protein.pdb | posex_set/posex_cross_docking_set/7GL3_SQ5/7GL3_SQ5_ligand_start_conf.sdf |
8BOD_R0O | Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C | GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG | posex_set/posex_cross_docking_set/8BOD_R0O/8BOD_R0O_protein.pdb | posex_set/posex_cross_docking_set/8BOD_R0O/8BOD_R0O_ligand_start_conf.sdf |
7H01_A1ALS | CC(C)[C@H](Nc1ncnc2[nH]ccc12)C1=[SH]CCC1 | GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE | posex_set/posex_cross_docking_set/7H01_A1ALS/7H01_A1ALS_protein.pdb | posex_set/posex_cross_docking_set/7H01_A1ALS/7H01_A1ALS_ligand_start_conf.sdf |
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