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 |
|---|---|---|---|---|
7WL4_JFU | CCN1C(=O)c2cc(N3CCN(C)CC3)nc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23 | MKKGHHHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | posex_set/posex_self_docking_set/7WL4_JFU/7WL4_JFU_protein.pdb | posex_set/posex_self_docking_set/7WL4_JFU/7WL4_JFU_ligand_start_conf.sdf |
7Y1H_F99 | Cc1c(Cl)ccc2c1ncn2CC(=O)C[C@H]1NCCC[C@@H]1O | GAGEGQGPKKQTRLGLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY | posex_set/posex_self_docking_set/7Y1H_F99/7Y1H_F99_protein.pdb | posex_set/posex_self_docking_set/7Y1H_F99/7Y1H_F99_ligand_start_conf.sdf |
8K06_RP5 | O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O | MASSLAQSRISNLQNHLSPLEANNKLRSLVKISPQVSEALSNGRAVVALESTIISHGMPYPQNLQTAKEVESIVRENGAIPATIAILNGVPCIGLSEEELERLASLGKSVQKTAGRDIANVVATRGNGATTVSATLFFASMVGIQVFVTGGIGGVHRHANHSMDISSDLTALGRTPIAVISAGVASILDIPKTLEYLETQEVYVAAYKSDEFPAFFTEKSGCKAPSRVNSPEDCARVIDANMKLNRQAGILFAIPIPKHHSAAGNLIESATQRALTEAREQNVTGNAETPFLLARVNELTGGTSLAANIALVKNNALIGSQIAVALSQLMLEHHHHHHHH | posex_set/posex_self_docking_set/8K06_RP5/8K06_RP5_protein.pdb | posex_set/posex_self_docking_set/8K06_RP5/8K06_RP5_ligand_start_conf.sdf |
8V9W_7V7 | CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 | MQVQLVESGGGLAQAGGSLQLSCAASGSTSRVNAMGWYRQTPGKERELVAAIDRSGATVYSESVRGRFTISKNDAKNIVWLQMNNLTTEDTAVYYCRSGVLGSWGLGTQVTVSSHHHHHH | posex_set/posex_self_docking_set/8V9W_7V7/8V9W_7V7_protein.pdb | posex_set/posex_self_docking_set/8V9W_7V7/8V9W_7V7_ligand_start_conf.sdf |
5SNO_Q5H | CC(=O)Nc1cccc(C(=O)O)c1C | MSRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAQTTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEAIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFGGTNGTLVFRRFAD | posex_set/posex_self_docking_set/5SNO_Q5H/5SNO_Q5H_protein.pdb | posex_set/posex_self_docking_set/5SNO_Q5H/5SNO_Q5H_ligand_start_conf.sdf |
8CPB_AH0 | CC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O | GAGAGMPRYLGLMSGTSLDGMDIVLIEQGDRTTLLASHYLPMPAGLREDILALCVPGPDEIARAAEVEQRWVALAAQGVRELLLQQQMSPDEVRAIGSHGQTIRHEPARHFTVQIGNPALLAELTGIDVVADFRRRDVAAGGQGAPLVPAFHQALFGDDDTSRAVLNIGGFSNVSLLSPGKPVRGFDCGPGNVLMDAWIHHQRGEHFDRDGAWAASGQVNHALLASLLADEFFAARGPKSTGRERFNLPWLQEHLARHPALPAADIQATLLELSARSISESLLDAQPDCEEVLVCGGGAFNTALMKRLAMLMPEARVASTDEYGIPPAWMEGMAFAWLAHRFLERLPGNCPDVTGALGPRTLGALYPA | posex_set/posex_self_docking_set/8CPB_AH0/8CPB_AH0_protein.pdb | posex_set/posex_self_docking_set/8CPB_AH0/8CPB_AH0_ligand_start_conf.sdf |
7R7E_AMP | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | SNAVGQFANFVDLLQYRAKLQARKTVFSFLADGEAESAALTYGELDQKAQAIAAFLQANQAQGQRALLLYPPGLEFIGAFLGCLYAGVVAVPAYPPRPNKSFDRLHSIIQDAQAKFALTTTELKDKIADRLEALEGTDFHCLATDQVELISGKNWQKPNISGTDLAFLQYTSGSTGDPKGVMVSHHNLIHNSGLINQGFQDTEASMGVSWLPPYHDMGLIGGILQPIYVGATQILMPPVAFLQRPFRWLKAINDYRVSTSGAPNFAYDLCASQITPEQIRELDLSCWRLAFSGAEPIRAVTLENFAKTFATAGFQKSAFYPCYGMAETTLIVSGGNGRAQLPQEIIVSKQGIEANQVRPAQGTETTVTLVGSGEVIGDQIVKIVDPQALTECTVGEIGEVWVKGESVAQGYWQKPDLTQQQFQGNVGAETGFLRTGDLGFLQGGELYITGRLKDLLIIRGRNHYPQDIELTVEVAHPALRQGAGAAVSVDVNGEEQLVIVQEVERKYARKLNVAAVAQAIRGAIAAEHQLQPQAICFIKPGSIPKTSSGKIRRHACKAGFLDGSLAVVGEWQ | posex_set/posex_self_docking_set/7R7E_AMP/7R7E_AMP_protein.pdb | posex_set/posex_self_docking_set/7R7E_AMP/7R7E_AMP_ligand_start_conf.sdf |
7EBU_ZF1 | O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 | MNHKVHMMSKPVLYYDDISPPVRGVLLTVAALGIKDQVELKLVRLFEREHLLEDFVKLNPLHAVPVLKHDDLVLTDSHAIIMYLCDIFGQDGDFSLKDPKQRARVHNRLCFNNAVLFQRESIVMRGLINRSIVTLEDHHLKPVQEAYDCLEVYLTNSKFVACDQLTVADFPIVACMSTVGMVCPLSTSRWPKTAAWFETMKQLPYYQQANQVGVDKLKERLHAVMKK | posex_set/posex_self_docking_set/7EBU_ZF1/7EBU_ZF1_protein.pdb | posex_set/posex_self_docking_set/7EBU_ZF1/7EBU_ZF1_ligand_start_conf.sdf |
7FTI_YMI | Cn1nc(-c2ccc(F)cc2)cc1C(=O)O | GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF | posex_set/posex_self_docking_set/7FTI_YMI/7FTI_YMI_protein.pdb | posex_set/posex_self_docking_set/7FTI_YMI/7FTI_YMI_ligand_start_conf.sdf |
8DJU_SIV | O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)O | MAKSYPTVSAEYSEAVEKARQKLRALIAEKSCAPLMLRLAWHSAGTFDVSSRTGGPFGTMKNPAELAHGANAGLDIAVRLLEPIKEEFPILSYADFYQLAGVVAVEVTGGPQIPFHPGREDKPQPPPEGRLPDATKGSDHLRQVFGKQMGLSDQDIVALSGGHTLGRCHKERSGFEGAWTSNPLVFDNSYFKELLSGDKEGLLQLPSDKALLSDPAFRPLVDKYAADEKAFFEDYKEAHLKLSELGFADA | posex_set/posex_self_docking_set/8DJU_SIV/8DJU_SIV_protein.pdb | posex_set/posex_self_docking_set/8DJU_SIV/8DJU_SIV_ligand_start_conf.sdf |
7ZB9_M65 | CCOC(=O)CCCCCCn1ccnc1 | MHHHHHHMGLNTAIATRVNGTPPPEVPIADIELGSLDFWALDDDVRDGAFATLRREAPISFWPTIELPGFVAGNGHWALTKYDDVFYASRHPDIFSSYPNITINDQTPELAEYFGSMIVLDDPRHQRLRSIVSRAFTPKVVARIEAAVRDRAHRLVSSMIANNPDRQADLVSELAGPLPLQIICDMMGIPKADHQRIFHWTNVILGFGDPDLATDFDEFMQVSADIGAYATALAEDRRVNHHDDLTSSLVEAEVDGERLSSREIASFFILLVVAGNETTRNAITHGVLALSRYPEQRDRWWSDFDGLAPTAVEEIVRWASPVVYMRRTLTQDIELRGTKMAAGDKVSLWYCSANRDESKFADPWTFDLARNPNPHLGFGGGGAHFCLGANLARREIRVAFDELRRQMPDVVATEEPARLLSQFIHGIKTLPVTWS | posex_set/posex_self_docking_set/7ZB9_M65/7ZB9_M65_protein.pdb | posex_set/posex_self_docking_set/7ZB9_M65/7ZB9_M65_ligand_start_conf.sdf |
7THI_PGA | O=C(O)COP(=O)(O)O | MSKYKLIMLRHGEGAWNKENRFCSWVDQKLNSEGMEEARNCGKQLKALNFEFDLVFTSVLNRSIHTAWLILEELGQEWVPVESSWRLNERHYGALIGLNREQMALNHGEEQVRLWRRSYNVTPPPIEESHPYYQEIYNDRRYKVCDVPLDQLPRSESLKDVLERLLPYWNERIAPEVLRGKTILISAHGNSSRALLKHLEGISDEDIINITLPTGVPILLELDENLRAVGPHQFLGDQEAIQAAIKKVEDQGKVKQAKKLEHHHHHH | posex_set/posex_self_docking_set/7THI_PGA/7THI_PGA_protein.pdb | posex_set/posex_self_docking_set/7THI_PGA/7THI_PGA_ligand_start_conf.sdf |
8OGX_VGO | O=C(O)[C@H]1CNCC(O)(O)[C@H]1O | MAFARGGLAQTASQTTSSPVRVGLSVDASALGHTIPPDYTGLSYEQAQMANPNYFSGANTQLAGFLRTLGRQGVLRIGGNTSEYTFWNRHAKPTAADEHLAAGPDKGHHAAAREVITPEAVNNLSEFLDKTGWKLIYGLNLGKGTPENAADEAAYVMETIGADRLLAFQLGNEPDLFYRNGIRPASYDFAAYAGDWQRFFTAIRKRVPNAPFAGPDTAYNTKWLVPFADKFKHDVKFISSHYYAEGPPTDPSMTIERLMKPNPRLLGETAGLKQVEADTGLPFRLTETNSCYQGGKQGVSDTFAAALWAGDLMYQQAAAGSTGINFHGGGYGWYTPVAGTPEDGFIARPEYYGMLLFAQAGAGQLLGAKLTDNSAAPLLTAYALRGTDGRTRIALFNKNLDADVEVAISGVASPSGTVLRLEAPRADDTTDVTFGGAPVGASGSWSPLVQEYVPGHSGQFVLHMRKASGALLEFA | posex_set/posex_self_docking_set/8OGX_VGO/8OGX_VGO_protein.pdb | posex_set/posex_self_docking_set/8OGX_VGO/8OGX_VGO_ligand_start_conf.sdf |
7DZL_PLM | CCCCCCCCCCCCCCCC(=O)O | MKSSFSGKYQLQSQENFEAFMKAIGLPEELIQKGKDIKGVSEIVQNGKHFKFTITAGSKVIQNEXTVGEECELETMTGEKVKTVVQLEGDNKLVTTFKNIKSVTELNGDIITNTMTLGDIVFKRISKRILEHHHHHH | posex_set/posex_self_docking_set/7DZL_PLM/7DZL_PLM_protein.pdb | posex_set/posex_self_docking_set/7DZL_PLM/7DZL_PLM_ligand_start_conf.sdf |
8T1Z_SIA | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O | MRGSHHHHHHGSMQEVTMWGDSHGVAPNQVRRTLVKVALSESLPPGAKQIRIGFSLPKETEEKVTALYLLVSDSLAVRDLPDYKGRVSYDSFPISKEDRTTALSADSVAGRRFFYLAADIGPVASFSRSDTLTARVEEVAVDGRPLPLKELSPASRRLYRGYEALFVPGDGGSRNYRIPAILKTANGTLIAMADRRKYNQTDLPEDIDIVMRRSTDGGKSWSDPRIIVQGEGRNHGFGDVALVQTQAGKLLMIFVGGVGLWQSTPDRPQRTYISESRDEGLTWSPPRDITHFIFGKDCADPGRSRWLASFCASGQGLVLPSGRITFVAAIRESGQEYVLNNYVLYSDDEGDTWQLSDCAYRRGDEAKLSLMPDGRVLMSIRNQGRQESRQRFFALSSDDGLTWERAKQFEGIHDPGCNGAMLQVKRNGRDQVLHSLPLGPDGRRDGAVYLFDHVSGRWSAPVVVNSGSSAYSDMTLLADGTIGYFVEEGDEISLVFIRFVLDDLFDVRQ | posex_set/posex_self_docking_set/8T1Z_SIA/8T1Z_SIA_protein.pdb | posex_set/posex_self_docking_set/8T1Z_SIA/8T1Z_SIA_ligand_start_conf.sdf |
7FVU_GFS | O=C(O)c1ccccc1C(=O)[C@H]1c2ccccc2S[C@@H]1c1csc2ccccc12 | GSHMDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | posex_set/posex_self_docking_set/7FVU_GFS/7FVU_GFS_protein.pdb | posex_set/posex_self_docking_set/7FVU_GFS/7FVU_GFS_ligand_start_conf.sdf |
8A7L_ZOL | O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O | GSFSKEESREFMAIFPDIVRDLTDAGRHTDIPEVTKRFAKVLQYNVPTGKKTRGLSTVIAYKMLEKPENLTPENVRLAGILGWCVELLQASLLIMDDLMDRSETRRGQPCWYRQENVGFLAINDCLHVESSLYSVLRKYFSHLPCYVPIIELFHDVNFKTNMGQSLDALCMKDGRPILSQFTMKRYSSIVKYKTSYYTFQLPVSLGMYLADMYDPEQHRQAKTILMEIGEFFQIQDDFLDAFGDSQVTGKVGTDIKEGKCSWLAVVALQRSNPAQRQIMEEHYGRPEPESTQIIKNLYIELGLPATFAVYEEESFNIIRTHIHQISKGLPHDLFFKIMKKIYKRDA | posex_set/posex_self_docking_set/8A7L_ZOL/8A7L_ZOL_protein.pdb | posex_set/posex_self_docking_set/8A7L_ZOL/8A7L_ZOL_ligand_start_conf.sdf |
8Z2W_A1L0T | CC(C)CP(=O)(O)O | MLPLLLCIVPYCWSSRLDPRASSFDYNGEKVRGVNLGGWLVLEPWITPSIFDAAGAEAVDEWSLTKILGKEEAEARLSAHWKSFVSAGDFQRMADAGLNHVRIPIGYWALGPLEGDPYVDGQLEYLDKAVEWAGAAGLKVLIDLHGAPGSQNGFDNSGRRGAIQWQQGDTVEQTLDAFDLLAERYLGSDTVAAIEAINEPNIPGGVDQGKLQEYYGSVYGIVNKYNAGTSVVYGDGFLPVESWNGFKTEGSKVVMDTHHYHMFDNGLIAMDIDSHIDAVCQFAHQHLEASDKPVIVGEWTGAVTDCAKYLNGKGNGARYDGSYAADKAIGDCSSLATGFVSKLSDEERSDMRRFIEAQLDAFELKSGWVFWTWKTEGAPGWDMSDLLEAGVFPTSPDDREFPKQCHHHHHH | posex_set/posex_self_docking_set/8Z2W_A1L0T/8Z2W_A1L0T_protein.pdb | posex_set/posex_self_docking_set/8Z2W_A1L0T/8Z2W_A1L0T_ligand_start_conf.sdf |
8QRT_WP2 | Cc1ccsc1C1=NO[C@@]2(CCN(Cc3c(F)cccc3F)C2=O)C1 | MKHHHHHHPMASAATESATATATLEETLAQRLRLGSLEPDGLSYKESFIVRSYEVGVNKTATVETIANLLQEVGCNHAQSVGFSTDGFATTTTMRLLRLIWVTARMHIEIYKYPAWGDVVEIETWCQEDGKIGTRRDWIIKDYSTGVVIGRATSKWVMMNQDTRRLQRVNDEVREEYLIFCPRTPRLAFPEEDSDSLKKIPKLEEPAQSSKLGLVPRRADLDMNQHVNNVTYIGWVLESIPQEIIDTHELQTITLDYRRECQHDDIVDSLSSREFGDTPQNGNHSTGRKEGECQFLHFLKLSGSGLEINRGRTQWRRLAK | posex_set/posex_self_docking_set/8QRT_WP2/8QRT_WP2_protein.pdb | posex_set/posex_self_docking_set/8QRT_WP2/8QRT_WP2_ligand_start_conf.sdf |
7TB0_UD1 | CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | MEEIIVRGGNQLNGTVRIEGAKNAVLPILAASLLAEEGITTLDNVPILSDVFTMNQVIRHLNVDVDFDEQKNQVTIDASRQLEIEAPYEYVSQMRASIVVMGPLLARNGHAKVAMPGGCAIGKRPIDLHLKGFQALGAKIIQKNGYIEAIADELIGNTIYLDFPSVGATQNIMMAAVKAKGTTIIENVAREPEIVDLANILNKMGAQVYGAGTETMRIEGVDHLHAVNHSIVQDRIEAGTFMVAAAMTQGNVLIADAISEHNRPLISKLIEMGAEIIEEEGGVRVIGPKHILPTDVKTMPHPGFPTDMQAQMTAIQLVAEGTSVVTETVFENRFQHLEEMRRMNAHVKIDGNVAIMDGNHELQGAEVYATDLRAAAALVLAGLKANGITRVRNLNYLDRGYYNFHIKLQQLGADVERVDMDQTSAEKTAQTIA | posex_set/posex_self_docking_set/7TB0_UD1/7TB0_UD1_protein.pdb | posex_set/posex_self_docking_set/7TB0_UD1/7TB0_UD1_ligand_start_conf.sdf |
9EMG_5GP | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | WGAQGHRLVAEVADARLNPTARAEVDRLLATEPDATLASIAPWADQLRAKDPGLGRRSAGWHYVNIAEDNCHYEAPKHCRNGNCIVEALKAQSTILGDRSLTDGERLQALKFVVHLVGDIHQPMHAGYAHDKGGNDFQLQFGNRGTNLHSLWDSGMLNTRKLDDAGYLPLLQSQRAPKLARQSNPQRDPQTWAEASCRISMQAGVYPATRKIGDEYTERYRPLAEAQLRLAGENLAQLLNRVLGARLEHHHHHH | posex_set/posex_self_docking_set/9EMG_5GP/9EMG_5GP_protein.pdb | posex_set/posex_self_docking_set/9EMG_5GP/9EMG_5GP_ligand_start_conf.sdf |
7SIA_9I4 | Cc1ccc2oc(C#Cc3cccc(CN4CCN(CCNC(=O)c5cccc(C#Cc6oc7ccc(C)cc7c6CC(=O)O)c5)CC4)c3)c(CC(=O)O)c2c1 | MHGEVDSSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRGIGGYSAGERIVDIIATDIETKE | posex_set/posex_self_docking_set/7SIA_9I4/7SIA_9I4_protein.pdb | posex_set/posex_self_docking_set/7SIA_9I4/7SIA_9I4_ligand_start_conf.sdf |
7MX6_SNU | Nc1ccc(-n2cccc2)cc1 | SMSLQVNLLNNTFANPFMNAAGVMCTTTEELVAMTESASGSLVSKSCTPALREGNPTPRYQALPLGSINSMGLPNNGFDFYLAYAAEQHDYGKKPLFLSMSGLSMRENVEMCKRLAAVATEKGVILELNLSCPNVPGKPQVAYDFDAMRQCLTAVSEVYPHSFGVKMPPYFDFAHFDAAAEILNEFPKVQFITCINSIGNGLVIDAETESVVIKPKQGFGGLGGRYVLPTALANINAFYRRCPGKLIFGCGGVYTGEDAFLHVLAGASMVQVGTALQEEGPSIFERLTSELLGVMAKKRYQTLDEFRGKVRTLDGTAESTR | posex_set/posex_self_docking_set/7MX6_SNU/7MX6_SNU_protein.pdb | posex_set/posex_self_docking_set/7MX6_SNU/7MX6_SNU_ligand_start_conf.sdf |
7FEW_CMP | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O | TGGTHTPKLKHLDKLLAHCHRRRYTAKSTIIYAGDRCETLFFIIKGSVTILIEDDDGREMIIGYLNSGDFFGELGLFEKEGSEQERSAWVRAKVECEVAEISYAKFRELSQQDSEILYTLGSQMADRLRKTTRKVGDLAFLDVTGRVARTLLDLCQQPDAMTHPDGMQIKITRQEIGRIVGCSREMVGRVLKSLEEQGLVHVKGKTMVVFGTR|TGGTHTPKLKHLDKLLAHCHRRRYTAKSTIIYAGDRCETLFFIIKGSVTILIEDDDGREMIIGYLNSGDFFGELGLFEKEGSEQERSAWVRAKVECEVAEISYAKFRELSQQDSEILYTLGSQMADRLRKTTRKVGDLAFLDVTGRVARTLLDLCQQPDAMTHPDGMQIKITRNEIGRIVGCSREMVGRVLKSLEEQGLVHVKGKTMVVFGTR | posex_set/posex_self_docking_set/7FEW_CMP/7FEW_CMP_protein.pdb | posex_set/posex_self_docking_set/7FEW_CMP/7FEW_CMP_ligand_start_conf.sdf |
8T68_ZKI | Clc1cc2c(N[C@@H]3CCOC3)nnc(-c3ccncc3)c2cc1Cl | GQSRYVPSSGMSAKELCENDDLATSLVLDPYLGFQTHKMNTSAFPSRSSRHFSKSDSFSHNNPVRFRPIKGRQEELKEVIERFKKDEHLEKAFKCLTSGEWARHYFLNKNKMQEKLFKEHVFIYLRMFATDSGFEILPCNRYSSEQNGAKIVATKEWKRNDKIELLVGCIAELSEIEENMLLRHGENDFSVMYSTRKNCAQLWLGPAAFINHDCRPNCKFVSTGRDTACVKALRDIEPGEEISCYYGDGFFGENNEFCECYTCERRGTGAFKSR | posex_set/posex_self_docking_set/8T68_ZKI/8T68_ZKI_protein.pdb | posex_set/posex_self_docking_set/8T68_ZKI/8T68_ZKI_ligand_start_conf.sdf |
7M6K_YRJ | O=C(NCc1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1)Nc1ccc([N+](=O)[O-])cc1 | KKSQYLEKINEVIRRAWAVPTHGHELGYSLCNSLRQSGGLDLLMKNCVKPDLQFSSAQLLEQCLTTENRKHVVDNGLDKVVNVACVCTKNSNMEHSRVGTGILEHLFKHSEGTCSDVIRLGGLDAVLFECRTSDLETLRHCASALANLSLYGGAENQEEMILRKVPMWLFPLAFHNDDNIKYYACLAIAVLVANKEIEAEVLKSGCLDLVEPFVTSHDPSAFARSNLAHAHGQSKHWLKRLVPVLSSNREEARNLAAFHFCMEAGIKREQGNTDIFREINAIEALKNVASCPNAIASKFAAQALRLIGET | posex_set/posex_self_docking_set/7M6K_YRJ/7M6K_YRJ_protein.pdb | posex_set/posex_self_docking_set/7M6K_YRJ/7M6K_YRJ_ligand_start_conf.sdf |
8I8S_8OG | Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1 | MKASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | posex_set/posex_self_docking_set/8I8S_8OG/8I8S_8OG_protein.pdb | posex_set/posex_self_docking_set/8I8S_8OG/8I8S_8OG_ligand_start_conf.sdf |
7Q2B_M6H | c1ccc(CC2NCCN2)cc1 | MGSSHYHHHHSSGLVPRGSHMAEKPISPTKTRTRFEDIQAHYDVSDDFFALFQDPTRTYSCAYFEPPELTLEEAQYAKVDLNLDKLDLKPGMTLLDIGCGWGTTMRRAVERFDVNVIGLTLSKNQHARCEQVLASIDTNRSRQVLLQGWEDFAEPVDRIVSIEAFEHFGHENYDDFFKRCFNIMPADGRMTVQSSVSYHPYEMAARGKKLSFETARFIKFIVTEIFPGGRLPSTEMMVEHGEKAGFTVPEPLSLRPHYIKTLRIWGDTLQSNKDKAIEVTSEEVYNRYMKYLRGCEHYFTDEMLDCSLVTYLKPGAAA | posex_set/posex_self_docking_set/7Q2B_M6H/7Q2B_M6H_protein.pdb | posex_set/posex_self_docking_set/7Q2B_M6H/7Q2B_M6H_ligand_start_conf.sdf |
7FTG_1SY | Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5CO[P@](=O)(O)O[C@@H]3[C@@H]4O)c2[nH]1 | GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF | posex_set/posex_self_docking_set/7FTG_1SY/7FTG_1SY_protein.pdb | posex_set/posex_self_docking_set/7FTG_1SY/7FTG_1SY_ligand_start_conf.sdf |
7N7G_FCN | C[C@@H]1O[C@@H]1P(=O)(O)O | MIKGINHITYSVSNIAKSIEFYRDILGADILVESETLAYFNLGGIWLALNEEKNIPRSEIKYSYTHIAFTISDNDFEDWYNWLKENEVNILEGRDRDIRDKKSIYFTDLDGHKLELHTGSLEDRLSYYKEAKPHMNFYI | posex_set/posex_self_docking_set/7N7G_FCN/7N7G_FCN_protein.pdb | posex_set/posex_self_docking_set/7N7G_FCN/7N7G_FCN_ligand_start_conf.sdf |
8J6N_TVJ | Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=O)C(N)=O)c1O | GPGFLPSFQHFATQAIHVGQEPEQWSSRAVVLPISLATTFKQDSPGQSSGFVYSRSGNPTRNCLEKAVAALDGAKHCLTFASGLAATTTITHLLKAGDEVICMDEVYGGTNRYFRRVASEFGLKISFVDCSKTKLLEAAITPQTKLVWIETPTNPTLKLADIKACAQIVHKHKDIILVVDNTFMSAYFQRPLALGADICMCSATKYMNGHSDVVMGLVSVNSDDLNERLRFLQNSLGAVPSPFDCYLCCRGLKTLQIRMEKHFRNGMAVARFLESNPRVEKVIYPGLPSHPQHELAKRQCTGCPGMVSFYIKGTLQHAQVFLKNIKLFALAESLGGYESLAELPAIMTHASVPEKDRATLGISDTLIRLSVGLEDEKDLLEDLGQALKAAHP | posex_set/posex_self_docking_set/8J6N_TVJ/8J6N_TVJ_protein.pdb | posex_set/posex_self_docking_set/8J6N_TVJ/8J6N_TVJ_ligand_start_conf.sdf |
8YHR_A1LYU | Cc1cc(=O)oc2c1ccc1oc([C@@H](O)c3ccccc3)c(-c3ccccc3)c12 | MGSSHHHHHHSSGLVPRGSHMATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR | posex_set/posex_self_docking_set/8YHR_A1LYU/8YHR_A1LYU_protein.pdb | posex_set/posex_self_docking_set/8YHR_A1LYU/8YHR_A1LYU_ligand_start_conf.sdf |
8OEO_4LU | Cc1cc2c3c(c1C)C(C)(C)CC=[N+]3c1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O | MSAQPAHLCFRSFVEALKVDNDLVEINTPIDPNLEAAAITRRVCETNDKAPLFNNLIGMKNGLFRILGAPGSLRKSSADRYGRLARHLALPPTASMREILDKMLSASDMPPIPPTIVPTGPCKENSLDDSEFDLTELPVPLIHKSDGGKYIQTYGMHIVQSPDGTWTNWSIARAMVHDKNHLTGLCIPPQHIWQIHQMWKKEGRSDVPWALAFGVPPAAIMASSMPIPDGVTEAGYVGAMTGSSLELVKCDTNDLYVPATSEIVLEGTLSISETGPEGPFGEMHGYIFPGDTHLGCKYKVNRITYRNNAIMPMSSCGRLTDETHTMIGSLAAAEIRKLCQQNDLPITDAFAPFESQVTWVALRVDTEKLRAMKTTSEGFRKRVGDVVFNHKAGYTIHRLVLVGDDIDVYEGKDVLWAFSTRCRPGMDETLFEDVRGFPLIPYMGHGNGPAHRGGKVVSDALMPTEYTTGRNWEAADFNQSYPEDLKQKVLDNWTKMGFSNLEHHHHHH | posex_set/posex_self_docking_set/8OEO_4LU/8OEO_4LU_protein.pdb | posex_set/posex_self_docking_set/8OEO_4LU/8OEO_4LU_ligand_start_conf.sdf |
6ZK3_RIB | OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O | MGSSHHHHHHSQDPNSSSMGQDGQQIRRDKLIIDTDPGIDDSMTILMAFRAPSVEIIGLTTIFGNVDTKGATRNALLLCERAGCPEVPVAEGSHEPLKGGKPRVADFVHGSDGIGNLFLPAPSAKKVEESAADFLINKVSEFPGEVSVLALGPLTNVALAIKRDPSFASKVKKIVVLGGAFFAAGNVNPAAEANIHGDPEAADIVFTSGADIVVVGINITTQVCLTDEDLLELRNSKGKHAAFLYEMCKFYRDWHAKSDGFHGIFLHDPVSFTAVLHPEYFTFKKGVVRVETQGICTGHTLMDQGLKKWNSENPWSGYKPISVAWTVDVPKVISFIKKLLMAP | posex_set/posex_self_docking_set/6ZK3_RIB/6ZK3_RIB_protein.pdb | posex_set/posex_self_docking_set/6ZK3_RIB/6ZK3_RIB_ligand_start_conf.sdf |
7U3E_L4O | CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2 | GSGSKFRGHQKSKGNSYDVEVVLQHVDTGNSYLCGYLKIKGLTEEYPTLTTFFEGEIISKKHPFLTRKWDADEDVDRKHWGKFLAFYQYAKSFNSDDFDYEELKNGDYVFMRWKEQFLVPDHTIKDISGASFAGFYYICFQKSAASIEGYYYHRSSEWYQSLNLTHV | posex_set/posex_self_docking_set/7U3E_L4O/7U3E_L4O_protein.pdb | posex_set/posex_self_docking_set/7U3E_L4O/7U3E_L4O_ligand_start_conf.sdf |
7G88_WKY | CC(=O)Nc1ccncc1C | SMAAIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQARRG|SMEMDEKDFAADSWSLAVDSSFLQQHKKEVMKQQDVIYELIQTELHHVRTLKIMTRLFRTGMLEELHLEPGVVQGLFPCVDELSDIHTRFLSQLLERRRQALCPGSTRNFVIHRLGDLLISQFSGPSAEQMCKTYSEFCSRHSKALKLYKELYARDKRFQQFIRKVTRPAVLKRHGVQECILLVTQRITKYPLLISRILQHSHGIEEERQDLTTALGLVKELLSNVDEGIYQLEKGARLQEIYNR | posex_set/posex_self_docking_set/7G88_WKY/7G88_WKY_protein.pdb | posex_set/posex_self_docking_set/7G88_WKY/7G88_WKY_ligand_start_conf.sdf |
8QHG_V8I | NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl | HHHHHHMSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVDKALQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAEGVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | posex_set/posex_self_docking_set/8QHG_V8I/8QHG_V8I_protein.pdb | posex_set/posex_self_docking_set/8QHG_V8I/8QHG_V8I_ligand_start_conf.sdf |
7WZX_7PK | CN[C@@H]1[C@H](O)[C@H](NC)[C@@H](O)[C@@H](O[C@@H]2O[C@H](C)C[C@H](O)C2=O)[C@H]1O | MGSSHHHHHHSSGLVPRGSHMSVRLADGKVRNPEGIEVNASLQCNMRCQSCAHLSPLYRRENADPAEIHDTLSVLARSYHASYAKIMGGEPLLHPDVVGLIEAVRATGISDTVLVATNGTLLHRATERFWQAVDSLEISVYPSRMIAPEEIERYRVLAREHGVSLLVNYYGHFRAVYSESGTDAPDLVRDVFDTCKLAHFWNSHTVYDGWLYRCPQSVFMPRQLRDGGWDPRVDGLRIEDDPAFLERLHRFLTADDPLRACRNCLGSVGKLHPHQELPRAGWQVTEQLAALVDYPFLKVCKDDITADDGCVERSLSAPVGGA | posex_set/posex_self_docking_set/7WZX_7PK/7WZX_7PK_protein.pdb | posex_set/posex_self_docking_set/7WZX_7PK/7WZX_7PK_ligand_start_conf.sdf |
7LRO_YBV | Cn1ncc(NC2CNC2)c(Cl)c1=O | SMSTEDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKASRSH | posex_set/posex_self_docking_set/7LRO_YBV/7LRO_YBV_protein.pdb | posex_set/posex_self_docking_set/7LRO_YBV/7LRO_YBV_ligand_start_conf.sdf |
8D88_N2P | NCCCCCN | MTDSIMQNYNQLREQVINGDRRFQHKDGHLCFEGVDLDALARQYPTPFYVFSEPEIIRNIHEIQQAFAAHKNTKTFFASKTCSVMGVLKAIRDAGICAEANSQYEVRKCLEIGFRGDQIVFNGVVKKPADLEYAIANDLYLINVDSLYELEHIDAISRKLKKVANVCVRVEPNVPSATHAELVTAFHAKSGLDLEQAEETCRRILAMPYVHLRGLHMHVGDQVPESEPFAKATKVLVDESRRLEEVLGIKFDLINVGGGIPVPYKYDDENGDPLKDNMYAGITAQDFADAVIREVHKWRTDVEICIEPGRKVTGSAAVLLTEVSCEKRKTNYDLNGNVECHVEWKFVDAGYSVLSDSQHFDWFFYVYNASRMTAAHDAWIKLAGPLCDGGDYFHMGVKGEEFLLPKETHVGDIVAFLDAGAYTIESQTVFNNRPRTGVVMIDKNGDTRLIRREDSYEDMVKYDIYLAAALEHHHHHHA | posex_set/posex_self_docking_set/8D88_N2P/8D88_N2P_protein.pdb | posex_set/posex_self_docking_set/8D88_N2P/8D88_N2P_ligand_start_conf.sdf |
8SL9_H73 | CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CC[C@@H](SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C[C@@H]1C(=O)O | GGMQYIIGIGTNIGFTIENIHLAITALESQQNIRIIRKASLYSSKAVLKEDAPKEWDIRFLNTAVKISSSLKPDELLVLLKDIELKIGRDLNAPAWSPRVIDLDILAAEDLILETDKLTIPHKELINRSFALAPLLELSKGWHHPKYVEWDLNIRLKELGEIVKLKQTLANTIRMGIVNLSNQSFSDGNFDDNQRKLNLDELIQSGAEIIDIGAESTKPDAKPISIEEEFNKLDEFLEYFKSQLANLIYKPLVSIDTRKLEVMQKILAKHHDIIWMINDVECNNIEQKAQLIAKYNKKYVIIHNLGITDRNQYLDKENAIDNVCDYIEQKKQILLKHGIAQQNIYFDIGFGFGKKSDTARYLLENIIEIKRRLELKALVGHSRKPSVLGLAKDSNLATLDRATRELSRKLEKLDIDIIRVHKI | posex_set/posex_self_docking_set/8SL9_H73/8SL9_H73_protein.pdb | posex_set/posex_self_docking_set/8SL9_H73/8SL9_H73_ligand_start_conf.sdf |
7SDB_IHP | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | MKKNHHHHHHLVPRGSKLASSIVCDSTIENPCIVQDSKTQFSPVIRYREVASIADVYGGNITGINKFHLSGSEQPSEKGWEAIAESISRKMGAETKKVIVLDLRQESHGYLNGRAITLVSVYNWINLGKSNSQSTLDQENWLTGLRSRKIVNGVLTVPQYVAKQYSQGKSMVVSTVKNEEYYVYKKGFDYYRIFISDHRAPLDSEVDALVALIKNNPEDTWYHVHSRGGKGRTTTVFAMFDMLKNADKVSFEEIIARQASIPPFYNLMVTNREIPELTPYYEQRLQFLIHFYEFARQSLMGYSGTWSEWKKLNI | posex_set/posex_self_docking_set/7SDB_IHP/7SDB_IHP_protein.pdb | posex_set/posex_self_docking_set/7SDB_IHP/7SDB_IHP_ligand_start_conf.sdf |
8JMZ_UKI | Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1 | GPAGVSEYELPEDPRWELPRDRLVLGKPLGEGCFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYSYNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE | posex_set/posex_self_docking_set/8JMZ_UKI/8JMZ_UKI_protein.pdb | posex_set/posex_self_docking_set/8JMZ_UKI/8JMZ_UKI_ligand_start_conf.sdf |
7SEA_8XF | Nc1cc(C(F)(F)F)ncn1 | SNAGKNVMVEPHRHEGVFICRGKEDALVTKNLVPGESVYGEKRVSISEGDDKIEYRAWNPFRSKLAAAILGGVDQIHIKPGAKVLYLGAASGTTVSHVSDIVGPDGLVYAVEFSHRSGRDLINLAKKRTNIIPVIEDARHPHKYRMLIAMVDVIFADVAQPDQTRIVALNAHTFLRNGGHFVISIKANCIDSTASAEAVFASEVKKMQQENMKPQEQLTLEPYERDHAVVVGVYRPPPKVKN | posex_set/posex_self_docking_set/7SEA_8XF/7SEA_8XF_protein.pdb | posex_set/posex_self_docking_set/7SEA_8XF/7SEA_8XF_ligand_start_conf.sdf |
8CIW_ZKK | C[C@@H](CC(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O | MLPITAADDVQGLLLQLRGLLEQAISALASRCTKGRQLDAELLDLMQVPTFELAWASAELLAAERSLQAIDAGTSSVDRRLILVFAVEAITLVHSRLEAIYAELDLADGTLHAIAADQKLRALRRSVLSSTALHDSARLMVERPEQIGQVAMGDELSMIEDQFRRFAADTVAPLAEHIHREDLIIPDSLLAALRDMGVFGLSIPERYGGSAPDDQEDPLTMIVVTEALSQASLAAAGSLITRPEILSRALLSGGTESQKQHWLARLAVGDPLCAIAITEPDYGSDVAGLTLRGTPCEGGWRLNGAKTWCTFAGKAGVLMVVTRTNPDKSLGHRGLSLLLAEKPSYDGHEFDFRQPGGGSLTGRAIPTIGYRGMHSFDLSFEDFFVPDGNVIGEAQGLGKGFYHTMAGMTGGRMQTAGRASGVMRAALLAGLRYATERKVFGSPLLDYPLTGAKLTKMAARYVASRYLTYSVGRMLAQGEGRMEASLVKLFACRSAELVTRESLQIHGGMGYAEEVAVSRYFVDARVLSIFEGAEETLALKVIGRSLLEAALKAEA | posex_set/posex_self_docking_set/8CIW_ZKK/8CIW_ZKK_protein.pdb | posex_set/posex_self_docking_set/8CIW_ZKK/8CIW_ZKK_ligand_start_conf.sdf |
5SCC_FBP | O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O | GSMEGPAGYLRRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS | posex_set/posex_self_docking_set/5SCC_FBP/5SCC_FBP_protein.pdb | posex_set/posex_self_docking_set/5SCC_FBP/5SCC_FBP_ligand_start_conf.sdf |
8D6M_9SL | NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23N=C(N)N[C@@H]13 | MALTFHTALYFTIVGLSFAASDARHVQWCTISHLEQKKCNDLVGSCNVPDITLACVYRSSTENCMAAIKDGQADAMFLDSGDVYKASLDHYNLKPIIAEPYSLHRELTKCLKHRQESLGGDKMVKGRYIPQCDEKGNYHPVQCHASTGYCWCVNANGEKIEGTNTTPVQTPPTCPSQVLTKCLKERQEALGGKRIAIGRYIPQCDEQGNYRPMQCHGSTGYCWCVNAIGEKIEGTNTPPGNTQPTCQSHDWDTCHYAVAVVKNSSTFQFGQLKGKRSCHSGLSKTDGWNAPVNVFVEKKLLPWDGLAKGSIERAVSKFFSASCIPGATETNLCKQCIGEEEKKCKSSHDEPYYGDHGAFRCLQEDKGDVAFLKNTALPDEHSGVYELLCPDNTRKPLNKYKECNLGKVPADAVVTRKAGDKTKDINDFLLEAQKKKCKLFGSPHGKDLMFDDSTTHLAPLPSEIDAFFFLGVKWYNAMKALTEDVKLPSKNKVRWCTINKPEMMKCKDWAAVSGGAIACTEASCPEHCVKQILKGEADAVTLDVQYMYMALMCGLLPAVEEYPNKDDFHPCQIPGSTIKDFGTKRAVALVKKSNKDIKWNNLKGKKSCHTHVGDIPGWVIPAGLISNQNDNIDIESFFGESCAPGSDTNSKLCKLCIGDPENPKASTRCSLSDKEAYYGNEGAFRCLVEKGDVAFVPHTVVFANTDGKNPAEWAKDLKSEDFEILCLDGSRAPVTNYRGCNLSGLPPRAIVTREESVSDVVRILINQQSLYGRNGFEKDMFQMFSSAKGQNLLFNDETQCLIEFDRQPKDIMEDYFGVRYYTAVYSASRSAVPSELIPACTFKHCSNSLEVLFQ | posex_set/posex_self_docking_set/8D6M_9SL/8D6M_9SL_protein.pdb | posex_set/posex_self_docking_set/8D6M_9SL/8D6M_9SL_ligand_start_conf.sdf |
7RQ0_6I2 | Cc1ccc2oc(C#Cc3cccc(CNCCN4CCN(Cc5cccc(C#Cc6oc7ccc(C)cc7c6CC(=O)O)c5)CC4)c3)c(CC(=O)O)c2c1 | MHGEVDSSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIETKE | posex_set/posex_self_docking_set/7RQ0_6I2/7RQ0_6I2_protein.pdb | posex_set/posex_self_docking_set/7RQ0_6I2/7RQ0_6I2_ligand_start_conf.sdf |
7N4W_P4V | COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2 | MVARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLYQDHCQSLIMELDRSITDAKMMIRFTWNSYISWGLNHPARHRAIRQLAVSEKLTKETKQRIEDMFPELRDILHRSVLMVFMSDEYSAFGKGLFYALAETTMDFAARDPARAGEYIALGFEAMWRALTREEQ | posex_set/posex_self_docking_set/7N4W_P4V/7N4W_P4V_protein.pdb | posex_set/posex_self_docking_set/7N4W_P4V/7N4W_P4V_ligand_start_conf.sdf |
8R5T_Y4E | SC[C@H]1SC[C@@H]2Nc3ccccc3N21 | GSGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR | posex_set/posex_self_docking_set/8R5T_Y4E/8R5T_Y4E_protein.pdb | posex_set/posex_self_docking_set/8R5T_Y4E/8R5T_Y4E_ligand_start_conf.sdf |
8G4A_YL8 | FC(F)(F)c1cc(-c2nn[nH]n2)cc(C(F)(F)F)c1 | GAMDNVCQPTEFISRHNIEGIFTFVDHRCVATVGYQPQELLGKNIVEFCHPEDQQLLRDSFQQVVKLKGQVLSVMFRFRSKNQEWLWMRTSSFTFQNPYSDEIEYIICTNTNVKNSSQE | posex_set/posex_self_docking_set/8G4A_YL8/8G4A_YL8_protein.pdb | posex_set/posex_self_docking_set/8G4A_YL8/8G4A_YL8_ligand_start_conf.sdf |
7S95_ADE | Nc1ncnc2[nH]cnc12 | HMPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAE | posex_set/posex_self_docking_set/7S95_ADE/7S95_ADE_protein.pdb | posex_set/posex_self_docking_set/7S95_ADE/7S95_ADE_ligand_start_conf.sdf |
8SZ6_XII | C[C@](O)(CC(=O)O)CC(O)O | MSLDSRLPAFRNLSPAARLDHIGQLLGLSHDDVSLLANAGALPMDIANGMIENVIGTFELPYAVASNFQINGRDVLVPLVVEEPSIVAAASYMAKLARANGGFTTSSSAPLMHAQVQIVGIQDPLNARLSLLRRKDEIIELANRKDQLLNSLGGGCRDIEVHTFADTPRGPMLVAHLIVDVRDAMGANTVNTMAEAVAPLMEAITGGQVRLRILSNLADLRLARAQVRITPQQLETAEFSGEAVIEGILDAYAFAAVDPYRAATHNKGIMNGIDPLIVATGNDWRAVEAGAHAYACRSGHYGSLTTWEKDNNGHLVGTLEMPMPVGLVGGATKTHPLAQLSLRILGVKTAQALAEIAVAVGLAQNLGAMRALATEGIQRGHMALHARNIAVVAGARGDEVDWVARQLVEYHDVRADRAVALLKQKRGQ | posex_set/posex_self_docking_set/8SZ6_XII/8SZ6_XII_protein.pdb | posex_set/posex_self_docking_set/8SZ6_XII/8SZ6_XII_ligand_start_conf.sdf |
7P42_5I8 | Cc1cc(C)nc(N2Cc3ccccc3C2=N)n1 | GSISTAVIDAINSGATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVFFRFLCIYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVFHTGQCQLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAIQ | posex_set/posex_self_docking_set/7P42_5I8/7P42_5I8_protein.pdb | posex_set/posex_self_docking_set/7P42_5I8/7P42_5I8_ligand_start_conf.sdf |
7TXK_LW8 | C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O | SHMEKENLIIAGKIGPEPEILANMYKLLIEENTSMTATVKPNFGTTSFLYEALKKGDIDIYPEFTGTVTESLLQPSPKVSHEPEQVYQVARDGIAKQDHLAYLKPMSYQNTYAVAVPKKIAQEYGLKTISDLKKVEGQLKAGFTLEFNDREDGNKGLQSMYGLNLNVATMQPALRYQAIHSGDIQITDAYSTDAELERYDLQVLEDDKQLFPPYQGAPLMKEALLKKHPELERVLNTLAGKITESQMSQLNYQVGVEGKSAKQVAKEFLQEQVC | posex_set/posex_self_docking_set/7TXK_LW8/7TXK_LW8_protein.pdb | posex_set/posex_self_docking_set/7TXK_LW8/7TXK_LW8_ligand_start_conf.sdf |
7X4C_TLA | O=C(O)[C@H](O)[C@@H](O)C(=O)O | MSKFSESTLSGWTKPASVTEEDRIENTISMIKSAIKNDNNFDNLVYEVFVQGSYGNNTNVRTNSDIDVNIMLTSTFYSKYPEGKTNSDYGFTDGTITYNEYKNLILTALTNKFGTGNVTVGNKSIKITSNSYRVEADCIPSLLYRNYEYENSSSPNNYIEGIKYFASDNTSVVNYPKVHINNGIEKNNQTHKNYKRLVRVIKRLRNKMTAENHFTNENITSFLIECLIWNVPNNYINDYDTWDETIKQTLIFIKSSINDNSYKNWTEVSGMFYLFHNNRKWTSDDVSSFVNSLWSFMEYLEHHHHHH | posex_set/posex_self_docking_set/7X4C_TLA/7X4C_TLA_protein.pdb | posex_set/posex_self_docking_set/7X4C_TLA/7X4C_TLA_ligand_start_conf.sdf |
8B2C_OVU | O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H]2O[C@@H]21 | MKTVTVKNLIIGEGMPKIIVSLMGRDINSVKAEALAYREATFDILEWRVDHFMDIASTQSVLTAARVIRDAMPDIPLLFTFRSAKEGGEQTITTQHYLTLNRAAIDSGLVDMIDLELFTGDADVKATVDYAHAHNVYVVMSNHDFHQTPSAEEMVLRLRKMQALGADIPKIAVMPQSKHDVLTLLTATLEMQQHYADRPVITMSMAKEGVISRLAGEVFGSAATFGAVKQASAPGQIAVNDLRSVLMILHNA | posex_set/posex_self_docking_set/8B2C_OVU/8B2C_OVU_protein.pdb | posex_set/posex_self_docking_set/8B2C_OVU/8B2C_OVU_ligand_start_conf.sdf |
7ZEH_IPQ | Nc1nc(O)c2c(n1)[nH]c[n+]2Cc1ccc(F)c(F)c1 | RSMAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP | posex_set/posex_self_docking_set/7ZEH_IPQ/7ZEH_IPQ_protein.pdb | posex_set/posex_self_docking_set/7ZEH_IPQ/7ZEH_IPQ_ligand_start_conf.sdf |
8E9O_MAE | O=C(O)/C=C\C(=O)O | MAHHHHHHVGTFENITAAPADPILGLADLFRADERPGKINLGIGVYFDETGKIPVLTSVKKAEQYLLENETTKYYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSNDALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLRLREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL | posex_set/posex_self_docking_set/8E9O_MAE/8E9O_MAE_protein.pdb | posex_set/posex_self_docking_set/8E9O_MAE/8E9O_MAE_ligand_start_conf.sdf |
7U0U_FK5 | C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | MSGSHHHHHHHHGGENLYFQGSTPHPYWLPNFMDVFTWSLPFVGEKITDMLIAILNTCGGGSSGGSTSGGSSGGGMEQPSEPNNAAMYDARRRRASVGTSQLLDNIVSASNFDRDEVDRLRKRFMKLDKDSSGTIDRDEFLSLPQVSSNPLATRMIAIFDEDGGGDVDFQEFVSGLSAFSSKGNKEEKLRFAFKVYDIDRDGYISNGELFIVLKMMVGNNLKDVQLQQIVDKTIMEADKDRDGKISFEEFTEMVENTDVSLSMTLSMF|MGSSHHHHHHSSGLVPRGSHMGVTKELKSPGNGVDFPKKGDFVTIHYTGRLTDGSKFDSSVDRNEPFQTQIGTGRVIKGWDEGVPQMSLGEKAVLTITPDYGYGARGFPGVIPGNSTLIFEVELLGINNKRA | posex_set/posex_self_docking_set/7U0U_FK5/7U0U_FK5_protein.pdb | posex_set/posex_self_docking_set/7U0U_FK5/7U0U_FK5_ligand_start_conf.sdf |
7R9N_F97 | CC(C)n1ncc2cnc(Nc3cc([C@@H]4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21 | GSDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNGNS | posex_set/posex_self_docking_set/7R9N_F97/7R9N_F97_protein.pdb | posex_set/posex_self_docking_set/7R9N_F97/7R9N_F97_ligand_start_conf.sdf |
8X0I_IDC | OC[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)c2nccn21 | SANNPWTGFQIFLSPYYANEVAAAAKQITDPTLSSKAASVANIPTFTWLDSVAKIPDLGTYLASASALGKSTGTKQLVQIVIYDLPDRDCAAKASNGEFSIANNGQANYENYIDQIVAQIQQFPDVRVVAVIEPDSLANLVTNLNVQKCANAKTTYLASVNYALTNLAKVGVYMYMDAGHAGWLGWPANLSPAAQLFTQVWQNAGKSPFIKGLATNVANYNALQAASPDPITQGNPNYDEIHYINALAPLLQQAGWDATFIVDQGRSGVQNIRQQWGDWCNIKGAGFGTRPTTNTGSQFIDSIVWVKPGGESDGTSNSSSPRYDSTCSLPDAAQPAPEAGTWFQAYFQTLVSAANPPL | posex_set/posex_self_docking_set/8X0I_IDC/8X0I_IDC_protein.pdb | posex_set/posex_self_docking_set/8X0I_IDC/8X0I_IDC_ligand_start_conf.sdf |
7TXH_GNP | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GPMATSAVPSDNLPTYKLVVVGDGGVGKSALTIQFFQKIFVPDYDPTIEDSYLKHTEIDNQWAILDVLDTAGREEFSAMREQYMRTGDGFLIVYSVTDKASFEHVDRFHQLILRVKDRESFPMILVANKVDLMHLRKITREQGKEMATKHNIPYIETSAKDPPLNVDKAFHDLVRVIRQQ|GPGTRKKSSNAEVIKELNKCREENSMRLDLSKRSIHILPSSIKELTQLTELYLYSNKLQSLPAEVGCLVNLMTLALSENSLTSLPDSLDNLKKLRILDLRHNKLREIPSVVYRLDSLTTLYLRFNRITTVEKDIKNLSKLSMLSIRENKIKQLPAEIGELCNLITLDVAHNQLEHLPKEIGNCTQITNLDLQHNELLDLPDTIGNLSSLSRLGLRYNRLSAIPRSLAKCSALEELNLENNNISTLPESLLSSLVKLNSLTLARNCFQLYPVGGPSQFSTIYSLNMEHNRINKIPFGIFSRAKVLSKLNMKDNQLTSLPLDFGTWTSMVELNLATNQLTKIPEDVSGLVSLEVLILSNNLLKKLPHGLGNLRKLRELDLEENKLESLPNEIAYLKDLQKLVLTNNQLTTLPRGIGHLTNLTHLGLGENLLTHLPEEIGTLENLEELYLNDNPNLHSLPFELALCSKLSIMSIENCPLSHLPPQIVAGGPSFIIQFLKMQGPYRAMV|SNALNLDSIIGRLLEVQGSRPGKNVQLTENEIRGLCLKSREIFLSQPILLELEAPLKICGDIHGQYYDLLRLFEYGGFPPESNYLFLGDYVDRGKQSLETICLLLAYKIKYPENFFLLRGNHECASINRIYGFYDECKRRYNIKLWKTFTDCFNCLPIAAIVDEKIFCCHGGLSPDLQSMEQIRRIMRPTDVPDQGLLCDLLWSDPDKDVQGWGENDRGVSFTFGAEVVAKFLHKHDLDLICRAHQVVEDGYEFFAKRQLVTLFSAPNYCGEFDNAGAMMSVDETLMCSFQILKPAD | posex_set/posex_self_docking_set/7TXH_GNP/7TXH_GNP_protein.pdb | posex_set/posex_self_docking_set/7TXH_GNP/7TXH_GNP_ligand_start_conf.sdf |
9BOH_A1AQW | Cc1ncc(COP(=O)(O)O)c(/C=N/CC(=O)O)c1O | KRDEALFELIALEEKRQREGLELIASENFVSKQVREAVGSVLTNKYAEGYPGARYYGGCEVIDRVESLAIERAKALFGAAWANVQPHSGSQANMAVYMALMEPGDTLMGMDLAAGGHLTHGSRVNFSGKLYKVVSYGVRPDTELIDLEEVRRLALEHRPKVIVAGASAYPRFWDFKAFREIADEVGAYLVVDMAHFAGLVAAGLHPNPLPYAHVVTSTTHKTLRGPRGGLILSNDPELGKRIDKLIFPGIQGGPLEHVIAGKAVAFFEALQPEFKEYSRLVVENAKRLAEELARRGYRIVTGGTDNHLFLVDLRPKGLTGKEAEERLDAVGITVNKNAIPFDPKPPRVTSGIRIGTPAITTRGFTPEEMPLVAELIDRALLEGPSEALREEVRRLALAHPMP | posex_set/posex_self_docking_set/9BOH_A1AQW/9BOH_A1AQW_protein.pdb | posex_set/posex_self_docking_set/9BOH_A1AQW/9BOH_A1AQW_ligand_start_conf.sdf |
7G04_WXZ | O=C(O)[C@@H]1CCCc2ccc(-c3ccc(Cl)cc3)cc21 | GSHMATVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCDGKNLTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQEWDGKESTITRKLKDGKLVVECVMNNVTCTRIYEKVE | posex_set/posex_self_docking_set/7G04_WXZ/7G04_WXZ_protein.pdb | posex_set/posex_self_docking_set/7G04_WXZ/7G04_WXZ_ligand_start_conf.sdf |
7R3L_I1Q | Cc1ccc2c(c1)sc1nncn12 | SMDMKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK | posex_set/posex_self_docking_set/7R3L_I1Q/7R3L_I1Q_protein.pdb | posex_set/posex_self_docking_set/7R3L_I1Q/7R3L_I1Q_ligand_start_conf.sdf |
7USG_O6O | O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)cccc12 | GPMEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | posex_set/posex_self_docking_set/7USG_O6O/7USG_O6O_protein.pdb | posex_set/posex_self_docking_set/7USG_O6O/7USG_O6O_ligand_start_conf.sdf |
7VYJ_CA0 | NC(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | MLVLGLNGNFSAADTDVVPQLGEVFFHDSAASLIRDGELVAAVEEERLNRIKKTTKFPLNAVRECLALAGARPEDVDAVGYYFPENHIDTVLNHLYTEYPRAPLRYSRELIRQRLKEGLGWDLPDEKLVYVPHHEAHAYSSYLHSGMDSALVLVLDGRGELHSGTVYRAEGTRLEKLADYPVPKSLGGLYLNATYLLGYGFGDEYKVMGLAPWGNPETYRDTFAKLYTLQDNGEYELHGNIMVPNLVSPLFYAEGFRPRRKGEPFTQAHRDFAAALQETVEKIVLHILEYWAKTSGHSRLCFGGGVAHNSSLNGLILKSGLFDEVFVHPASHDAGAGEGAAYAAAASLGTLERPGKRLLSASLGPALGGREQIRARLADWAPLIDVEFPDDAVETAAGLLAEGQVLGWAYGRSEFGPRALGHRSIVADARPEENRTRINAMVKKREGFRPFAPVVTAEAARDYFDLSGADGNHEFMSFVVPVLPERRTELGAVTHVDGTARVQVVSAESGERFHRLVRRFGELTGTPVLLNTSFNNNAEPIVQSLDDVVTSFLTTDLDVLVVEDCLVRGKASPDLGVLVPRFRPVTRLVERRTAGPDASAGAKTHEIHLDYDGGPSAKVSPELYELLGAVDGTTTLGDLAKTVGGLSDALATEVFALWEQRFLTLAPAGDIGPLADDGTRGH | posex_set/posex_self_docking_set/7VYJ_CA0/7VYJ_CA0_protein.pdb | posex_set/posex_self_docking_set/7VYJ_CA0/7VYJ_CA0_ligand_start_conf.sdf |
7R1M_BTB | OCCN(CCO)C(CO)(CO)CO | MELFSSDSEFTKIDSEAKPASTLPAFGFAFNASAPQFASLFTPLLLPSVSPNPNITVPVINDTVSVGDGIRILRAGIYQISYTLTISLDNVPTAPEAGRFFLSLNTPANIIPGSGTAVRSNVIGTGEVDVSSGVILINLNPGDLIQIVPVELIGTVDIRAAALTVAQISRPHHHHHH | posex_set/posex_self_docking_set/7R1M_BTB/7R1M_BTB_protein.pdb | posex_set/posex_self_docking_set/7R1M_BTB/7R1M_BTB_ligand_start_conf.sdf |
7PLJ_3PO | O=P(O)(O)OP(=O)(O)OP(=O)(O)O | MDIDNYRVKPGKRVKLSDWATNDDAGLSKEEGQAQTAKLAGELAEWQERLYAEGKQSLLLILQARDAAGKDGAVKKVIGAFNPAGVQITSFKQPSAEELSHDFLWRIHQKAPAKGYVGVFNRSQYEDVLVTRVYDMIDDKTAKRRLEHIRHFEELLTDNATRIVKVYLHISPEEQKERLQARLDNPGKHWKFNPGDLKDRSNWDKFNDVYEDALTTSTDDAPWYVVPADRKWYRDLVLSHILLGALKDMNPQFPAIDYDPSKVVIH | posex_set/posex_self_docking_set/7PLJ_3PO/7PLJ_3PO_protein.pdb | posex_set/posex_self_docking_set/7PLJ_3PO/7PLJ_3PO_ligand_start_conf.sdf |
8Q6Y_HPA | O=c1[nH]cnc2nc[nH]c12 | MTTHAEPILDFPFTWDGTHLPAQIGELAPVVKVRTIAGAEAWLVSSYELVKQVLEDDRFSLKNTSDPGVPRQYALTIPPEVVNNMGNITGAGLRKAVMKAINPKAPGLQEWMEEHAAELVERMLKHGAPVDIRSMFTDPFSEAMHCQILGIPHEAAPLLSESLPIAFMNSPREIPAARLNWDRDIAYMTARLDDTEQGLIGDLAKLRGTEGYEHVSDEMFATVGVTLFGAGVISTAGFLAMALVTLLTHPEEADHLADHPELMPQAVDELLRINLSIGDGLPRLAMEDMTLGEVEVKKGELVLVLPEGANFDPSVFPDPHRLDFTRANSSAHFSFGGGSHYCPATALGKKHAEIGLRAVLAAMPRLRLAVPVEQLVWRTGFMKRLPERLPVMWGSGLVPRGSHHHHHHHH | posex_set/posex_self_docking_set/8Q6Y_HPA/8Q6Y_HPA_protein.pdb | posex_set/posex_self_docking_set/8Q6Y_HPA/8Q6Y_HPA_ligand_start_conf.sdf |
7MCJ_FD7 | CCNC(=N)NC(=O)Nc1c(CC)cccc1CC | MAHHHHHHMTELRPFYEESQSIYDVSDEFFSLFLDPTMAYTCAYFEREDMTLEEAQNAKFDLALDKLHLEPGMTLLDIGCGWGGGLQRAIENYDVNVIGITLSRNQFEYSKAKLAKIPTERSVQVRLQGWDEFTDKVDRIVSIGAFEAFKMERYAAFFERSYDILPDDGRMLLHTILTYTQKQMHEMGVKVTMSDVRFMKFIGEEIFPGGQLPAQEDIFKFAQAADFSVEKVQLLQQHYARTLNIWAANLEANKDRAIALQSEEIYNKYMHYLTGCEHFFRKGISNVGQFTLTK | posex_set/posex_self_docking_set/7MCJ_FD7/7MCJ_FD7_protein.pdb | posex_set/posex_self_docking_set/7MCJ_FD7/7MCJ_FD7_ligand_start_conf.sdf |
7VNX_GMP | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | ENLYFQGMTFEHIISSKRLEGFLRHLAEEGVGGVEPLAKGTTSLVFTGVLGGRKVVIKLQRPDSPRSNFEKEAELTKIASTFGVTPPIIGLGEFEGLPYLIREFAEGEPILFADVEKEHLFRIVEKTALLDRLGIDHGQIQGGKHIIIGEDVYLIDFEKAGFRKPNNLTSAMAMIFIGENAISKRVREKFGLDEKFREEMKDALRHYKRTGSLSRLLSLLSGL | posex_set/posex_self_docking_set/7VNX_GMP/7VNX_GMP_protein.pdb | posex_set/posex_self_docking_set/7VNX_GMP/7VNX_GMP_ligand_start_conf.sdf |
7SCW_GSP | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1 | GSMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEKMSKDGKKKKKKSKTKCVIM|QQNEDTCIIRISVEDNNGNMYKSIMLTSQDKTPAVIQRAMLKHNLDSDPAEEYELVQVISEDKELVIPDSANVFYAMNSQVNFDFILRKKNSM | posex_set/posex_self_docking_set/7SCW_GSP/7SCW_GSP_protein.pdb | posex_set/posex_self_docking_set/7SCW_GSP/7SCW_GSP_ligand_start_conf.sdf |
7P5L_MLT | O=C(O)C[C@@H](O)C(=O)O | MTLVPDLTATDLARHRWLTDNSWTRPTWTVAELEAAKAGRTISVVLPALNEEETVGGVVETIRPLLGGLVDELIVLDSGSTDDTEIRAMAAGARVISREVALPEVAPQPGKGEVLWRSLAATTGDIIVFIDSDLIDPDPMFVPKLVGPLLLSEGVHLVKGFYRRPLKTSGSEDAHGGGRVTELVARPLLAALRPELTCVLQPLGGEYAGTRELLMSVPFAPGYGVEIGLLVDTYDRLGLDAIAQVNLGVRAHRNRPLTDLAAMSRQVIATLFSRCGVPDSGVGLTQFFADGDGFSPRTSEVSLVDRPPMNTLRGKLAAALEHHHHHH | posex_set/posex_self_docking_set/7P5L_MLT/7P5L_MLT_protein.pdb | posex_set/posex_self_docking_set/7P5L_MLT/7P5L_MLT_ligand_start_conf.sdf |
8U19_3DM | COc1cccc(OC)c1O | GAMTTKHTTAGDTQEWLATVTVEQLENDPYPIFERLRREAPVAWIPAAHAWVASTWEACRTIADDATNFRGGTSPMHERVLGTDHILGAEGETHQDLRAAVDPPLKPRAFRPLLEEQVRPTVRRYLEAIRGQGKAELMADYFEPISVRCVGDVIGLTDVDSDTLRRWFHALARGIANTAMDAEGRFTNPGGFAPADEAGAEIREVLEPLVAKLSAEPDGSALSHYLHHGRPHGDPRTLEQLLPSLKVIILGGLQEPGHQCAATFLGLTTRPEQLKRVTEDATLLPRALTEGLRWMSPVFSASSRLPLREITMGEATMRPGQTVWLSYGSANRDEAVFDRPDVFDLDRATHPHLAFGTGRHLCSGSAYAPQVARIALEELFTAFPSIRLDPAHEVPVWGWLFRGPQRLDVLWD | posex_set/posex_self_docking_set/8U19_3DM/8U19_3DM_protein.pdb | posex_set/posex_self_docking_set/8U19_3DM/8U19_3DM_ligand_start_conf.sdf |
8PFL_YH8 | CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C | GPNEGEEDDDKDFLWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEEARDNVAVMATGYGKSLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSAQSANVLTDIKLGKYRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHCISEWGHDFRDSFRKLGSLKTALPMVPIVALTATASSSIREDIVRCLNLRNPQITCTGFDRPNLYLEVRRKTGNILQDLQPFLVKTSSHWEFEGPTIIYCPSRKMTQQVTGELAKLNLSCGTYHAGMSFSTAKDIHHRFVRDEIQCVIATIAFGMGINKADIRQVIHYGAPKDMESYYQEIGRAGRDGLQSSCHVLWAPADINLNRHLLTEIRNAKFRLYKLKMMAKMEKYLHSSRCRRQIILSHFEDKQVQKASLGIMGTEKCCDNCRSALDH | posex_set/posex_self_docking_set/8PFL_YH8/8PFL_YH8_protein.pdb | posex_set/posex_self_docking_set/8PFL_YH8/8PFL_YH8_ligand_start_conf.sdf |
7PRI_7TI | Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O | NGSEWSYTNILTGPETWHEHYKNMCSGYYQSPIDLKTDISTLDLKLKTVIIYRNTSSTETTTIQNNGHSAEVKFPRNTWFISFDGILDYKYEIIQMHFHWGNTDDRGSEHTIDGFRFPLEGHIVSFRRQMYSSPSEAIGRPGGLAVLGIMHQIVESIKYEQTAFKAYNNFSGVLNSQFVPPNNSTIDDINLALLLSLLNPSRYFRYLGSLTTPPCTENVLWTVFIDPVLITREQINLFRNLPYGSNEKQTRMGDNFRPIQLLNPIDTLASRTLYRATARG | posex_set/posex_self_docking_set/7PRI_7TI/7PRI_7TI_protein.pdb | posex_set/posex_self_docking_set/7PRI_7TI/7PRI_7TI_ligand_start_conf.sdf |
8A91_LC9 | NCc1c[nH]c2ccccc12 | GSLKVYNSIFDQAYEIDPIPYFNFLRKHDPVHYEESIDAYFVSKYKDVKYILKNNDIFNTKTLAKRAEPVMKDRVLAQMSGQEHKSKKKAILKGMTGKYLENLMPILEKRTNDIINKHIEKKEIDIVNDFGKVFAVQSSMDLLGINLENYEKIREWHNGIAKFITSFNLNDEEIKYSLECSDKLENYLMPLIKDRKKSTKDDLISILLEYKNDENSISDTEILALSLNVLLAATEPVDKTLAYLFYNLLKNPEQFESVKNNPKLIKNAIIETLRYNSPVQLIPRQVSKPFIFNNTELQAGDTVICMIGSANRDPEAYSNPDEFNIHRSSDNKSPFTSHSQNLSFGTGVHTCVGASFSLIQLEMVAILLLKRLKNIKLKTMEITEHGIYTRGPKSMVISFD | posex_set/posex_self_docking_set/8A91_LC9/8A91_LC9_protein.pdb | posex_set/posex_self_docking_set/8A91_LC9/8A91_LC9_ligand_start_conf.sdf |
7FD0_3IU | CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)[nH]2)COc2ccc(C#CC3CCOCC3)cc21 | GASMQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE | posex_set/posex_self_docking_set/7FD0_3IU/7FD0_3IU_protein.pdb | posex_set/posex_self_docking_set/7FD0_3IU/7FD0_3IU_ligand_start_conf.sdf |
6ZK5_IMH | O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | MGSSHHHHHHSQDPNSKIIIDTDPGIDDSVAILMAFQMPGVQVLGLTTIFGNCTTEHATRNALILCEKASHLEVPVAEGSHEPLKGGKPHVADFVHGPDGLGNVDLPDPTIKKVEESATDFLVDKVSRFPGEVSVLALGPLTNIALAIKKDPSFVKNVKKIVVLGGAFFAAGNATPSAEANIHSDPEAADMVFTSGADIYVVGLNITTQVSFTDKDLLELRNSQGKYAQFLCDVCKFYLDWHTESYGAPVIFLHDPVSFAALVRPELFTFKKGVVRVETQGICVGHTSMDMLLKKWNSENPWTGYSPISVAWTVDVPKVVAFVKELVTKP | posex_set/posex_self_docking_set/6ZK5_IMH/6ZK5_IMH_protein.pdb | posex_set/posex_self_docking_set/6ZK5_IMH/6ZK5_IMH_ligand_start_conf.sdf |
8IZC_S93 | CC(C)(C)NC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1 | MVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK | posex_set/posex_self_docking_set/8IZC_S93/8IZC_S93_protein.pdb | posex_set/posex_self_docking_set/8IZC_S93/8IZC_S93_ligand_start_conf.sdf |
7SI4_9JL | Cc1cc(CN(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12 | DAVSIESGTNTERPDTPTNTPNAPGRKSWGKGKWKSKKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR | posex_set/posex_self_docking_set/7SI4_9JL/7SI4_9JL_protein.pdb | posex_set/posex_self_docking_set/7SI4_9JL/7SI4_9JL_ligand_start_conf.sdf |
8J5E_TQR | Nc1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | STSDRLKAVEQNLYDVGPRDSGGREGPGHYIAISGNTAAGKTTLIETLAGSLRAAGADAVGVSERVFHHRYLKLMFSASADFAFPIQLSFMLERHLLLLDNLVRRGRTMVMERSHLDDAMFVREHVASGAITAAQQRAYTEVSGELNARIPNPDLIVLMNPEPELSLERLARAEAEGSRPREFPSDAAKRAWVHRWYDLYQELHDDYRRRAVDGDLRGTELLELDAAASPEEKIATVTARARSLVVG | posex_set/posex_self_docking_set/8J5E_TQR/8J5E_TQR_protein.pdb | posex_set/posex_self_docking_set/8J5E_TQR/8J5E_TQR_ligand_start_conf.sdf |
7F06_0TL | Nc1ncnc2c1ncn2[C@]1(CO)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | MGSSHHHHHHSSGLVPRGSHMTLTHTITIGDVRRELPIVRVADDARIAFLKLYGDVELTVACARALAGRMPADVDVIVGPETGGILLAHELAEHSGRPYVIARKKLRPNMVKPLRVPVQSIGTPGQQELFLGEDDAALIKGRRVAVVDEVISSGGTLKALHELVAAAGGTVQQVLTVATEGERRPDVESLLHLPVYTD | posex_set/posex_self_docking_set/7F06_0TL/7F06_0TL_protein.pdb | posex_set/posex_self_docking_set/7F06_0TL/7F06_0TL_ligand_start_conf.sdf |
7QLU_PG5 | COCCOCCOCCOC | MSSPLKNALVTAMLAGGALSSPTKQHVGIPVNASPEVGPGKYSFKQVRNPNYKFNGPLSVKKTYLKYGVPIPAWLEDAVQNSTSGLAERSTGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | posex_set/posex_self_docking_set/7QLU_PG5/7QLU_PG5_protein.pdb | posex_set/posex_self_docking_set/7QLU_PG5/7QLU_PG5_ligand_start_conf.sdf |
8V4A_YAR | CCSCC/C(=N\C=C1\C(COP(=O)(O)O)=CNC(C)=C1O)C(=O)O | MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE | posex_set/posex_self_docking_set/8V4A_YAR/8V4A_YAR_protein.pdb | posex_set/posex_self_docking_set/8V4A_YAR/8V4A_YAR_ligand_start_conf.sdf |
8TNB_IQM | CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1 | SDAQEILSRLNSVLEAAWKTILNLASATDAAEKAYKEGREEDLATYLDQAASYQSQVDQYAVETVRLLAELKKVFPDEEADRALQIAEKLLKTVQEASKTLDTAVAAAANGDEETFAKAFNQFVSLGNQADTLFTQLQRTLTNLNKK | posex_set/posex_self_docking_set/8TNB_IQM/8TNB_IQM_protein.pdb | posex_set/posex_self_docking_set/8TNB_IQM/8TNB_IQM_ligand_start_conf.sdf |
7TSG_KL0 | Cc1cc(N)nc(CCCN(C)C)c1 | APASLLPPAPEHSPPSSPLTQPPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW | posex_set/posex_self_docking_set/7TSG_KL0/7TSG_KL0_protein.pdb | posex_set/posex_self_docking_set/7TSG_KL0/7TSG_KL0_ligand_start_conf.sdf |
7MLP_ZJ4 | Cc1cccc(C)c1-c1ccc(C(=O)O)s1 | MIFPKQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPPSSQF | posex_set/posex_self_docking_set/7MLP_ZJ4/7MLP_ZJ4_protein.pdb | posex_set/posex_self_docking_set/7MLP_ZJ4/7MLP_ZJ4_ligand_start_conf.sdf |
7VWS_83B | CC(C)=CCC[C@H](C)CCO[P@](=O)(O)OP(=O)(O)O | MKHHHHHHHHGGLVPRGSHGGSTIVQELDQAGITDSGLRADYITVSRLFREIGRGRYLGRYMFPAAKRPYFDAFITFVAYVDNLTDDIKHSVEVRARRLDEWERTYLAVAKGDAPSADRPLSRSEQTDAAVARALVHTLRTWDLPYLRVPEFVDGNRKALTTYEYANDEALDEFLETVTLLPAVWINQIFEPRSAEAEELCRHTITAFQLLDFIWDLREDLDLGRLYLPMEHLDRFGVTRADLDRQIGSGHLTDDVRELLRFEIGRAKKHLDAGRGWPQSLHPTSRTFMEADIQLHDSMFPQLTKNGYAFFKTAKAGLGLTSGLMIARTASAIARARKINQQAIRGGYRVRAPFQDGVTE | posex_set/posex_self_docking_set/7VWS_83B/7VWS_83B_protein.pdb | posex_set/posex_self_docking_set/7VWS_83B/7VWS_83B_ligand_start_conf.sdf |
8HTB_ZI9 | C#Cc1cnc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1 | GHMATLKVIGVGGGGNNAVNRMIDHGMNNVEFIAINTDGQALNLSKAESKIQIGEKLTRGLGAGANPEIGKKAAEESREQIEDAIQGADMVFVTSGMGGGTGTGAAPVVAKIAKEMGALTVGVVTRPFSFEGRKRQTQAAAGVEAMKAAVDTLIVIPNDRLLDIVDKSTPMMEAFKEADNVLRQGVQGISDLIAVSGEVNLDFADVKTIMSNQGSALMGIGVSSGENRAVEAAKKAISSPLLETSIVGAQGVLMNITGGESLSLFEAQEAADIVQDAADEDVNMIFGTVINPELQDEIVVTVIATGFD | posex_set/posex_self_docking_set/8HTB_ZI9/8HTB_ZI9_protein.pdb | posex_set/posex_self_docking_set/8HTB_ZI9/8HTB_ZI9_ligand_start_conf.sdf |
8VQ3_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_self_docking_set/8VQ3_A1AC4/8VQ3_A1AC4_protein.pdb | posex_set/posex_self_docking_set/8VQ3_A1AC4/8VQ3_A1AC4_ligand_start_conf.sdf |
8OV7_W3W | C[C@@H](c1cccc(-c2cnc[nH]2)c1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O | GDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARVMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG | posex_set/posex_self_docking_set/8OV7_W3W/8OV7_W3W_protein.pdb | posex_set/posex_self_docking_set/8OV7_W3W/8OV7_W3W_ligand_start_conf.sdf |
8XM4_XC9 | N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1 | MGSSHHHHHHSAKETFYITTPIYYPSGNLHIGHAYSTVAGDVIARYKRMQGYDVRYLTGTDEHGQKIQEKAQKAGKTEIEYLDEMIAGIKQLWAKLEISNDDFIRTTEERHKHVVEQVFERLLKQGDIYLGEYEGWYSVPDETYYTESQLVDPQYENGKIIGGKSPDSGHEVELVKEESYFFNISKYTDRLLEFYDQNPDFIQPPSRKNEMINNFIKPGLADLAVSRTSFNWGVHVPSNPKHVVYVWIDALVNYISALGYLSDDESLFNKYWPADIHLMAKEIVRFHSIIWPILLMALDLPLPKKVFAHGWILMKDGKMSKSKGNVVDPNILIDRYGLDATRYYLMRELPFGSDGVFTPEAFVERTNFDLANDLGNLVNRTISMVNKYFDGELPAYQGPLHELDEEMEAMALETVKSYTESMESLQFSVALSTVWKFISRTNKYIDETTPWVLAKDDSQKDMLGNVMAHLVENIRYAAVLLRPFLTHAPKEIFEQLNINNPQFMEFSSLEQYGVLNESIMVTGQPKPIFP | posex_set/posex_self_docking_set/8XM4_XC9/8XM4_XC9_protein.pdb | posex_set/posex_self_docking_set/8XM4_XC9/8XM4_XC9_ligand_start_conf.sdf |
7QU0_F2L | CC(=O)Nc1c(F)cccc1F | GPVKKWECEVISNDNKATFIKELKLRIPEGEVVPFRAGGYIQIECPPHKVAYADFDVPDEYRSDWDKFNLFRYVSEVKEPTLRAYSMANYPEEKGIIMLNVRIATPPPKIPDAPPGIMSSYIWSLKPGDKVTISGPFGEFFAKETDAEMVFIGGGAGMAPMRSHIFDQLKRLHSTRKISFWYGARSLREMFYDEEFEQLARDNPNFTFHVALSDPLPEDNWTGHTGFIHNVLYENYLRDHPAPEDCEFYMCGPPVMNAAVIKMLKDLGVEDENILLDDFGG | posex_set/posex_self_docking_set/7QU0_F2L/7QU0_F2L_protein.pdb | posex_set/posex_self_docking_set/7QU0_F2L/7QU0_F2L_ligand_start_conf.sdf |
7OOZ_05Q | Clc1nc(OCc2ccccc2)c2[nH]cnc2n1 | MTPHINAKIGDFYPQCLLCGDPLRVSYIAKKFLQDAKEITNVRNMLGFSGKYKGRGISLMGHGMGIASCTIYVTELIKTYQVKELLRIGTCGAISPKVGLKDIIMATGASTDSKTNRVRFLNHDLSATPDFELSLRAYQTAKRLGIDLKVGNVFSSDFFYSFETHAFDLMAKYNHLAIEMEAAGLYATAMELNAKALCLCSVSDHLITKEALSPKERVESFDNMIILALEMMS | posex_set/posex_self_docking_set/7OOZ_05Q/7OOZ_05Q_protein.pdb | posex_set/posex_self_docking_set/7OOZ_05Q/7OOZ_05Q_ligand_start_conf.sdf |
8QMU_KDH | O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | QEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | posex_set/posex_self_docking_set/8QMU_KDH/8QMU_KDH_protein.pdb | posex_set/posex_self_docking_set/8QMU_KDH/8QMU_KDH_ligand_start_conf.sdf |
7UR3_OJ3 | C[C@](O)(CCCc1ccccc1)c1cc(C(=O)N2Cc3ccc(F)cc3C2)ccc1O | MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKEDKEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKT | posex_set/posex_self_docking_set/7UR3_OJ3/7UR3_OJ3_protein.pdb | posex_set/posex_self_docking_set/7UR3_OJ3/7UR3_OJ3_ligand_start_conf.sdf |
8EGF_WIK | Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | STSATDTHHVELARERSKTVTSFYNQSAIDVVAEKPSVRLTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAEASTQDPRISPLFGHLDMHSGGQSGPMHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDGREESFRIHHHHHH | posex_set/posex_self_docking_set/8EGF_WIK/8EGF_WIK_protein.pdb | posex_set/posex_self_docking_set/8EGF_WIK/8EGF_WIK_ligand_start_conf.sdf |
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