seq stringlengths 9 7.18k | smiles stringlengths 1 1.98k | affinity_uM float32 0 1M | neg_log10_affinity_M float32 0 15 | smiles_can stringlengths 1 2.02k | affinity float32 -4.17 5.45 |
|---|---|---|---|---|---|
VVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPAFIGTEPSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEDVDNGCQQVLWLYGRDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFSSGTACVVCPV... | c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc3cc(ccc3o2)Cl | 0.8 | 6.09691 | O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2cc(Cl)ccc2o1 | -0.262288 |
VVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPAFIGTEPSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEDVDNGCQQVLWLYGRDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFSSGTACVVCPV... | C1CCC(CC1)(CC(=O)O)CN | 3,500 | 2.455932 | NCC1(CC(=O)O)CCCCC1 | -2.596442 |
VVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPAFIGTEPSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEDVDNGCQQVLWLYGRDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFSSGTACVVCPV... | C1CCC(CC1)(CC(=O)O)CN | 1,300 | 2.886057 | NCC1(CC(=O)O)CCCCC1 | -2.320698 |
MSTNKVNKERTFLAVKPDGVARGLVGEIIARYEKKGFVLVGLKQLVPTKDLAESHYAEHKERPFFGGLVSFITSGPVVAMVFEGKGVVASARLMIGVTNPLASAPGSIRGDFGVDVGRNIIGGSDSVESANREIALWFKPEELLTEVKPNPNLYE | CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O | 21.299999 | 4.67162 | Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O | -1.176011 |
MSTNKVNKERTFLAVKPDGVARGLVGEIIARYEKKGFVLVGLKQLVPTKDLAESHYAEHKERPFFGGLVSFITSGPVVAMVFEGKGVVASARLMIGVTNPLASAPGSIRGDFGVDVGRNIIGGSDSVESANREIALWFKPEELLTEVKPNPNLYE | C[C@H](Cn1cnc2c1ncnc2N)OC[P@@](=O)(OP(=O)(O)OP(=O)(O)O)S | 452 | 3.344862 | C[C@H](Cn1cnc2c(N)ncnc21)OC[P@](=O)(S)OP(=O)(O)OP(=O)(O)O | -2.026568 |
MANCERTFIAIKPDGVQRGLVGEIIKRFEQKGFRLVGLKFMQASEDLLKEHYVDLKDRPWFAGLVKYMHSGPVVAMVWEGLNVVKTGRVMLGETNPADSKPGTIRGDFCIQVGRNIIGGSDSVESAEKEIGLWFHPEELVDYTSCAQNWIYE | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 6 | 5.221849 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.823271 |
GSHMASAPALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSGSYYNGISTNL | c1cc(cc(c1)C2(N=N2)C(F)(F)F)COC(=O)NCCCC[C@@H](C(=O)O)N | 1,620 | 2.790485 | N[C@@H](CCCCNC(=O)OCc1cccc(C2(C(F)(F)F)N=N2)c1)C(=O)O | -2.381967 |
GSHMASAPALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSGSYYNGISTNL | C1C[C@@H]2[C@@H](C2COC(=O)NCCCC[C@@H](C(=O)O)N)CCC#C1 | 3,900 | 2.408935 | N[C@@H](CCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)C(=O)O | -2.626571 |
GSHMASAPALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSGSYYNGISTNL | C1CCC=CC(CC1)OC(=O)NCCCC[C@@H](C(=O)O)N | 7,800 | 2.107905 | N[C@@H](CCCCNC(=O)OC1C=CCCCCC1)C(=O)O | -2.819555 |
GSHMASAPALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSGSYYNGISTNL | C#Cc1cccc(c1)COC(=O)NCCCC[C@@H](C(=O)O)N | 1,760 | 2.754487 | C#Cc1cccc(COC(=O)NCCCC[C@H](N)C(=O)O)c1 | -2.405045 |
GSHMASAPALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSGSYYNGISTNL | C[Si](C)(C)COC(=O)NCCCC[C@@H](C(=O)O)N | 11,300 | 1.946922 | C[Si](C)(C)COC(=O)NCCCC[C@H](N)C(=O)O | -2.922758 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CNc1nccn1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl | 0.000005 | 11.30103 | CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl | 3.073963 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | C[N@@]1Cc2c(sc(n2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5ccc(cc5cn4)Cl)C(=O)N(C)C)C1 | 0.0095 | 8.022276 | CN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4cn3)sc2C1 | 0.972024 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CCCCN(C(=O)Nc1ccc(cc1)Cl)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)C | 0.0008 | 9.09691 | CCCCN(C(=O)Nc1ccc(Cl)cc1)C1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)CC1 | 1.660949 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CS(=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O | 0.0022 | 8.657578 | CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1 | 1.379302 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1cc(ccc1C(=O)N[C@H]2CCC[C@H]2NC(=O)c3ccc(s3)Cl)N4C=CC=CC4=O | 0.00043 | 9.366531 | O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 | 1.833797 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1cc(sc1c2cc(no2)[C@H]3[C@@H]4[C@H]([C@H]5[N@@]3CCC5)C(=O)N(C4=O)CCC[N+]6(CCCC6)CCO)Cl | 0.002 | 8.69897 | O=C1[C@H]2[C@@H](C(=O)N1CCC[N+]1(CCO)CCCC1)[C@@H]1CCCN1[C@H]2c1cc(-c2ccc(Cl)s2)on1 | 1.405838 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1cc(ccc1N2CCOCC2=O)N3C[C@@H](OC3=O)CNC(=O)c4ccc(s4)Cl | 0.0004 | 9.39794 | O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 | 1.853933 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1cc(ccc1NC(=O)[C@H]2C[N@@](C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)CC(F)(F)F)Cl | 0.009 | 8.045757 | O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F | 0.987077 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1ccc(c(c1)C[N@@]2CC[C@H](C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6cccc(c6)C7=NNC(=O)N7)C4=O | 0.00084 | 9.075721 | O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCN1c1ccc(-c2ccccc2CN2CC[C@@H](O)C2)cc1 | 1.647365 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1ccc(c(c1)C[N@@]2CC[C@H](C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6ccc7c(c6)c(no7)N)C4=O | 0.00003 | 10.522879 | Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CC4)cc12 | 2.575107 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | Cc1c2c(n(n1)c3cccc(c3)C4=NNC(=O)N4)C(=O)N(CC2)c5ccc(cc5)c6ccccc6CN7CCCC7 | 0.0081 | 8.091515 | Cc1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCCC3)cc1)C2=O | 1.016411 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1cc(ccc1C(=O)NCCNC(=O)c2ccc(s2)Cl)N3C=CC=CC3=O | 0.0015 | 8.823909 | O=C(NCCNC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 | 1.485933 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1ccc(cc1)[C@]2(C[C@@H](N(C2)C(=O)Nc3ccc(cc3)Cl)C(=O)Nc4ccc(cc4F)N5C=CC=CC5=O)O | 0.00008 | 10.09691 | O=C(Nc1ccc(-n2ccccc2=O)cc1F)[C@H]1C[C@](O)(c2ccccc2)CN1C(=O)Nc1ccc(Cl)cc1 | 2.302027 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CN(Cc1csc(c1Cl)C(=O)Nc2c(cc(cc2OC)Cl)C(=O)Nc3ccc(cn3)Cl)C4=NCCO4 | 0.000007 | 11.154902 | COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl | 2.980284 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CN(C)Cc1nccn1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4ccc5c(c4)c(no5)N)C(F)(F)F | 0.00019 | 9.721247 | CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 | 2.061198 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cccc(c4)OC | 0.089 | 7.05061 | COc1cccc(Cn2c(C(=O)NC3CCN(C(C)C)CC3)cc3ccccc32)c1 | 0.349109 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)C[C@H](C(=O)N3CCC(CC3)N4CCCNC4=O)O | 0.0035 | 8.455932 | O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1 | 1.250031 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)[C@H]3C[N@](C[C@@H]3C(=O)Nc4ccc(cn4)Cl)CC(F)F | 0.0037 | 8.431798 | O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F | 1.23456 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CN(C)Cc1nccn1c2ccc(c(c2)F)c3ccc4c(c3F)n(nc4C(=O)N)c5ccc6c(c5)c(no6)N | 0.0159 | 7.798603 | CN(C)Cc1nccn1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1 | 0.828631 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C1=O)c4ccc(cc4)C(=N)N | 0.28 | 6.552842 | C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2c1ccc(C(=N)N)cc1 | 0.03 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1cc(ccc1NC(=O)N2C[C@](C[C@@H]2C(=O)Nc3ccc(cn3)N4C=CC=CC4=O)(c5ccc(cc5F)F)O)Cl | 0.0001 | 10 | O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)cc2F)CN1C(=O)Nc1ccc(Cl)cc1 | 2.239901 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CO[C@@H]1C[C@@H](N(C1)C(=O)Nc2ccc(cc2)Cl)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)C | 0.00016 | 9.79588 | CO[C@@H]1C[C@H](C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1 | 2.109044 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1ccc(cc1)CCNC(=O)[C@@H](Cc2cccc(c2)C(=N)N)NC(=O)NC34CC5CC(C3)CC(C5)C4 | 0.025 | 7.60206 | N=C(N)c1cccc(C[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc2ccccc2)c1 | 0.702632 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | C[N@@]1CCc2c(sc(n2)C(=O)Nc3ccccc3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1 | 0.0074 | 8.130768 | CN1CCc2nc(C(=O)Nc3ccccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 | 1.041576 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CO[C@@H]1C[C@@H](N(C1)C(=O)Nc2ccc(cc2)Cl)C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O | 0.00032 | 9.49485 | CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1 | 1.91606 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C1=O)c4ncc(o4)c5ccc(s5)Cl | 0.146 | 6.835647 | C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2c1ncc(-c2ccc(Cl)s2)o1 | 0.211301 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CS(=O)(=O)[N@]1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(c(c4)F)Cl | 0.062 | 7.207608 | CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)c(F)c2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 | 0.449757 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1cc(ccc1NC(=O)[C@H]2C[N@@](C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)N)Cl | 0.01 | 8 | NS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 | 0.957743 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | COc1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCN(C3=O)c4ccc(cc4)C5(CC5)CN6CCCC6 | 0.000021 | 10.677781 | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN5CCCC5)CC4)cc2)CC3)cc1 | 2.674412 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1 | 0.016 | 7.79588 | CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 | 0.826886 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | COc1ccc(cc1F)NC(=O)[C@H]2C[N@@](C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)C | 0.192 | 6.716699 | COc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1F | 0.135045 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4cc(on4)c5ccc(s5)Cl | 0.009 | 8.045757 | C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2c1cc(-c2ccc(Cl)s2)on1 | 0.987077 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4cccc(c4)C5=NNC(=O)N5)C(F)(F)F | 0.0005 | 9.30103 | CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c(F)c1 | 1.791806 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | [H]/N=C(c1ccc(c(c1)Oc2c(c(c(c(n2)Oc3cccc(c3)C4=NCCN4C)F)N(C)CC(=O)O)F)O)/N | 0.00011 | 9.958608 | [H]/N=C(/N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N(C)CC(=O)O)c2F)c1 | 2.213365 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1 | 0.016 | 7.79588 | CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 | 0.826886 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O | 0.00008 | 10.09691 | COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 | 2.302027 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C1=O)c4coc(n4)c5ccc(s5)Cl | 1.62 | 5.790485 | C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2c1coc(-c2ccc(Cl)s2)n1 | -0.458731 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CN1CCN(CC1)Cc2csc(c2Cl)C(=O)Nc3ccc(cc3C(=O)Nc4ccc(cc4)Cl)Cl | 0.001 | 9 | CN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1 | 1.598822 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CS(=O)(=O)[N@]1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(cc4)Cl | 0.015 | 7.823909 | CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 | 0.844854 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1cc(ccc1C(=O)N[C@H]2CCCC[C@H]2NC(=O)c3ccc4c(c3)[nH]cc4Cl)N5C=CC=CC5=O | 0.00067 | 9.173925 | O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1 | 1.710321 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(=O)N)C3=O | 0.00018 | 9.744727 | CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1 | 2.076251 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | C[N@@]1CCc2c(sc(n2)C(=O)N3CC[N@](C[C@@H]3C(=O)N)S(=O)(=O)c4ccc5cc(ccc5c4)Cl)C1 | 0.024 | 7.619789 | CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)C[C@@H]3C(N)=O)sc2C1 | 0.713997 |
KLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | c1ccc(c(c1)NC(=O)c2ccc(cc2)N3C=CC=CC3=O)S(=O)(=O)Nc4ccc(cn4)Cl | 0.0055 | 8.259637 | O=C(Nc1ccccc1S(=O)(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1 | 1.124191 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)N3CC[C@@H](C3=O)NS(=O)(=O)CCc4ccc(s4)Cl | 0.0002 | 9.69897 | CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1 | 2.046916 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCN(C3=O)c4ccc(cc4F)[C@@H]5CCCN5 | 0.004 | 8.39794 | O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc([C@@H]2CCCN2)cc1F | 1.212854 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@H]([C@@H](Cc1cccc(c1)C(=[NH2+])N)C(=O)OC)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-] | 0.0004 | 9.39794 | COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1 | 1.853933 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | [H]/N=C(C1CC=CC(=C1)Cn2c3ccccc3cc2C(=O)OCC4CCCC(C4)C(=N)N)/N | 0.028 | 7.552842 | [H]/N=C(/N)C1C=C(Cn2c(C(=O)OCC3CCCC(C(=N)N)C3)cc3ccccc32)C=CC1 | 0.671079 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@H]([C@@H](Cc1cccc(c1)C(=N)N)C(=O)OC)NC(=O)c2ccc(cc2)c3cccc(c3)CN | 0.0009 | 9.045757 | COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1 | 1.628156 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@H](c1ccc(c(c1)F)N2CC[C@@H](C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl)N(C)C | 0.002 | 8.69897 | C[C@H](c1ccc(N2CC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1)N(C)C | 1.405838 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | CN(C)Cc1nccn1c2ccc(c(c2)F)N3CC[C@@H](C3=O)NS(=O)(=O)CCc4ccc(s4)Cl | 0.001 | 9 | CN(C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1 | 1.598822 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5ccc(s5)Cl | 0.003 | 8.522879 | CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 | 1.292949 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3cc4cc(ccc4s3)Cl | 0.047 | 7.327902 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O | 0.526875 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4ccc5ccnc(c5c4)N)nc1 | 0.022 | 7.657578 | Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12 | 0.738223 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | CN(C)[C@H]1CCc2c1ccc(c2)N3CC[C@@H](C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl | 0.002 | 8.69897 | CN(C)[C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21 | 1.405838 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | c1cc(cc2c1cc(s2)S(=O)(=O)[N@]3CCN(C(=O)C3)Cc4cc5cnccc5n4CCO)Cl | 0.003 | 8.522879 | O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2n1CCO | 1.292949 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCN(C3=O)c4ccc(cc4F)[C@H]5CCCN5 | 0.002 | 8.69897 | O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc([C@H]2CCCN2)cc1F | 1.405838 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | c1cc(ccc1CN2CC[N@@](CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl)C(=N)N | 0.0013 | 8.886057 | N=C(N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1 | 1.525775 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | CC(C)N(CCNS(=O)(=O)C)C(=O)[C@H](C)N1CC[C@@H](C1=O)NS(=O)(=O)c2ccc3cc(ccc3c2)Cl | 0.001 | 9 | CC(C)N(CCNS(C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O | 1.598822 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)C=C(/C)c3ccc(s3)Cl | 0.002 | 8.69897 | CC(=CS(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1 | 1.405838 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3cc4cc(ccc4[nH]3)Cl | 0.09 | 7.045757 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)C1=O | 0.345998 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCN(C3=O)c4ccc5c(c4F)CCNC5 | 0.0013 | 8.886057 | O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1F)CCNC2 | 1.525775 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)/C=C/c3ccc(cc3)Cl | 0.011 | 7.958607 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)cc2)C1=O | 0.931207 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[N+](C)(C)c1ccc(cc1)CNC(=O)c2cc3cc(ccc3n2Cc4cccc(c4)C(=N)N)OCc5ccccc5 | 0.082 | 7.086186 | C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(C(=N)N)c2)cc1 | 0.371916 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3nc([nH]n3)c4ccc(s4)Cl | 0.534 | 6.272459 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2n[nH]c(-c3ccc(Cl)s3)n2)C1=O | -0.149747 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl | 0.006 | 8.221848 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O | 1.099965 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | Cc1cccc2c1cc(n2Cc3cccc(c3)C(=N)N)C(=O)NCc4cc(cc(c4)Cl)Cl | 0.025 | 7.60206 | Cc1cccc2c1cc(C(=O)NCc1cc(Cl)cc(Cl)c1)n2Cc1cccc(C(=N)N)c1 | 0.702632 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | CN(C)[C@@H]1CCc2c1ccc(c2)N3CC[C@@H](C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl | 0.009 | 8.045757 | CN(C)[C@@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21 | 0.987077 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl | 0.004 | 8.39794 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O | 1.212854 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@@H](c1ccc(c(c1)F)N2CC[C@@H](C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl)N(C)C | 0.001 | 9 | C[C@@H](c1ccc(N2CC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1)N(C)C | 1.598822 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)CCc3ccc(s3)Cl | 0.154 | 6.812479 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O | 0.196448 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3cc4ccc(cc4s3)Cl | 0.015 | 7.823909 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O | 0.844854 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4cc5ccncc5[nH]4)nc1 | 0.018 | 7.744728 | O=C1[C@@H](NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2ccncc2[nH]1 | 0.794093 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | c1cc(sc1C=CS(=O)(=O)[N@]2CCN(C(=O)C2)Cc3cc4cnccc4[nH]3)Cl | 0.0011 | 8.958608 | O=C1CN(S(=O)(=O)C=Cc2ccc(Cl)s2)CCN1Cc1cc2cnccc2[nH]1 | 1.572286 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3ccc(s3)c4ccc(s4)Cl | 0.004 | 8.39794 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1=O | 1.212854 |
YKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER | CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4=O | 0.0002 | 9.69897 | CN(C)[C@H]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C1 | 2.046916 |
YKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER | Cc1cc2cc(ccc2o1)/N=C(N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)/NC(=O)c5cccnc5 | 0.004 | 8.39794 | Cc1cc2cc(/N=C(/NC(=O)c3cccnc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 | 1.212854 |
YKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER | [H]/N=C(/c1ccc(cc1)NCc2nc3cc(ccc3n2C)C4(CC4)/C(=NOCC(=O)OCC)/c5ccccn5)N | 0.057 | 7.244125 | [H]/N=C(\N)c1ccc(NCc2nc3cc(C4(C(=NOCC(=O)OCC)c5ccccn5)CC4)ccc3n2C)cc1 | 0.473167 |
YKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER | c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCCN(C3=O)CC(=O)N4C[C@@H]5C[C@H](C4)C6=CC=CC(=O)N6C5 | 0.00471 | 8.326979 | O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 | 1.167362 |
YKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER | c1cc(cc(c1)[C@H](CCCNc2ccncc2)C(=O)O)c3cccc(c3)C(=N)N | 0.131 | 6.882729 | N=C(N)c1cccc(-c2cccc([C@H](CCCNc3ccncc3)C(=O)O)c2)c1 | 0.241484 |
YKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER | CN1CCN(CC1)C(=O)[C@H](CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cc(cc(c3Cl)N4CCCCC4=O)F | 0.0005 | 9.30103 | CN1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1 | 1.791806 |
YKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER | Cc1cc2cc(ccc2o1)/N=C(/NC#N)N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4 | 0.0065 | 8.187087 | Cc1cc2cc(/N=C(/NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 | 1.07768 |
YKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER | COC(=O)C(=C(Nc1cccc2c1[nH]cc2Cl)N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)C#N | 0.0089 | 8.05061 | COC(=O)C(C#N)=C(Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O | 0.990188 |
YKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER | CC(C)C[C@@H]1C[N@](CCN1C(=O)c2ncc(cn2)c3ccncc3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl | 0.018 | 7.744728 | CC(C)C[C@@H]1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc(-c2ccncc2)cn1 | 0.794093 |
YKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLER | CC(C)N1CCC(CC1)NS(=O)(=O)CCNC(=O)c2ccc(s2)Cl | 0.002 | 8.69897 | CC(C)N1CCC(NS(=O)(=O)CCNC(=O)c2ccc(Cl)s2)CC1 | 1.405838 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPEVITSSPLK | c1cc(cc(c1)C(=N)N)CN2CC[N@@](CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl | 0.018 | 7.744728 | N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1 | 0.794093 |
MDLFSVRMRAQKNGKHVSGAERIVKKEELETAVKELLNRPKEFDFMNVKVEKVKDFEVVKFNLKISTYSFKSPEEAREFAVKKLTQEGIKEEVAKKAVEILSKGANPKGGNMRGAVLMDIETGERLEEDKERGVRTIHFDWKDRKKVTEKLLKEGYTLRTVDALALTFKNLFCGVVAELCWSDDPDYVTGYVSGKEIGYVRITPLKEKGDPLGGRVYFVSRKELSEIIECLTQKVVLIEL | CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O | 14 | 4.853872 | CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS | -1.059173 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O | 0.016 | 7.79588 | Cc1cn([C@H]2C[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O | 0.826886 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O | 4,600 | 2.337242 | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -2.672532 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 1.2 | 5.920819 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.375176 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.