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 |
|---|---|---|---|---|---|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]1[C@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@H]1Cc1ccccc1 | 6.7 | 5.173925 | O=C1N(Cc2ccccc2)[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1 | -0.853994 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 | 0.006 | 8.221848 | O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1 | 1.099965 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]1[C@@H](O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@H]1Cc1ccccc1 | 1.71 | 5.767004 | O=C1N(Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H](Cc2ccccc2)N1Cc1ccccc1 | -0.473784 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@H]1Cc1ccccc1 | 0.25 | 6.60206 | O=C1N(Cc2ccccc2)[C@@H](Cc2ccccc2)[C@@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1 | 0.061553 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)NC1=N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1 | 12.5 | 4.90309 | NC(=O)NC1=N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1 | -1.027621 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C)C(=NC#N)N(CC=C)[C@@H]1Cc1ccccc1 | 0.037 | 7.431798 | C=CCN1C(=NC#N)N(CC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.593481 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCC)C1=NC#N | 0.014 | 7.853872 | CCCN1C(=NC#N)N(CCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.864063 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCC)C1=NC#N | 0.0027 | 8.568636 | CCCCN1C(=NC#N)N(CCCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 1.322284 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)=CCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C(C)C)C1=NC#N | 0.03 | 7.522879 | CC(C)=CCN1C(=NC#N)N(CC=C(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.65187 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCC(C)C)C1=NC#N | 0.0038 | 8.420217 | CC(C)CCN1C(=NC#N)N(CCC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 1.227135 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=NC#N)N(CC2CC2)[C@@H]1Cc1ccccc1 | 0.022 | 7.657578 | N#CN=C1N(CC2CC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1 | 0.738223 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CCC2)C(=NC#N)N(CC2CCC2)[C@@H]1Cc1ccccc1 | 0.002 | 8.69897 | N#CN=C1N(CC2CCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCC1 | 1.405838 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CCCC2)C(=NC#N)N(CC2CCCC2)[C@@H]1Cc1ccccc1 | 0.0015 | 8.823909 | N#CN=C1N(CC2CCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCC1 | 1.485933 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CCCCC2)C(=NC#N)N(CC2CCCCC2)[C@@H]1Cc1ccccc1 | 0.0057 | 8.244125 | N#CN=C1N(CC2CCCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCCC1 | 1.114246 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=NC#N)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 | 0.02 | 7.69897 | N#CN=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1 | 0.764759 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)[N+]([O-])=O)C(=NC#N)N(Cc2cccc(c2)[N+]([O-])=O)[C@@H]1Cc1ccccc1 | 0.089 | 7.05061 | N#CN=C1N(Cc2cccc([N+](=O)[O-])c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc([N+](=O)[O-])c1 | 0.349109 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc(cc2)[N+]([O-])=O)C(=NC#N)N(Cc2ccc(cc2)[N+]([O-])=O)[C@@H]1Cc1ccccc1 | 0.067 | 7.173925 | N#CN=C1N(Cc2ccc([N+](=O)[O-])cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1 | 0.428164 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=NC#N)c1 | 0.0074 | 8.130768 | N#CN=C1N(Cc2cccc(N)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(N)c1 | 1.041576 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(N)cc3)C2=NC#N)cc1 | 0.025 | 7.60206 | N#CN=C1N(Cc2ccc(N)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(N)cc1 | 0.702632 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C#N)C(=NC#N)N(Cc2cccc(c2)C#N)[C@@H]1Cc1ccccc1 | 0.027 | 7.568636 | N#CN=C1N(Cc2cccc(C#N)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(C#N)c1 | 0.681205 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc(cc2)C#N)C(=NC#N)N(Cc2ccc(cc2)C#N)[C@@H]1Cc1ccccc1 | 0.128 | 6.89279 | N#CN=C1N(Cc2ccc(C#N)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(C#N)cc1 | 0.247934 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(O)c2)C(=NC#N)N(Cc2cccc(O)c2)[C@@H]1Cc1ccccc1 | 0.00072 | 9.142668 | N#CN=C1N(Cc2cccc(O)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1 | 1.690283 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc(O)cc2)C(=NC#N)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1 | 0.0026 | 8.585027 | N#CN=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(O)cc1 | 1.332791 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(OCc3ccccc3)c2)C(=NC#N)N(Cc2cccc(OCc3ccccc3)c2)[C@@H]1Cc1ccccc1 | 1.37 | 5.863279 | N#CN=C1N(Cc2cccc(OCc3ccccc3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(OCc2ccccc2)c1 | -0.412064 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc(OCc3ccccc3)cc2)C(=NC#N)N(Cc2ccc(OCc3ccccc3)cc2)[C@@H]1Cc1ccccc1 | 0.9 | 6.045757 | N#CN=C1N(Cc2ccc(OCc3ccccc3)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(OCc2ccccc2)cc1 | -0.295081 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(CO)c3)C2=NC#N)c1 | 0.0017 | 8.769551 | N#CN=C1N(Cc2cccc(CO)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1 | 1.451086 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=NC#N)cc1 | 0.011 | 7.958607 | N#CN=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 | 0.931207 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=NC#N)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccccc1 | 0.022 | 7.657578 | N#CN=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1 | 0.738223 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)NC(=O)N[C@@H]1Cc1ccccc1 | 0.267 | 6.573489 | O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1 | 0.043237 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 0.0112 | 7.950782 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 0.92619 |
MEPSATPGAQPGVPTSSGEPFHLPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFLIALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAVMVPQAAVMECSSVLPELANRTRLFSVCDERWADELYPKIYHSCFFFVTYLAPLGLMGMAYFQIFRKLWGPQIPGTTSALVRNWKRPSEQLEAQHQGLCTEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPSSSARHKSLSLQSRCSVSKVSEHVVLTTVTTVLS | C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1-n1nccn1)Oc1cc(ccn1)C#N | 10 | 5 | C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccc(F)cc1-n1nccn1 | -0.965494 |
MEPGSKSVSRSDWQPEPHQRPITPLEPGPEKTPIAQPESKTLQGSNTQQKPASNQRPLTQQETPAQHDAESQKEPRAQQKSASQEEFLAPQKPAPQQSPYIQRVLLTQQEAASQQGPGLGKESITQQEPALRQRHVAQPGPGPGEPPPAQQEAESTPAAQAKPGAKREPSAPTESTSQETPEQSDKQTTPVQGAKSKQGSLTELGFLTKLQELSIQRSALEWKALSEWVTDSESESDVGSSSDTDSPATMGGMVAQGVKLGFKGKSGYKVMSGYSGTSPHEKTSARNHRHYQDTASRLIHNMDLRTMTQSLVTLAEDNIAFFSSQGPGETAQRLSGVFAGVREQALGLEPALGRLLGVAHLFDLDPETPANGYRSLVHTARCCLAHLLHKSRYVASNRRSIFFRTSHNLAELEAYLAALTQLRALVYYAQRLLVTNRPGVLFFEGDEGLTADFLREYVTLHKGCFYGRCLGFQFTPAIRPFLQTISIGLVSFGEHYKRNETGLSVAASSLFTSGRFAIDPELRGAEFERITQNLDVHFWKAFWNITEMEVLSSLANMASATVRVSRLLSLPPEAFEMPLTADPTLTVTISPPLAHTGPGPVLVRLISYDLREGQDSEELSSLIKSNGQRSLELWPRPQQAPRSRSLIVHFHGGGFVAQTSRSHEPYLKSWAQELGAPIISIDYSLAPEAPFPRALEECFFAYCWAIKHCALLGSTGERICLAGDSAGGNLCFTVALRAAAYGVRVPDGIMAAYPATMLQPAASPSRLLSLMDPLLPLSVLSKCVSAYAGAKTEDHSNSDQKALGMMGLVRRDTALLLRDFRLGASSWLNSFLELSGRKSQKMSEPIAEPMRRSVSEAALAQPQGPLGTDSLKNLTLRDLSLRGNSETSSDTPEMSLSAETLSPSTPSDVNFLLPPEDAGEEAEAKNELSPMDRGLGVRAAFPEGFHPRRSSQGATQMPLYSSPIVKNPFMSPLLAPDSMLKSLPPVHIVACALDPMLDDSVMLARRLRNLGQPVTLRVVEDLPHGFLTLAALCRETRQAAELCVERIRLVLTPPAGAGPSGETGAAGVDGGCGGRH | CC1(O)CN(CCC11CCN(C1=O)c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl | 0.74 | 6.130768 | CC1(O)CN(S(=O)(=O)c2ccccc2Cl)CCC12CCN(c1ccc(OC(F)(F)F)cc1)C2=O | -0.240582 |
PKKKPTPIQLNPAPDGSAVNGTSSAETNLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANDFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV | Cn1c2ncn(CCO)c(=O)c2c(Nc2ccc(I)cc2F)cc1=O | 0.01 | 8 | Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21 | 0.957743 |
PKKKPTPIQLNPAPDGSAVNGTSSAETNLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANDFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV | Cn1c2ncn(C[C@H](O)CO)c(=O)c2c(Nc2ccc(I)cc2F)cc1=O | 0.01 | 8 | Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@H](O)CO)cnc21 | 0.957743 |
PKKKPTPIQLNPAPDGSAVNGTSSAETNLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANDFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV | Cc1c(Nc2ccc(I)cc2F)c2c(ncn(C[C@@H](O)CO)c2=O)n(C)c1=O | 0.005 | 8.30103 | Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc2n(C)c1=O | 1.150727 |
PKKKPTPIQLNPAPDGSAVNGTSSAETNLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANDFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV | Cc1c(Nc2ccc(Br)cc2F)c2c(ncn(C[C@H](O)CO)c2=O)n(C)c1=O | 0.016 | 7.79588 | Cc1c(Nc2ccc(Br)cc2F)c2c(=O)n(C[C@H](O)CO)cnc2n(C)c1=O | 0.826886 |
PKKKPTPIQLNPAPDGSAVNGTSSAETNLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANDFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV | Cc1c(Nc2ccc(I)cc2F)c2c(ncn(C[C@H](O)CO)c2=O)n(C)c1=O | 0.005 | 8.30103 | Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@H](O)CO)cnc2n(C)c1=O | 1.150727 |
PKKKPTPIQLNPAPDGSAVNGTSSAETNLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANDFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV | Cn1c2ncn(CCO)c(=O)c2c(Nc2ccc(I)cc2F)c(F)c1=O | 0.01 | 8 | Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21 | 0.957743 |
PKKKPTPIQLNPAPDGSAVNGTSSAETNLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANDFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV | Cn1c2ncn(C[C@H](O)CO)c(=O)c2c(Nc2ccc(cc2F)C#N)c(F)c1=O | 0.01 | 8 | Cn1c(=O)c(F)c(Nc2ccc(C#N)cc2F)c2c(=O)n(C[C@H](O)CO)cnc21 | 0.957743 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)[N+]([O-])=O)C(=O)N(Cc2cccc(c2)[N+]([O-])=O)[C@@H]1Cc1ccccc1 | 0.0028 | 8.552842 | O=C1N(Cc2cccc([N+](=O)[O-])c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc([N+](=O)[O-])c1 | 1.312158 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc(cc2)[N+]([O-])=O)C(=O)N(Cc2ccc(cc2)[N+]([O-])=O)[C@@H]1Cc1ccccc1 | 0.032 | 7.49485 | O=C1N(Cc2ccc([N+](=O)[O-])cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1 | 0.633902 |
PKKKPTPIQLNPAPDGSAVNGTSSAETNLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANDFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV | Cn1c2ncn(C[C@@H](O)CO)c(=O)c2c(Nc2ccc(NCS(C)(=O)=O)cc2F)c(F)c1=O | 0.016 | 7.79588 | Cn1c(=O)c(F)c(Nc2ccc(NCS(C)(=O)=O)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21 | 0.826886 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(N)cc3)C2=O)cc1 | 0.0011 | 8.958608 | Nc1ccc(CN2C(=O)N(Cc3ccc(N)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1 | 1.572286 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C#N)C(=O)N(Cc2cccc(c2)C#N)[C@@H]1Cc1ccccc1 | 0.003 | 8.522879 | N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 1.292949 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc(cc2)C#N)C(=O)N(Cc2ccc(cc2)C#N)[C@@H]1Cc1ccccc1 | 0.052 | 7.283997 | N#Cc1ccc(CN2C(=O)N(Cc3ccc(C#N)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1 | 0.498728 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(O)c2)C(=O)N(Cc2cccc(O)c2)[C@@H]1Cc1ccccc1 | 0.00012 | 9.920818 | O=C1N(Cc2cccc(O)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1 | 2.189139 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1 | 0.00012 | 9.920818 | O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(O)cc1 | 2.189139 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(OCc3ccccc3)c2)C(=O)N(Cc2cccc(OCc3ccccc3)c2)[C@@H]1Cc1ccccc1 | 0.34 | 6.468521 | O=C1N(Cc2cccc(OCc3ccccc3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(OCc2ccccc2)c1 | -0.024056 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc(OCc3ccccc3)cc2)C(=O)N(Cc2ccc(OCc3ccccc3)cc2)[C@@H]1Cc1ccccc1 | 0.542 | 6.266001 | O=C1N(Cc2ccc(OCc3ccccc3)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(OCc2ccccc2)cc1 | -0.153888 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(CO)c3)C2=O)c1 | 0.00014 | 9.853872 | O=C1N(Cc2cccc(CO)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1 | 2.146221 |
PKKKPTPIQLNPAPDGSAVNGTSSAETNLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANDFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV | Cn1c2ncn(C[C@H](O)CO)c(=O)c2c(Nc2ccc(Br)cc2F)c(F)c1=O | 0.01 | 8 | Cn1c(=O)c(F)c(Nc2ccc(Br)cc2F)c2c(=O)n(C[C@H](O)CO)cnc21 | 0.957743 |
MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK | Fc1ccc(cc1)C1(CC1)C(=O)N1CC2CC2(C1)c1c[nH]c2ncccc12 | 0.026 | 7.585027 | O=C(N1CC2CC2(c2c[nH]c3ncccc23)C1)C1(c2ccc(F)cc2)CC1 | 0.691712 |
MAVMKNYLLPILVLFLAYYYYSTNEEFRPEMLQGKKVIVTGASKGIGREMAYHLSKMGAHVVLTARSEEGLQKVVSRCLELGAASAHYIAGTMEDMTFAEQFIVKAGKLMGGLDMLILNHITQTSLSLFHDDIHSVRRVMEVNFLSYVVMSTAALPMLKQSNGSIAVISSLAGKMTQPMIAPYSASKFALDGFFSTIRTELYITKVNVSITLCVLGLIDTETAMKEISGIINAQASPKEECALEIIKGTALRKSEVYYDKSPLTPILLGNPGRKIMEFFSLRYYNKDMFVSN | Fc1ccc(cc1)C1(CC1)C(=O)N1CC2CC2(C1)c1c[nH]c2ncccc12 | 0.67 | 6.173925 | O=C(N1CC2CC2(c2c[nH]c3ncccc23)C1)C1(c2ccc(F)cc2)CC1 | -0.212915 |
MKKYLLPVLVLCLGYYYSTNEEFRPEMLQGKKVIVTGASKGIGREMAYHLSKMGAHVVLTARSEEGLQKVVSRCLELGAASAHYIAGTMEDMAFAERFVVEAGKLLGGLDMLILNHITQTTMSLFHDDIHSVRRSMEVNFLSYVVLSTAALPMLKQSNGSIAIISSMAGKMTQPLIASYSASKFALDGFFSTIRKEHLMTKVNVSITLCVLGFIDTETALKETSGIILSQAAPKEECALEIIKGTVLRKDEVYYDKSSWTPLLLGNPGRRIMEFLSLRSYNRDLFVSN | Fc1ccc(cc1)C1(CC1)C(=O)N1CC2CC2(C1)c1c[nH]c2ncccc12 | 0.93 | 6.031517 | O=C(N1CC2CC2(c2c[nH]c3ncccc23)C1)C1(c2ccc(F)cc2)CC1 | -0.30421 |
ATALTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKYSEAVIAAAA | OS(=O)(=O)ON1[C@H]2CN([C@H](CC2)C(=O)NC2CCCNC2)C1=O | 0.24 | 6.619789 | O=C(NC1CCCNC1)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O | 0.072919 |
MRDTRFPCLCGIAASTLLFATTPAIADEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTVTLAGYALAQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQLFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQAKVPLKR | OS(=O)(=O)ON1[C@H]2CN([C@H](CC2)C(=O)NC2CCCNC2)C1=O | 0.48 | 6.318759 | O=C(NC1CCCNC1)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O | -0.120065 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(OC(=O)C1SCc1ccccc1)c1ccccc1 | 8.9 | 5.05061 | O=C1CC(c2ccccc2)OC(=O)C1SCc1ccccc1 | -0.933049 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(OC(=O)C1SCCc1ccccc1)c1ccccc1 | 2.1 | 5.677781 | O=C1CC(c2ccccc2)OC(=O)C1SCCc1ccccc1 | -0.530983 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCC1(CC(=O)C(SCc2ccccc2)C(=O)O1)c1ccccc1 | 0.29 | 6.537602 | CCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)C(=O)O1 | 0.02023 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCC1(CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1 | 5.1 | 5.29243 | CCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1 | -0.778023 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCC1(CC(=O)C(SCc2ccccc2)C(=O)O1)c1ccccc1 | 0.27 | 6.568636 | CCCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)C(=O)O1 | 0.040126 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCC1(CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1 | 0.4 | 6.39794 | CCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1 | -0.069304 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCCC1(CC(=O)C(SCc2ccccc2)C(=O)O1)c1ccccc1 | 0.124 | 6.906579 | CCCCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)C(=O)O1 | 0.256773 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCCC1(CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1 | 0.084 | 7.075721 | CCCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1 | 0.365207 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCCCC1(CC(=O)C(SCc2ccccc2)C(=O)O1)c1ccccc1 | 0.18 | 6.744728 | CCCCCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)C(=O)O1 | 0.153014 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCCCC1(CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1 | 0.112 | 6.950782 | CCCCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1 | 0.285111 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CC1(CC(=O)C(SCc2ccccc2)C(=O)O1)c1ccccc1 | 0.44 | 6.356547 | CC(C)CC1(c2ccccc2)CC(=O)C(SCc2ccccc2)C(=O)O1 | -0.09584 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CC1(CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1 | 1.2 | 5.920819 | CC(C)CC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1 | -0.375176 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCC1(CC(=O)C(Sc2ccccc2)C(=O)O1)c1ccccc1 | 1.4 | 5.853872 | CC(C)CCC1(c2ccccc2)CC(=O)C(Sc2ccccc2)C(=O)O1 | -0.418095 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCC1(CC(=O)C(SCc2ccccc2)C(=O)O1)c1ccccc1 | 0.098 | 7.008774 | CC(C)CCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)C(=O)O1 | 0.322289 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCC1(CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1 | 0.096 | 7.017729 | CC(C)CCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1 | 0.328029 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCCC1(CC(=O)C(SCc2ccccc2)C(=O)O1)c1ccccc1 | 0.183 | 6.737549 | CC(C)CCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)C(=O)O1 | 0.148412 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCCC1(CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1 | 0.155 | 6.809668 | CC(C)CCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1 | 0.194646 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(CC2CCCC2)(OC(=O)C1SCc1ccccc1)c1ccccc1 | 0.088 | 7.055517 | O=C1CC(CC2CCCC2)(c2ccccc2)OC(=O)C1SCc1ccccc1 | 0.352255 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(CC2CCCC2)(OC(=O)C1SCCc1ccccc1)c1ccccc1 | 0.51 | 6.29243 | O=C1CC(CC2CCCC2)(c2ccccc2)OC(=O)C1SCCc1ccccc1 | -0.136944 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(CC2CCCCC2)(OC(=O)C1SCc1ccccc1)c1ccccc1 | 0.137 | 6.863279 | O=C1CC(CC2CCCCC2)(c2ccccc2)OC(=O)C1SCc1ccccc1 | 0.229015 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(OC(=O)C1Sc1ccccc1)(c1ccccc1)c1ccccc1 | 0.11 | 6.958607 | O=C1CC(c2ccccc2)(c2ccccc2)OC(=O)C1Sc1ccccc1 | 0.290128 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(OC(=O)C1SCc1ccccc1)(c1ccccc1)c1ccccc1 | 0.262 | 6.581699 | O=C1CC(c2ccccc2)(c2ccccc2)OC(=O)C1SCc1ccccc1 | 0.0485 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(OC(=O)C1SCCc1ccccc1)(c1ccccc1)c1ccccc1 | 0.152 | 6.818156 | O=C1CC(c2ccccc2)(c2ccccc2)OC(=O)C1SCCc1ccccc1 | 0.200088 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(CCc2ccccc2)(OC(=O)C1Sc1ccccc1)c1ccccc1 | 0.13 | 6.886056 | O=C1CC(CCc2ccccc2)(c2ccccc2)OC(=O)C1Sc1ccccc1 | 0.243617 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(CCc2ccccc2)(OC(=O)C1SCc1ccccc1)c1ccccc1 | 0.06 | 7.221849 | O=C1CC(CCc2ccccc2)(c2ccccc2)OC(=O)C1SCc1ccccc1 | 0.458886 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(CCc2ccccc2)(OC(=O)C1SCCc1ccccc1)c1ccccc1 | 0.051 | 7.29243 | O=C1CC(CCc2ccccc2)(c2ccccc2)OC(=O)C1SCCc1ccccc1 | 0.504134 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OC(=O)CCC1(CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1 | 1.2 | 5.920819 | O=C(O)CCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1 | -0.375176 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OC(=O)CCCC1(CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1 | 0.27 | 6.568636 | O=C(O)CCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1 | 0.040126 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OC(=O)CCCCC1(CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1 | 0.005 | 8.30103 | O=C(O)CCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1 | 1.150727 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)CCCC1(CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1 | 1.3 | 5.886056 | NC(=O)CCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1 | -0.397462 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)CCCCC1(CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1 | 0.338 | 6.471083 | NC(=O)CCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1 | -0.022413 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(OC(=O)C1SCCc1ccccc1)(c1ccccc1)c1ccncc1 | 0.79 | 6.102373 | O=C1CC(c2ccccc2)(c2ccncc2)OC(=O)C1SCCc1ccccc1 | -0.258786 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CN(CC1(CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1)c1ccccc1 | 2.28 | 5.642065 | CN(CC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)C(=O)O1)c1ccccc1 | -0.553879 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(COc2ccccc2)(OC(=O)C1SCc1ccccc1)c1ccccc1 | 0.172 | 6.764472 | O=C1CC(COc2ccccc2)(c2ccccc2)OC(=O)C1SCc1ccccc1 | 0.165672 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCCCCC1(CC(=O)C(SCc2ccccc2)C(=O)O1)c1ccccc1 | 1.26 | 5.89963 | O=C1CC(CCCCO)(c2ccccc2)OC(=O)C1SCc1ccccc1 | -0.38876 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccccc1SC1C(=O)CC(OC1=O)(c1ccccc1)c1ccccc1 | 0.388 | 6.411168 | Cc1ccccc1SC1C(=O)CC(c2ccccc2)(c2ccccc2)OC1=O | -0.060824 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccccc1SC1C(=O)CC(CCc2ccccc2)(OC1=O)c1ccccc1 | 0.073 | 7.136677 | Cc1ccccc1SC1C(=O)CC(CCc2ccccc2)(c2ccccc2)OC1=O | 0.404285 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)c1ccccc1SC1C(=O)CC(OC1=O)(c1ccccc1)c1ccccc1 | 0.023 | 7.638272 | CC(C)c1ccccc1SC1C(=O)CC(c2ccccc2)(c2ccccc2)OC1=O | 0.725847 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)c1ccccc1SC1C(=O)CC(CCc2ccccc2)(OC1=O)c1ccccc1 | 0.014 | 7.853872 | CC(C)c1ccccc1SC1C(=O)CC(CCc2ccccc2)(c2ccccc2)OC1=O | 0.864063 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(C)c1ccccc1SC1C(=O)CC(OC1=O)(c1ccccc1)c1ccccc1 | 0.017 | 7.769551 | CCC(C)c1ccccc1SC1C(=O)CC(c2ccccc2)(c2ccccc2)OC1=O | 0.810007 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(C)c1ccccc1SC1C(=O)CC(CCc2ccccc2)(OC1=O)c1ccccc1 | 0.01 | 8 | CCC(C)c1ccccc1SC1C(=O)CC(CCc2ccccc2)(c2ccccc2)OC1=O | 0.957743 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(OC(=O)C1Sc1ccccc1C1CCCC1)(c1ccccc1)c1ccccc1 | 0.014 | 7.853872 | O=C1CC(c2ccccc2)(c2ccccc2)OC(=O)C1Sc1ccccc1C1CCCC1 | 0.864063 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(OC(=O)C1Sc1ccccc1C1CCCCC1)(c1ccccc1)c1ccccc1 | 0.127 | 6.896196 | O=C1CC(c2ccccc2)(c2ccccc2)OC(=O)C1Sc1ccccc1C1CCCCC1 | 0.250118 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC(CCc2ccccc2)(OC(=O)C1Sc1ccccc1C1CCCCC1)c1ccccc1 | 0.032 | 7.49485 | O=C1CC(CCc2ccccc2)(c2ccccc2)OC(=O)C1Sc1ccccc1C1CCCCC1 | 0.633902 |
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