PTP1-B SMILES pKi_Experiment pKi_MMPBSA N(c1cccc2c1cccc2)(c1ccccc1C(=O)O)C(=O)C(=O)O 3.8 40 O1C(=CC(=N1)C(=O)O)c1cccc(c1)NC(=O)CCCOc1cccc(c1C(=O)OC)O 3.6 38 N([C@H](Cc1cc(c(cc1)OCC(=O)O)C(=O)O)C(=O)NCCCCOc1cccc(c1C(=O)OC)O)C(=O)OC(C)(C)C 5.7 47 N(c1ccc(cc1CC)CC(C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)NC(=O)C)(c1c(ccc(c1)Cl)C(=O)O)C(=O)C(=O)O 7.2 80 N(c1c(cc(cc1)CC(C(=O)NCCCCC(=O)NC(Cc1ccc(cc1)Cl)C(=O)O)NC(=O)C)CC)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.2 81 N(c1ccc(cc1)CC(NC(=O)OC(C)(C)C)C(=O)NCCCCOc1cccc(c1C(=O)OC)O)(CC(CCOC)C(=O)O)C(=O)C(=O)O 5.1 63 O1C(=CC(=N1)C(=O)O)c1ccc(c(c1)CCC(Oc1c(c(ccc1)O)C(=O)OC)CO)F 3.9 50 O1C(=CC(=N1)C(=O)O)c1cccc(c1)NC(=O)C1CCN(C(=O)C)CC1 4.1 42 O1C2=C(C(=N1)C(=O)O)CCc1ccc(cc21)OC 3.2 33 N(c1c(cc(cc1)CC(C(=O)NCCCCC(=O)N[C@@H](CCS(=O)(=O)C)C(=O)O)NC(=O)C)CC)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 6.4 61 O1C(=CC(=N1)C(=O)O)c1cccc(c1)C=CCOc1cccc(c1C(=O)NC)O 5.2 51 N(c1c(cc(cc1)CC(C(=O)NCCCCC(=O)NC(CC1=NC=CS1)C(=O)O)NC(=O)C)CC)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.2 90 N(c1c(cc(cc1)CC(C(=O)NCCCCC(=O)NC(C1=CNc2c1cccc2)C(=O)O)NC(=O)C)CC)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.6 63 N(c1c(cc(cc1)CC(C(=O)NCCCCC(=O)NC(CC1=CC=CS1)C(=O)O)NC(=O)C)CC)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.4 77 N(c1cc2c(cc1)CCN(C2)CCCCCOc1cccc(c1C(=O)OC)O)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 5.0 62 O1C(=CC(=N1)C(=O)O)c1cccc(c1)c1cc(ccc1)C1=CC(=NO1)C(=O)O 4.1 46 N(c1cccc2c1cc(cc2)O)(c1c(ccc(c1)O)C(=O)O)C(=O)C(=O)O 5.7 73 N(c1ccc(c2c1cccc2)CC(C(=O)NCCO)NC(=O)C)(c1ccccc1C(=O)O)C(=O)C(=O)O 4.9 49 N(c1c(cc(cc1)CC(C(=O)NCCCCOc1cccc(c1C(=O)O)O)NC(=O)C)CC)(c1ccccc1C(=O)O)C(=O)C(=O)O 7.5 73 N(c1ccc(c2c1cccc2)CC(C(=O)NCCCN1C(=O)CCC1)NC(=O)C)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 5.1 66 N(c1c(cccc1)N1CCCCC1)(c1ccccc1C(=O)O)C(=O)C(=O)O 4.8 48 N(c1ccc(cc1CC)CC(C(=O)NCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)C)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 6.9 82 N(c1ccc(cc1CC)CC(C(=O)NCCCCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)C)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 6.8 82 N(c1ccc(cc1CC)CC(C(=O)NCCCCC(=O)N1[C@H](CCC1)C(=O)O)NC(=O)C)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 5.7 64 N(c1ccc(cc1C=CC(=O)N)C[C@H](C(=O)NCCCCC)NC(=O)NC(C)C)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.5 65 N(c1ccccc1C(=O)O)(c1ccc(cc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCC)C(=O)C(=O)O 4.8 54 N(c1c(ccc(c1)CC(C(=O)NCCCCC)NC(=O)C)N1CCCCC1)(c1ccccc1C(=O)O)C(=O)C(=O)O 4.7 65 S1C2=C(C(=C1NC(=O)C(=O)O)C(=O)O)CCN(C2)Cc1ccccc1 4.2 40 N(c1c(cc(cc1)C[C@@H](C(=O)NCCCCC)NS(=O)(=O)C)C=CC(=O)N)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.6 79 N(c1c2c(ccc1)N(C)C=C2)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 4.4 46 N1(c2ccccc2OC(=O)C1=O)c1cc(ccc1C(=O)O)O 5.9 41 N(c1ccc(cc1)CC(C(=O)NCCCCOc1cccc(c1C(=O)OC)O)NC(=O)OC(C)(C)C)(CC(Cc1ccccc1)C(=O)O)C(=O)C(=O)O 5.3 56 N(c1c(cccc1)C(=O)O)(c1ccc(cc1)C[C@@H](C(=O)NCCOCCOc1c(c(ccc1)O)C(=O)OC)NC(=O)OCC=C)C(=O)C(=O)O 6.4 71 O1C(=C(C(=N1)C(=O)O)N)c1ccccc1 3.5 31 N(c1cccc2c1cc(cc2)O)(c1c(ccc(c1)[N+](=O)[O-])C(=O)O)C(=O)C(=O)O 5.1 67 N(c1ccc(cc1)CC(NC(=O)OC(C)(C)C)C(=O)NCCCCOc1cccc(c1C(=O)OC)O)(CC(C(=O)O)CC)C(=O)C(=O)O 5.8 70 N(c1c2c(c(cc1)CCCNCCCCOc1cccc(c1C(=O)OC)O)cccc2)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.2 76 O1C(=CC(=N1)C(=O)O)c1c(ccc(c1)NC(=O)OC(C)(C)C)O 3.1 38 N(c1ccccc1C(=O)O)(c1ccc(cc1)C[C@H](C(=O)NCCCCOc1cc(cc(c1C(=O)OC)O)OC(C)C)NC(=O)OC)C(=O)C(=O)O 5.4 59 O1C(=C(C(=N1)C(=O)O)CO)c1cccc(c1)I 3.9 37 N(c1ccc(cc1CCO)CC(NC(=O)C)C(=O)O)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 5.2 47 O1C(=C(C(=N1)C(=O)O)N)c1cccc(c1)C=CCOc1cccc(c1C(=O)OC)O 4.8 47 O1C(=CC(=N1)C(=O)O)c1cccc(c1)CNCCCCC 3.3 35 O1C(=CC(=N1)C(=O)O)c1ccc(cc1)N 2.5 31 O1C2=C(C(=N1)C(=O)O)CCc1ccc(cc21)C=CCOc1cccc(c1C(=O)OC)O 4.9 48 N(c1ccc(cc1C(=O)O)C[C@H](C(=O)NCCCCC(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)C)C(=O)C(=O)O 4.7 46 N(c1c(cccc1)C(=O)O)(c1ccc(cc1)C[C@H](C(=O)NCCCCOc1cc(cc(c1C(=O)OC)O)c1ccccc1)NC(=O)OC)C(=O)C(=O)O 6.0 78 S1C2=C(C(=C1NC(=O)C(=O)O)C(=O)O)CCNC2 4.3 50 O1C(=CC(=N1)C(=O)O)c1cc(ccc1)NCCOc1c(c(ccc1)O)C(=O)OC 4.3 48 N(c1ccc(c2ccccc12)NC(=O)NCCCCCC)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 5.2 48 N(c1ccc(c2c1cccc2)C[C@H](C(=O)NCCCCCOc1cc2c(cc1C(=O)O)cccc2)NC(=O)C)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 7.7 77 O(Cc1ccccc1)N=CC(=O)O 2.5 27 N(c1c2c(c(cc1)CCC(NCCCCOc1cccc(c1C(=O)OC)O)C)cccc2)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.5 72 O1C(=CC(=N1)C(=O)O)c1cc(ccc1F)C=CCOc1c(c(ccc1)O)C(=O)OC 5.2 45 N(c1ccccc1C=CCO)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 4.3 47 N(c1c(cccc1)C(=O)O)(c1ccc(cc1)C[C@H](C(=O)NCCCCC(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)C)C(=O)C(=O)O 5.4 75 N(c1c2c(c(cc1)CC(C(=O)NCCCCC)NC(=O)C)cccc2)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.2 63 N(c1c(cccc1)C(=O)O)(c1ccc(cc1)C[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCCCC)C(=O)C(=O)O 5.9 63 O1C(=CC(=N1)C(=O)O)c1cc(ccc1O)CCCOc1c(c(ccc1)O)C(=O)OC.O1C(=CC(=N1)C(=O)O)c1cc(ccc1O)C=CCOc1c(c(ccc1)O)C(=O)OC 3.8 46 N1=C(C(=O)O)Sc2ccccc21 3.0 31 N(c1ccccc1C(=O)O)(c1ccc(cc1)C[C@H](C(=O)NCC1CC[C@H](C(=O)O)CC1)NC(=O)OC(C)(C)C)C(=O)C(=O)O 5.0 65 N(c1c(cccc1)N1CC(CCC1)CO)(c1ccccc1C(=O)O)C(=O)C(=O)O 4.7 64 N(c1cccc2c1cc(cc2)C(=O)N)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 5.4 48 N(c1c(cc(cc1)CC(C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)NC(=O)C)CC)(c1ccccc1C(=O)O)C(=O)C(=O)O 7.2 81 N(c1c(cc(cc1)CC(C(=O)NCCCCC(=O)N[C@@H](CSCc1ccccc1)C(=O)O)NC(=O)C)CC)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.2 67 N(c1ccc(c2ccccc12)CC(C(=O)N[C@@H](CCCC)C(=O)OC)NC(=O)OC)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 6.4 74 O1C(=CC(=N1)C(=O)O)c1cccc(c1)C=CCOc1cccc(c1[N+](=O)[O-])O 4.8 42 N(c1ccccc1C(=O)O)(c1ccccc1CC)C(=O)C(=O)O 4.4 46 N1([C@@H](C(=O)N(CCCCC)C(=O)C1=O)Cc1ccc(c(c1)CCC(=O)N)Nc1ccccc1C(=O)O)C(=O)NC(C)C 5.7 64 N(c1cccc2ccc(cc12)O)(c1c(ccc(c1)Cl)C(=O)O)C(=O)C(=O)O 5.4 48 N(c1cc(cc2c1cccc2)[N+](=O)[O-])(c1c(cccc1)C(=O)O)C(=O)C(=O)O 5.0 50 N(c1ccc(cc1CC)CC(C(=O)N[C@H](Cc1ccc(cc1)[N+](=O)[O-])C(=O)NC)NC(=O)C)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 5.7 62 O(c1cccc(c1C(=O)OC)O)CCCCNC(=O)[C@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O)NC(=O)OC(C)(C)C 5.4 45 N(c1ccc2c(c1)cccc2)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 4.4 47 N(c1c(cc(cc1)CC(C(=O)NCCCCC(=O)N[C@@H](Cc1ccc(cc1)[N+](=O)[O-])C(=O)O)NC(=O)C)CC)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.4 83 N(c1c(cc(cc1)CC(C(=O)NCCCCC(=O)N[C@@H](CCCC)C(=O)O)NC(=O)C)CC)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 7.0 71 N(c1ccc2c(c1)OCCO2)(c1ccccc1C(=O)O)C(=O)C(=O)O 4.0 45 N(c1ccc(c2c1cccc2)CC(C(=O)NCCCCC(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)C)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.7 82 N(c1c(c(cc2c1cccc2)C(=O)OC)O)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 5.4 78 N(c1ccccc1C(=O)O)(c1ccccc1CCO)C(=O)C(=O)O 4.9 57 N(c1ccccc1C(=O)O)(c1ccc(cc1)C[C@H](C(=O)N[C@@H](c1ccc(cc1)[N+](=O)[O-])C)NC(=O)OCC=C)C(=O)C(=O)O 5.4 71 N(c1ccc(cc1C=CC(=O)N)C[C@@H](C(=O)NCCCCC)NC(=O)OC(C)(C)C)(c1ccccc1C(=O)O)C(=O)C(=O)O 5.9 75 N(c1c(ccc2c1cccc2)O)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 5.1 47 N(c1c(cc(cc1)CC(C(=O)NCCCCC(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)C)CC)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.0 79 N(c1c(cc(cc1)CC(C(=O)NCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)C)CC)(c1ccccc1C(=O)O)C(=O)C(=O)O 6.7 78 N(c1ccc(c2c1cccc2)CCC(=O)NCCCCOc1cccc(c1C(=O)OC)O)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 6.6 54 O1C(=CC(=N1)C(=O)O)c1c(cccc1)NCCO 3.0 33 N1(c2c(ccc(c2)C2=CC(=NO2)C(=O)O)C=C1)CCOc1c(c(ccc1)O)C(=O)OC 4.3 39 N(c1c(cc(cc1)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O)C(=O)NCCCCC)C=CC(=O)N)(c1ccccc1C(=O)O)C(=O)C(=O)O 7.7 78 N(c1c(cc(cc1)CC(C(=O)NCCCCC(=O)NC1CCCCC1)NC(=O)C)CC)(c1ccccc1C(=O)O)C(=O)C(=O)O 5.4 49 O1C(=CC(=N1)C(=O)O)c1cccc(c1)NC(=O)CCC 3.9 34 N(c1c(cccc1)Cc1ccccc1)(c1ccccc1C(=O)O)C(=O)C(=O)O 4.6 49 N(c1ccccc1C(=O)O)(c1cccc(c1)OC)C(=O)C(=O)O 3.8 46 N(c1c(cc(cc1)CC(C(=O)NCCCCOc1c(c(ccc1)O)C(=O)OC)NC(=O)C)CC)(c1ccccc1C(=O)O)C(=O)C(=O)O 7.9 71 N(c1cccc2c1cc(cc2)O)(c1c(ccc(c1)C#N)C(=O)O)C(=O)C(=O)O 5.4 67 N(c1c(cc(cc1)CC(C(=O)NCCCCC(=O)N[C@@H](CCSCC)C(=O)O)NC(=O)C)CC)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 6.9 69 N(c1cccc2c1cc(cc2)O)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 4.6 47 N(c1c(cccc1)C(=O)O)(c1ccc(cc1)C[C@@H](C(=O)NCCCCOc1c(c(ccc1)O)C(=O)OC)NC(=O)OCC=C)C(=O)C(=O)O 6.9 82 O1C(=CC(=N1)C(=O)O)c1cccc(c1)C=CCOc1cccc(c1C(=O)OC)O 5.2 52 O(c1c(c(ccc1)O)C(=O)OC)C[C@@H]1[C@H](c2cccc(c2)C2=CC(=NO2)C(=O)O)C1 4.6 46 O1C(=CC(=N1)C(=O)O)c1cc(c(cc1)NC(=O)C)NC(=O)CCC 3.6 50 N(c1ccccc1C(=O)O)(c1ccc(cc1CC)CC1N(C(=O)C(=O)N(C1=O)CCCCC)C(=O)C)C(=O)C(=O)O 5.3 72 O1C(=CC(=N1)C(=O)O)c1cccc(c1)C=CC(Oc1cccc(c1C(=O)OC)O)CO 4.3 52 N(c1cccc2c1CCCC2)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 4.1 48 N(c1c(cc(cc1)CC(C(=O)NCc1ccc(cc1)[N+](=O)[O-])NC(=O)C)CCO)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 6.6 63 N(c1c(cccc1)N1CCC(CO)CC1)(c1ccccc1C(=O)O)C(=O)C(=O)O 4.9 42 O1C(=CC(=N1)C(=O)O)c1cccc(c1)NC(=O)OC(C)(C)C 3.7 29 N(c1ccc(c2ccccc12)CC(C(=O)NCc1ccc(cc1)S(=O)(=O)C)NC(=O)OC)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 6.2 58 O(c1cccc(c1C(=O)OC)O)CCCCNC(=O)C(Cc1cc(c(cc1)OCC(=O)O)O)NC(=O)C 5.1 48 N(c1ccc(cc1CC)CC(C(=O)NCCCCOc1cc(cc(c1C(=O)OC)O)Cl)NC(=O)C)(c1c(cccc1)C(=O)O)C(=O)C(=O)O 7.4 72