sequence stringlengths 7 23 | smiles stringlengths 28 167 | num_monomers int64 4 6 | num_atoms int64 28 136 | num_heavy_atoms int64 16 74 | totalconfs int64 6 17.6k | uniqueconfs int64 1 12.3k | lowestenergy float64 -212.72 -51.3 | poplowestpct float64 0.17 100 | temperature float64 298 298 | ensembleenergy float64 0 1.91 | ensembleentropy float64 0.28 17.3 | ensemblefreeenergy float64 -5.16 -0.08 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.I.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 67 | 35 | 1,605 | 602 | -104.15876 | 19.202 | 298.15 | 0.549 | 11.662 | -3.477 |
S.W.G.MeF | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 65 | 36 | 466 | 244 | -105.55156 | 24.19 | 298.15 | 0.771 | 8.961 | -2.672 |
Met.T.MeS.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 64 | 30 | 3,928 | 971 | -98.33121 | 14.911 | 298.15 | 0.516 | 13.796 | -4.113 |
N.T.Mew.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 76 | 42 | 645 | 235 | -125.63117 | 44.504 | 298.15 | 0.44 | 8.588 | -2.56 |
P.MeI.G.MeI | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N1C | 4 | 65 | 29 | 3,322 | 111 | -91.45944 | 27.405 | 298.15 | 0.445 | 13.819 | -4.12 |
P.MeC.Q.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CS | 4 | 59 | 30 | 411 | 178 | -93.86444 | 12.492 | 298.15 | 0.755 | 8.846 | -2.637 |
I.L.G.Men | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 29 | 2,551 | 384 | -92.63213 | 26.887 | 298.15 | 0.507 | 12.887 | -3.842 |
MeN.Mel.P.MeN | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 70 | 34 | 3,090 | 350 | -107.61507 | 23.032 | 298.15 | 0.466 | 13.759 | -4.102 |
Mef.A.Y.A | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 34 | 1,258 | 195 | -100.99245 | 26.627 | 298.15 | 0.316 | 12.655 | -3.773 |
T.L.S.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 993 | 218 | -81.60201 | 29.552 | 298.15 | 0.516 | 10.462 | -3.119 |
V.I.F.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 38 | 2,995 | 544 | -112.75059 | 44.186 | 298.15 | 0.407 | 13.239 | -3.947 |
T.W.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 1,621 | 777 | -107.39949 | 22.971 | 298.15 | 0.704 | 11.822 | -3.525 |
Mes.N.F.a | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 58 | 31 | 850 | 178 | -95.75181 | 45.757 | 298.15 | 0.575 | 9.22 | -2.749 |
Mec.N.L.Meq | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 67 | 33 | 2,087 | 473 | -105.5431 | 44.168 | 298.15 | 0.494 | 11.307 | -3.371 |
Mef.T.G.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 4 | 67 | 35 | 1,528 | 145 | -104.14606 | 37.197 | 298.15 | 0.438 | 11.921 | -3.554 |
s.MeQ.MeQ.MeT | C[C@@H](O)[C@H]1C(=O)N[C@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 68 | 34 | 2,785 | 498 | -110.42412 | 34.966 | 298.15 | 0.637 | 11.949 | -3.563 |
Y.n.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 34 | 2,416 | 1,193 | -105.34624 | 11.739 | 298.15 | 0.963 | 12.72 | -3.793 |
Mel.A.S.G | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1C | 4 | 50 | 24 | 1,200 | 178 | -77.53445 | 23.507 | 298.15 | 0.241 | 11.976 | -3.571 |
T.Y.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 30 | 750 | 200 | -93.34066 | 41.988 | 298.15 | 0.438 | 10.362 | -3.089 |
P.G.L.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 792 | 266 | -78.87649 | 22.911 | 298.15 | 0.979 | 10.573 | -3.152 |
W.Mei.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 87 | 40 | 7,396 | 1,527 | -121.43969 | 27.69 | 298.15 | 0.607 | 15.87 | -4.732 |
Y.C.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 32 | 2,193 | 999 | -99.74497 | 7.015 | 298.15 | 0.787 | 12.675 | -3.779 |
I.N.Mel.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 77 | 34 | 7,078 | 1,293 | -108.46633 | 55.988 | 298.15 | 0.529 | 14.163 | -4.223 |
F.W.W.Mef | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 91 | 51 | 2,810 | 1,600 | -142.1772 | 15.858 | 298.15 | 1.207 | 12.635 | -3.767 |
I.Q.L.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 33 | 3,582 | 1,682 | -105.46286 | 39.085 | 298.15 | 0.691 | 11.788 | -3.515 |
P.S.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 36 | 294 | 288 | -108.82782 | 35.272 | 298.15 | 0.919 | 5.152 | -1.536 |
G.L.S.W | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 32 | 1,114 | 648 | -97.00052 | 21.037 | 298.15 | 0.913 | 10.517 | -3.136 |
p.MeG.p.p | CN1CC(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C1=O | 4 | 52 | 26 | 33 | 14 | -79.94129 | 25.826 | 298.15 | 0.173 | 5.454 | -1.626 |
L.V.N.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 30 | 1,952 | 438 | -94.79797 | 57.723 | 298.15 | 0.537 | 10.99 | -3.277 |
Mes.Mec.G.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H]1CO | 4 | 59 | 32 | 1,682 | 709 | -97.07458 | 5.151 | 298.15 | 0.69 | 12.572 | -3.748 |
P.Y.L.MeT | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 71 | 35 | 3,322 | 571 | -108.16618 | 20.671 | 298.15 | 0.679 | 13.751 | -4.1 |
V.Mec.A.f | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 60 | 30 | 2,165 | 291 | -91.61079 | 27.73 | 298.15 | 0.545 | 13.051 | -3.891 |
Mel.Mel.c.Mel | CC(C)C[C@@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 4 | 77 | 33 | 7,158 | 904 | -105.21627 | 29.939 | 298.15 | 0.447 | 15.108 | -4.505 |
P.f.Mew.Mel | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 83 | 42 | 3,782 | 817 | -122.6419 | 15.587 | 298.15 | 0.604 | 14.365 | -4.283 |
MeS.MeL.C.T | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 61 | 29 | 2,149 | 602 | -94.34398 | 31.573 | 298.15 | 0.49 | 11.157 | -3.326 |
MeS.Met.y.F | C[C@H](O)[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 72 | 38 | 2,611 | 674 | -115.45179 | 13.783 | 298.15 | 0.683 | 13.043 | -3.889 |
Mei.C.C.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 68 | 35 | 5,128 | 2,937 | -105.75861 | 5.808 | 298.15 | 1.031 | 14.041 | -4.186 |
G.f.MeG.G | CN1CC(=O)NCC(=O)NCC(=O)N[C@H](Cc2ccccc2)C1=O | 4 | 44 | 24 | 86 | 26 | -72.52316 | 37.404 | 298.15 | 0.156 | 6.036 | -1.8 |
l.Y.N.q | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 1,361 | 745 | -114.93213 | 13.217 | 298.15 | 0.435 | 10.24 | -3.053 |
c.Q.F.P | NC(=O)CC[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 33 | 585 | 424 | -100.26084 | 39.633 | 298.15 | 1.034 | 6.68 | -1.992 |
P.C.y.S | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H]1CS | 4 | 57 | 31 | 747 | 492 | -95.57277 | 18.791 | 298.15 | 1.111 | 8.423 | -2.511 |
w.S.Met.S | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 63 | 34 | 1,528 | 752 | -105.12952 | 18.019 | 298.15 | 0.863 | 10.661 | -3.179 |
C.L.A.N | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 54 | 27 | 2,079 | 658 | -86.38102 | 23.884 | 298.15 | 0.732 | 10.808 | -3.222 |
A.T.Mew.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 36 | 2,352 | 1,119 | -109.83172 | 9.455 | 298.15 | 0.379 | 11.577 | -3.452 |
A.A.MeQ.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 4 | 61 | 32 | 1,343 | 284 | -98.93262 | 29.206 | 298.15 | 0.425 | 10.622 | -3.167 |
N.MeQ.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 31 | 820 | 292 | -100.92674 | 49.757 | 298.15 | 0.638 | 7.89 | -2.352 |
G.N.Men.P | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 4 | 52 | 28 | 339 | 142 | -88.61826 | 22.817 | 298.15 | 0.653 | 7.306 | -2.178 |
Met.Q.W.Y | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 79 | 43 | 2,188 | 1,222 | -128.79854 | 17.147 | 298.15 | 0.72 | 10.678 | -3.184 |
P.MeS.A.Mey | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 62 | 32 | 1,816 | 317 | -98.65473 | 25.76 | 298.15 | 0.593 | 12.005 | -3.579 |
MeY.MeW.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 81 | 42 | 3,871 | 774 | -123.56228 | 18.53 | 298.15 | 0.622 | 14.003 | -4.175 |
Mev.N.A.n | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 57 | 29 | 1,041 | 131 | -92.79644 | 50.444 | 298.15 | 0.422 | 10.375 | -3.093 |
A.P.G.MeN | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 48 | 25 | 279 | 45 | -78.95752 | 44.93 | 298.15 | 0.511 | 7.669 | -2.286 |
I.MeC.w.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C1=O | 4 | 74 | 38 | 2,568 | 1,179 | -115.34727 | 35.264 | 298.15 | 0.719 | 10.875 | -3.242 |
G.i.T.Mec | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 2,620 | 643 | -83.94822 | 18.222 | 298.15 | 0.669 | 12.999 | -3.876 |
P.T.V.F | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 977 | 182 | -97.75297 | 28.037 | 298.15 | 0.431 | 10.968 | -3.27 |
MeA.T.L.MeA | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 59 | 27 | 2,417 | 67 | -87.03982 | 36.205 | 298.15 | 0.36 | 14.129 | -4.213 |
F.L.C.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 34 | 2,702 | 1,529 | -104.43611 | 14.253 | 298.15 | 0.674 | 10.491 | -3.128 |
G.W.I.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 73 | 38 | 2,815 | 1,243 | -110.98659 | 30.64 | 298.15 | 0.72 | 12.278 | -3.661 |
C.Mel.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 30 | 5,360 | 1,945 | -95.71573 | 18.516 | 298.15 | 0.595 | 14.341 | -4.276 |
P.A.T.Q | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 28 | 160 | 26 | -89.36682 | 90.07 | 298.15 | 0.152 | 5.082 | -1.515 |
MeN.Q.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 934 | 309 | -108.79567 | 79.835 | 298.15 | 0.414 | 8.38 | -2.498 |
W.F.Mey.P | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 82 | 45 | 2,731 | 1,261 | -128.94725 | 6.172 | 298.15 | 1.021 | 13.318 | -3.971 |
Mey.Mey.MeG.L | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 77 | 39 | 4,626 | 777 | -117.73675 | 16.218 | 298.15 | 0.584 | 14.831 | -4.422 |
Mef.F.t.w | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 44 | 3,131 | 1,186 | -126.77959 | 20.256 | 298.15 | 0.821 | 12.733 | -3.796 |
V.Q.Men.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 30 | 1,110 | 190 | -95.96683 | 27.023 | 298.15 | 0.368 | 10.306 | -3.073 |
MeY.Y.A.N | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 38 | 1,876 | 700 | -114.73274 | 27.874 | 298.15 | 0.781 | 10.088 | -3.008 |
V.F.L.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 65 | 31 | 2,022 | 270 | -94.69836 | 15.005 | 298.15 | 0.432 | 13.53 | -4.034 |
L.f.F.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 3,004 | 1,025 | -106.49656 | 4.875 | 298.15 | 0.617 | 14.206 | -4.236 |
C.A.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 26 | 2,060 | 349 | -83.95321 | 11.832 | 298.15 | 0.586 | 13.313 | -3.969 |
MeW.MeN.N.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 44 | 1,299 | 442 | -131.22831 | 29.978 | 298.15 | 0.73 | 10.466 | -3.121 |
G.P.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 45 | 23 | 127 | 15 | -73.36558 | 79.726 | 298.15 | 0.204 | 5.499 | -1.639 |
W.t.N.t | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 36 | 2,107 | 1,096 | -110.73525 | 17.477 | 298.15 | 1.094 | 11.495 | -3.427 |
Q.V.G.F | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 60 | 31 | 1,206 | 429 | -94.8563 | 36.35 | 298.15 | 0.874 | 10.177 | -3.034 |
S.P.L.A | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 1,184 | 284 | -82.86261 | 18.764 | 298.15 | 0.603 | 10.956 | -3.266 |
N.N.S.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 50 | 28 | 283 | 282 | -91.42043 | 45.139 | 298.15 | 1.068 | 5.158 | -1.538 |
W.A.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 34 | 1,653 | 517 | -102.44087 | 41.817 | 298.15 | 0.501 | 12.537 | -3.738 |
F.Met.T.a | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 61 | 31 | 2,058 | 318 | -96.49577 | 24.752 | 298.15 | 0.282 | 13.035 | -3.887 |
V.S.Mei.MeG | CC[C@@H](C)[C@@H]1C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 59 | 27 | 2,234 | 169 | -87.03298 | 21.602 | 298.15 | 0.325 | 12.886 | -3.842 |
L.L.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 36 | 5,451 | 1,712 | -111.44022 | 14.284 | 298.15 | 0.731 | 15.052 | -4.488 |
T.MeN.w.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 66 | 36 | 738 | 317 | -110.73393 | 46.908 | 298.15 | 0.679 | 8.143 | -2.428 |
T.MeG.t.Mes | C[C@H](O)[C@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 52 | 26 | 1,492 | 203 | -85.66968 | 27.364 | 298.15 | 0.713 | 12.132 | -3.617 |
G.G.N.F | NC(=O)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 48 | 27 | 96 | 55 | -82.1855 | 35.15 | 298.15 | 0.451 | 4.966 | -1.481 |
C.G.P.Mef | CN1C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 4 | 55 | 29 | 490 | 183 | -87.42658 | 13.572 | 298.15 | 0.652 | 9.712 | -2.896 |
N.I.MeA.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)N(C)C1=O | 4 | 53 | 26 | 1,501 | 175 | -83.12958 | 32.03 | 298.15 | 0.507 | 11.608 | -3.461 |
G.I.T.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 27 | 1,685 | 313 | -87.04085 | 18.537 | 298.15 | 0.478 | 12.638 | -3.768 |
c.Mes.Y.W | CN1C(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 4 | 70 | 39 | 1,375 | 895 | -116.04301 | 11.222 | 298.15 | 0.981 | 11.747 | -3.502 |
P.i.L.y | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 35 | 3,937 | 977 | -107.26905 | 18.166 | 298.15 | 0.592 | 14.385 | -4.289 |
T.MeV.L.P | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 30 | 1,507 | 222 | -95.5299 | 43.892 | 298.15 | 0.25 | 11.984 | -3.573 |
P.S.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 31 | 643 | 143 | -94.58143 | 22.902 | 298.15 | 0.468 | 10.123 | -3.018 |
N.A.W.F | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 38 | 987 | 618 | -111.15221 | 11.169 | 298.15 | 0.809 | 10.263 | -3.06 |
l.W.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 78 | 37 | 3,426 | 1,077 | -111.94253 | 26.687 | 298.15 | 0.52 | 14.277 | -4.257 |
Y.Y.Mes.MeC | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H]1CO | 4 | 70 | 38 | 2,959 | 1,011 | -115.54286 | 11.159 | 298.15 | 0.979 | 13.256 | -3.952 |
N.Q.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 707 | 307 | -99.21111 | 36.07 | 298.15 | 0.677 | 8.66 | -2.582 |
V.Y.l.Meq | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 76 | 37 | 3,325 | 1,042 | -114.76681 | 11.785 | 298.15 | 0.475 | 13.525 | -4.032 |
Q.C.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 33 | 494 | 240 | -102.17253 | 57.763 | 298.15 | 0.383 | 5.932 | -1.769 |
C.F.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 1,390 | 253 | -94.77636 | 29.778 | 298.15 | 0.475 | 12.315 | -3.672 |
G.V.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 58 | 26 | 1,525 | 85 | -82.97757 | 36.015 | 298.15 | 0.39 | 12.065 | -3.597 |
L.MeG.Y.MeY | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 4 | 74 | 38 | 4,735 | 668 | -114.57067 | 12.265 | 298.15 | 0.811 | 15.32 | -4.568 |
G.q.MeC.C | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CS | 4 | 49 | 26 | 934 | 536 | -83.28878 | 18.505 | 298.15 | 0.895 | 8.534 | -2.544 |
F.T.Q.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 39 | 2,485 | 752 | -116.9799 | 20.835 | 298.15 | 0.608 | 11.905 | -3.549 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.