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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C.T.A.W.S | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 70 | 38 | 1,247 | 858 | -117.15286 | 20.666 | 298.15 | 0.512 | 9.211 | -2.746 |
q.n.G.q.p | NC(=O)CC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 69 | 37 | 115 | 115 | -117.46389 | 60.669 | 298.15 | 0.461 | 2.537 | -0.756 |
L.W.W.F.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 97 | 52 | 3,215 | 1,498 | -149.63253 | 35.45 | 298.15 | 0.359 | 10.932 | -3.259 |
C.P.L.F.A | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 37 | 1,815 | 594 | -112.93869 | 21.465 | 298.15 | 0.486 | 10.73 | -3.199 |
G.N.I.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 66 | 32 | 1,820 | 633 | -102.30266 | 25.318 | 298.15 | 0.631 | 12.014 | -3.582 |
MeY.MeT.L.I.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 106 | 52 | 8,287 | 2,065 | -157.30812 | 28.22 | 298.15 | 0.731 | 14.507 | -4.325 |
T.A.Y.P.MeY | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 44 | 1,691 | 317 | -133.63829 | 15.502 | 298.15 | 0.568 | 12.219 | -3.643 |
W.C.Mei.Mei.P | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 93 | 45 | 5,431 | 2,114 | -136.50477 | 12.741 | 298.15 | 0.709 | 13.888 | -4.141 |
L.F.Met.P.MeC | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 41 | 3,924 | 1,611 | -126.503 | 14.475 | 298.15 | 0.703 | 13.368 | -3.986 |
V.T.P.T.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 36 | 624 | 55 | -115.77472 | 73.959 | 298.15 | 0.226 | 9.492 | -2.83 |
S.A.W.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 83 | 41 | 3,231 | 1,607 | -125.67454 | 14.024 | 298.15 | 0.479 | 12.451 | -3.712 |
T.G.F.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 35 | 3,711 | 1,565 | -108.43238 | 13.673 | 298.15 | 0.767 | 13.695 | -4.083 |
W.L.V.N.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 43 | 2,260 | 1,016 | -131.35398 | 57.359 | 298.15 | 0.527 | 11.28 | -3.363 |
S.MeV.A.MeY.c | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 75 | 38 | 3,500 | 979 | -118.92249 | 39.093 | 298.15 | 0.53 | 13.3 | -3.965 |
l.t.T.P.Q | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 78 | 38 | 997 | 312 | -122.10895 | 37.229 | 298.15 | 0.35 | 10.408 | -3.103 |
MeA.F.S.F.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 86 | 43 | 3,231 | 478 | -129.65397 | 31.449 | 298.15 | 0.485 | 14.023 | -4.181 |
a.Mef.N.i.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 45 | 2,883 | 1,034 | -136.16796 | 20.147 | 298.15 | 0.308 | 12.676 | -3.779 |
Mel.Mel.S.MeI.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 88 | 39 | 6,239 | 1,314 | -126.10317 | 26.656 | 298.15 | 0.511 | 13.505 | -4.026 |
S.W.Mes.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 87 | 43 | 3,065 | 1,496 | -132.90091 | 42.365 | 298.15 | 0.497 | 11.683 | -3.483 |
I.Y.MeS.MeY.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 102 | 54 | 5,298 | 1,856 | -160.44103 | 11.955 | 298.15 | 0.699 | 14.557 | -4.34 |
S.A.A.p.V | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 61 | 30 | 1,490 | 376 | -95.70533 | 16.728 | 298.15 | 0.462 | 11.718 | -3.494 |
G.c.MeC.A.c | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CS)NC(=O)CNC(=O)[C@@H](CS)NC1=O | 5 | 53 | 28 | 1,442 | 677 | -89.71577 | 16.853 | 298.15 | 0.882 | 10.625 | -3.168 |
Y.G.P.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 69 | 37 | 354 | 168 | -113.93723 | 22.506 | 298.15 | 0.648 | 8.331 | -2.484 |
S.A.V.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 32 | 768 | 63 | -102.04168 | 85.777 | 298.15 | 0.178 | 9.904 | -2.953 |
MeW.Mef.MeC.Mef.A | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 97 | 51 | 8,134 | 1,145 | -148.29956 | 9.652 | 298.15 | 0.695 | 15.97 | -4.761 |
MeS.Q.C.N.MeA | C[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 69 | 36 | 1,295 | 443 | -116.11509 | 50.871 | 298.15 | 0.418 | 9.056 | -2.7 |
n.P.Q.Mec.n | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1CS | 5 | 73 | 39 | 301 | 166 | -123.88147 | 17.581 | 298.15 | 0.39 | 6.945 | -2.071 |
W.Q.C.W.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 96 | 54 | 1,151 | 1,011 | -156.2062 | 4.78 | 298.15 | 0.74 | 9.9 | -2.952 |
MeW.Q.F.Y.G | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 92 | 51 | 1,337 | 761 | -149.29511 | 12.071 | 298.15 | 0.72 | 11.544 | -3.442 |
W.Q.MeQ.MeN.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CCC(N)=O | 5 | 89 | 48 | 1,267 | 708 | -147.51229 | 17.97 | 298.15 | 0.865 | 10.674 | -3.182 |
I.S.W.MeG.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 40 | 1,850 | 1,125 | -121.49581 | 17.046 | 298.15 | 0.573 | 11.384 | -3.394 |
N.MeI.N.L.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 90 | 45 | 2,545 | 1,161 | -140.43808 | 50.266 | 298.15 | 0.25 | 11.826 | -3.526 |
n.A.A.P.C | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 59 | 31 | 982 | 261 | -98.21335 | 16.42 | 298.15 | 0.584 | 9.901 | -2.952 |
P.T.Q.MeC.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 70 | 36 | 1,142 | 568 | -115.84316 | 28.808 | 298.15 | 0.812 | 9.557 | -2.85 |
L.W.Mes.W.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 48 | 1,648 | 844 | -141.97565 | 67.158 | 298.15 | 0.357 | 10.277 | -3.064 |
L.P.F.y.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 98 | 52 | 4,090 | 2,254 | -151.2918 | 15.261 | 298.15 | 1.099 | 12.494 | -3.725 |
Q.I.V.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 78 | 36 | 2,118 | 686 | -114.97756 | 75.159 | 298.15 | 0.188 | 11.903 | -3.549 |
MeT.G.S.S.MeY | C[C@@H](O)[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 70 | 37 | 1,417 | 407 | -117.46742 | 23.014 | 298.15 | 0.745 | 11.263 | -3.358 |
V.Y.C.S.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 45 | 2,390 | 1,539 | -135.21883 | 16.674 | 298.15 | 0.935 | 12.149 | -3.622 |
W.L.N.MeQ.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 97 | 50 | 1,870 | 843 | -153.76869 | 41.647 | 298.15 | 0.294 | 11.247 | -3.353 |
P.G.MeN.W.Q | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CC(N)=O | 5 | 79 | 43 | 673 | 426 | -130.42507 | 7.092 | 298.15 | 0.675 | 9.704 | -2.893 |
V.T.W.I.C | 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](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 84 | 42 | 3,675 | 1,544 | -128.92337 | 14.893 | 298.15 | 0.585 | 13.041 | -3.888 |
G.V.S.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 74 | 37 | 2,098 | 992 | -115.67603 | 46.039 | 298.15 | 0.433 | 11.827 | -3.526 |
l.N.Mec.w.A | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 42 | 4,070 | 1,794 | -128.18826 | 21.915 | 298.15 | 0.818 | 12.699 | -3.786 |
W.f.N.MeQ.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 50 | 1,266 | 465 | -149.49905 | 49.875 | 298.15 | 0.486 | 10.652 | -3.176 |
Y.G.MeF.W.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 94 | 50 | 3,202 | 1,163 | -145.96378 | 21.79 | 298.15 | 0.54 | 12.901 | -3.846 |
A.C.T.F.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 35 | 1,578 | 717 | -108.59419 | 25.461 | 298.15 | 0.802 | 10.497 | -3.13 |
p.T.i.Mef.Men | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 87 | 43 | 4,733 | 1,527 | -132.91308 | 6.722 | 298.15 | 0.668 | 14.278 | -4.257 |
t.T.A.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 74 | 36 | 1,551 | 430 | -116.78007 | 29.829 | 298.15 | 0.467 | 11.774 | -3.51 |
C.L.I.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 38 | 2,251 | 743 | -121.38929 | 82.499 | 298.15 | 0.154 | 13.197 | -3.935 |
Mev.p.f.Q.n | CC(C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 84 | 43 | 1,671 | 649 | -132.17995 | 56.573 | 298.15 | 0.567 | 9.647 | -2.876 |
V.S.C.W.p | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 76 | 40 | 1,731 | 1,313 | -121.58131 | 15.536 | 298.15 | 0.96 | 11.281 | -3.363 |
MeC.MeF.A.Q.Mey | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 46 | 3,542 | 1,207 | -139.40705 | 11.046 | 298.15 | 0.494 | 13.76 | -4.102 |
P.T.G.Q.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 66 | 34 | 420 | 155 | -108.61283 | 58.792 | 298.15 | 0.366 | 6.649 | -1.982 |
Y.W.F.Mey.Y | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 110 | 62 | 2,790 | 1,751 | -177.56478 | 12.231 | 298.15 | 0.744 | 12.799 | -3.816 |
MeA.y.Mec.MeW.y | C[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 96 | 52 | 3,263 | 1,147 | -153.29549 | 30.741 | 298.15 | 0.541 | 12.111 | -3.611 |
S.F.Y.A.Q | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 43 | 461 | 223 | -130.73015 | 34.713 | 298.15 | 0.579 | 8.978 | -2.677 |
I.N.C.P.t | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 36 | 1,512 | 822 | -114.94388 | 31.098 | 298.15 | 0.719 | 10.767 | -3.21 |
C.C.Y.MeY.MeV | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 86 | 45 | 5,448 | 1,710 | -137.07052 | 7.631 | 298.15 | 0.811 | 15.426 | -4.599 |
n.N.T.t.MeG | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)CN(C)C1=O | 5 | 66 | 35 | 1,227 | 482 | -113.77177 | 42.797 | 298.15 | 0.658 | 9.517 | -2.838 |
S.Y.W.W.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 5 | 101 | 58 | 2,137 | 1,770 | -167.23657 | 6.026 | 298.15 | 0.944 | 11.5 | -3.429 |
A.S.V.T.MeV | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 33 | 1,900 | 302 | -107.11292 | 52.71 | 298.15 | 0.386 | 12.277 | -3.66 |
I.A.G.MeW.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](C)NC1=O | 5 | 79 | 39 | 2,201 | 553 | -118.44674 | 70.787 | 298.15 | 0.323 | 12.083 | -3.603 |
T.P.S.MeG.T | C[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 63 | 32 | 1,115 | 357 | -103.83114 | 24.083 | 298.15 | 0.588 | 11.191 | -3.337 |
P.l.I.N.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 36 | 3,136 | 1,284 | -113.96697 | 29.534 | 298.15 | 0.494 | 12.137 | -3.619 |
Met.F.A.A.F | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 40 | 2,664 | 961 | -120.15654 | 39.034 | 298.15 | 0.709 | 12.304 | -3.669 |
C.MeA.T.S.n | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 63 | 33 | 2,310 | 1,277 | -107.35116 | 28.807 | 298.15 | 0.875 | 11.953 | -3.564 |
V.I.V.F.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 39 | 2,894 | 1,139 | -120.28026 | 33.242 | 298.15 | 0.483 | 12.862 | -3.835 |
C.Mes.F.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 40 | 846 | 337 | -125.41247 | 57.132 | 298.15 | 0.645 | 9.016 | -2.688 |
V.Q.P.Mew.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 43 | 665 | 145 | -130.27306 | 38.728 | 298.15 | 0.304 | 11.15 | -3.324 |
N.L.L.N.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 77 | 38 | 2,301 | 939 | -121.55277 | 53.245 | 298.15 | 0.569 | 11.862 | -3.537 |
P.Q.L.N.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 39 | 1,198 | 554 | -124.52945 | 38.141 | 298.15 | 0.55 | 10.299 | -3.071 |
Mef.N.Men.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 79 | 42 | 1,143 | 383 | -131.01076 | 71.163 | 298.15 | 0.302 | 9.245 | -2.756 |
G.N.W.A.T | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 38 | 405 | 193 | -116.34099 | 48.141 | 298.15 | 0.59 | 7.793 | -2.324 |
G.Q.F.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 69 | 37 | 626 | 380 | -115.00928 | 28.309 | 298.15 | 0.61 | 8.11 | -2.418 |
F.Y.Mes.T.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 83 | 44 | 1,950 | 671 | -135.52825 | 20.606 | 298.15 | 0.394 | 12.372 | -3.689 |
w.A.MeN.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 43 | 2,757 | 1,045 | -131.27671 | 42.888 | 298.15 | 0.417 | 13.116 | -3.911 |
Mey.Mec.n.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 76 | 40 | 2,723 | 1,250 | -125.41781 | 34.476 | 298.15 | 0.446 | 11.805 | -3.52 |
Q.P.V.MeA.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 5 | 77 | 38 | 1,438 | 360 | -120.46095 | 45.604 | 298.15 | 0.202 | 10.965 | -3.269 |
Mel.Mel.P.A.MeC | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 5 | 82 | 37 | 5,571 | 842 | -117.04664 | 30.441 | 298.15 | 0.682 | 13.646 | -4.069 |
p.P.Meq.F.Y | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CCC(N)=O | 5 | 89 | 47 | 1,960 | 1,204 | -140.47994 | 17.127 | 298.15 | 1.346 | 10.77 | -3.211 |
A.A.P.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 37 | 2,317 | 674 | -113.76886 | 18.866 | 298.15 | 0.628 | 12.641 | -3.769 |
A.C.P.W.MeG | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 69 | 37 | 501 | 236 | -111.18083 | 29.207 | 298.15 | 0.549 | 8.651 | -2.579 |
w.N.Q.Mel.T | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 91 | 47 | 1,752 | 732 | -145.00965 | 37.16 | 298.15 | 0.228 | 11.459 | -3.417 |
N.Mew.C.Q.P | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 83 | 45 | 786 | 519 | -136.84121 | 16.353 | 298.15 | 0.921 | 8.868 | -2.644 |
Mec.S.W.P.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]1CS | 5 | 80 | 43 | 1,303 | 946 | -131.24238 | 28.392 | 298.15 | 1.224 | 8.786 | -2.62 |
i.MeS.W.A.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O | 5 | 83 | 41 | 2,204 | 825 | -125.67817 | 29.572 | 298.15 | 0.386 | 12.893 | -3.844 |
n.V.W.Q.T | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 45 | 1,221 | 581 | -138.67457 | 30.577 | 298.15 | 0.523 | 10.578 | -3.154 |
C.A.F.L.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 37 | 4,570 | 1,955 | -113.94801 | 27.09 | 298.15 | 0.729 | 12.705 | -3.788 |
Y.Men.Men.W.P | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 5 | 93 | 51 | 1,390 | 479 | -152.56048 | 17.947 | 298.15 | 0.591 | 11.132 | -3.319 |
Q.Q.T.F.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 44 | 278 | 153 | -137.42844 | 32.811 | 298.15 | 0.499 | 7.444 | -2.219 |
C.F.N.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 83 | 41 | 3,480 | 1,833 | -126.77559 | 21.143 | 298.15 | 0.547 | 12.147 | -3.622 |
V.N.MeN.P.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 38 | 704 | 114 | -119.45122 | 33.5 | 298.15 | 0.349 | 9.814 | -2.926 |
F.T.F.Mey.t | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 49 | 2,612 | 1,035 | -146.35786 | 22.631 | 298.15 | 0.68 | 12.23 | -3.646 |
L.W.P.a.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 41 | 2,735 | 1,092 | -123.77157 | 20.201 | 298.15 | 0.5 | 12.919 | -3.852 |
L.I.W.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 45 | 5,636 | 3,148 | -136.43301 | 77.221 | 298.15 | 0.326 | 12.774 | -3.809 |
G.F.MeF.Q.MeF | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 90 | 48 | 2,765 | 865 | -140.63838 | 9.93 | 298.15 | 0.666 | 13.04 | -3.888 |
T.W.I.MeY.p | 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]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 95 | 49 | 2,581 | 970 | -146.80477 | 45.097 | 298.15 | 0.523 | 12.364 | -3.686 |
f.P.S.t.V | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 75 | 38 | 2,300 | 1,002 | -117.82956 | 27.158 | 298.15 | 0.777 | 12.013 | -3.582 |
P.MeN.L.F.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 39 | 1,277 | 240 | -119.35697 | 25.431 | 298.15 | 0.39 | 11.401 | -3.399 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.