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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
L.T.I.Mef.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 95 | 46 | 8,251 | 3,594 | -139.1568 | 36.001 | 298.15 | 0.812 | 13.574 | -4.047 |
MeW.G.N.G.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 76 | 43 | 1,226 | 728 | -128.06935 | 20.291 | 298.15 | 1.14 | 10.548 | -3.145 |
L.I.S.MeF.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 91 | 42 | 7,145 | 2,621 | -130.59992 | 14.3 | 298.15 | 0.601 | 13.855 | -4.131 |
MeT.p.W.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 43 | 1,708 | 731 | -130.8911 | 33.933 | 298.15 | 0.752 | 11.14 | -3.321 |
G.Y.Y.N.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC1=O | 5 | 70 | 40 | 1,057 | 727 | -121.23685 | 12.973 | 298.15 | 1.028 | 9.685 | -2.887 |
f.A.s.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 75 | 41 | 2,114 | 1,069 | -121.56499 | 12.216 | 298.15 | 0.752 | 12.323 | -3.674 |
W.V.MeC.MeW.MeT | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)N(C)C1=O | 5 | 98 | 51 | 2,141 | 765 | -151.54682 | 57.802 | 298.15 | 0.26 | 11.453 | -3.415 |
MeI.Mei.Mes.MeY.MeL | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 104 | 47 | 11,568 | 2,232 | -147.32885 | 23.612 | 298.15 | 0.527 | 15.95 | -4.755 |
MeV.Mei.G.L.MeV | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 86 | 37 | 5,421 | 304 | -117.96591 | 31.351 | 298.15 | 0.302 | 15.743 | -4.694 |
N.T.Met.Met.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 39 | 4,306 | 1,249 | -127.17016 | 4.986 | 298.15 | 0.461 | 13.639 | -4.066 |
C.F.A.C.Y | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 73 | 40 | 3,229 | 2,275 | -120.32319 | 4.424 | 298.15 | 1.059 | 12.94 | -3.858 |
MeA.A.F.T.Q | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 38 | 1,733 | 324 | -118.10261 | 79.917 | 298.15 | 0.304 | 10.908 | -3.252 |
MeN.T.Q.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 42 | 1,528 | 328 | -135.20986 | 67.199 | 298.15 | 0.27 | 9.925 | -2.959 |
l.W.Q.V.V | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 45 | 2,977 | 885 | -137.61587 | 88.263 | 298.15 | 0.09 | 13.526 | -4.033 |
W.Q.S.S.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 83 | 46 | 339 | 307 | -138.45465 | 22.939 | 298.15 | 0.736 | 6.764 | -2.017 |
i.G.T.T.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 70 | 33 | 2,353 | 827 | -107.114 | 19.257 | 298.15 | 0.511 | 12.487 | -3.723 |
L.S.n.S.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 36 | 1,309 | 751 | -116.93079 | 14.926 | 298.15 | 0.685 | 10.438 | -3.112 |
V.w.Q.y.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 53 | 1,094 | 437 | -155.63722 | 33.356 | 298.15 | 0.426 | 10.358 | -3.088 |
S.Y.P.C.C | O=C1N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 5 | 68 | 37 | 1,255 | 946 | -114.82103 | 2.336 | 298.15 | 0.703 | 11.197 | -3.338 |
Y.W.L.P.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 92 | 48 | 1,606 | 865 | -143.63862 | 15.288 | 298.15 | 0.697 | 12.458 | -3.714 |
q.P.Mel.Q.A | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 80 | 39 | 1,368 | 458 | -123.63569 | 28.717 | 298.15 | 0.388 | 11.425 | -3.406 |
W.G.MeY.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 2,586 | 1,409 | -138.31032 | 33.396 | 298.15 | 0.555 | 12.201 | -3.638 |
s.s.S.Meq.L | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O | 5 | 72 | 36 | 996 | 356 | -117.67049 | 42.835 | 298.15 | 0.322 | 9.309 | -2.776 |
MeG.A.P.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 77 | 39 | 2,174 | 768 | -117.43206 | 15.515 | 298.15 | 0.621 | 12.955 | -3.863 |
N.S.N.T.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 76 | 41 | 967 | 425 | -128.65818 | 30.04 | 298.15 | 0.774 | 9.55 | -2.847 |
F.Q.G.Q.W | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 47 | 284 | 212 | -139.99674 | 16.877 | 298.15 | 0.745 | 7.409 | -2.209 |
Mei.Men.MeC.P.I | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 86 | 40 | 7,082 | 1,402 | -126.70597 | 29.381 | 298.15 | 0.668 | 13.019 | -3.882 |
Y.w.w.P.Mew | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 110 | 62 | 2,397 | 1,737 | -175.33287 | 6.356 | 298.15 | 0.824 | 11.796 | -3.517 |
V.N.T.Mes.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 38 | 2,047 | 415 | -123.26926 | 38.575 | 298.15 | 0.273 | 11.634 | -3.469 |
A.MeN.P.W.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 5 | 84 | 43 | 1,375 | 441 | -130.26769 | 48.228 | 298.15 | 0.446 | 10.858 | -3.237 |
A.F.s.L.N | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 38 | 1,729 | 976 | -118.09498 | 23.29 | 298.15 | 0.654 | 11.773 | -3.51 |
Y.C.G.Mei.MeF | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 5 | 84 | 43 | 4,013 | 1,244 | -129.74266 | 12.934 | 298.15 | 0.778 | 13.782 | -4.109 |
MeN.s.MeN.MeA.Mef | C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 81 | 42 | 4,606 | 1,259 | -130.91541 | 12.302 | 298.15 | 0.583 | 13.886 | -4.14 |
G.G.T.S.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 59 | 32 | 292 | 140 | -99.82875 | 70.274 | 298.15 | 0.463 | 5.813 | -1.733 |
s.P.Y.F.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 5 | 80 | 44 | 2,116 | 1,549 | -132.88536 | 6.683 | 298.15 | 1.25 | 10.941 | -3.262 |
P.P.W.Q.Meq | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 5 | 89 | 47 | 965 | 612 | -142.08321 | 6.551 | 298.15 | 0.691 | 9.913 | -2.955 |
Mes.C.V.N.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 34 | 983 | 339 | -110.51694 | 26.975 | 298.15 | 0.422 | 10.329 | -3.08 |
C.Met.W.Met.N | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 83 | 44 | 3,281 | 1,588 | -136.32092 | 18.682 | 298.15 | 0.599 | 12.454 | -3.713 |
G.S.Y.Y.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 74 | 42 | 469 | 320 | -128.47039 | 18.152 | 298.15 | 0.792 | 8.8 | -2.624 |
MeQ.P.W.S.Mes | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]1CO | 5 | 83 | 44 | 1,811 | 1,022 | -135.21505 | 21.529 | 298.15 | 0.809 | 10.127 | -3.019 |
L.F.L.W.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 47 | 10,398 | 6,566 | -139.74422 | 1.337 | 298.15 | 0.955 | 14.969 | -4.463 |
I.A.T.A.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 60 | 29 | 2,019 | 410 | -93.54521 | 20.172 | 298.15 | 0.656 | 12.382 | -3.692 |
W.Q.Q.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 44 | 952 | 490 | -134.60596 | 9.499 | 298.15 | 0.585 | 10.998 | -3.279 |
MeL.l.Y.l.P | CC(C)C[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 44 | 9,087 | 3,764 | -135.94298 | 21.368 | 298.15 | 0.76 | 15.342 | -4.574 |
C.MeS.MeG.MeG.Y | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CO)C(=O)N(C)CC1=O | 5 | 66 | 35 | 959 | 181 | -109.42323 | 36.632 | 298.15 | 0.151 | 10.131 | -3.021 |
L.Y.Mei.C.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 97 | 49 | 5,397 | 3,248 | -146.98951 | 11.087 | 298.15 | 0.755 | 13.19 | -3.933 |
P.Meq.S.G.Met | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1C | 5 | 69 | 35 | 981 | 259 | -112.59558 | 47.645 | 298.15 | 0.165 | 8.499 | -2.534 |
I.W.T.P.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 48 | 2,647 | 1,202 | -143.63165 | 4.16 | 298.15 | 0.656 | 13.082 | -3.9 |
I.I.T.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 87 | 38 | 4,889 | 1,576 | -122.04532 | 36.747 | 298.15 | 0.285 | 13.332 | -3.975 |
MeS.N.P.L.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 37 | 3,037 | 562 | -118.03164 | 18.141 | 298.15 | 0.618 | 12.998 | -3.875 |
Y.Q.Q.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 1,743 | 998 | -137.35347 | 9.56 | 298.15 | 0.527 | 11.523 | -3.436 |
C.Mes.P.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC1=O | 5 | 68 | 33 | 2,197 | 945 | -105.28003 | 19.492 | 298.15 | 0.729 | 12.373 | -3.689 |
G.P.s.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 70 | 33 | 3,435 | 1,759 | -105.20029 | 5.72 | 298.15 | 0.75 | 12.769 | -3.807 |
Y.L.F.F.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 47 | 4,318 | 2,082 | -138.22275 | 29.472 | 298.15 | 1.046 | 12.975 | -3.869 |
MeW.Mey.MeW.Mes.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 111 | 58 | 8,135 | 3,254 | -170.43564 | 15.566 | 298.15 | 0.593 | 14.539 | -4.335 |
N.S.P.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 63 | 34 | 224 | 109 | -108.69477 | 51.321 | 298.15 | 0.668 | 5.748 | -1.714 |
C.MeN.MeT.MeT.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 76 | 38 | 3,373 | 570 | -124.08364 | 34.439 | 298.15 | 0.504 | 12.672 | -3.778 |
N.MeL.L.V.MeG | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 81 | 37 | 5,292 | 869 | -118.1457 | 72.346 | 298.15 | 0.369 | 12.49 | -3.724 |
Mev.MeY.A.S.N | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 78 | 40 | 1,807 | 313 | -125.33936 | 33.826 | 298.15 | 0.401 | 12.124 | -3.615 |
F.F.I.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 89 | 44 | 7,262 | 3,420 | -131.99966 | 6.186 | 298.15 | 0.894 | 14.142 | -4.216 |
P.C.N.Mel.A | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 71 | 35 | 1,593 | 407 | -110.88192 | 48.447 | 298.15 | 0.503 | 10.128 | -3.02 |
T.Q.n.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 40 | 1,003 | 380 | -128.87547 | 31.971 | 298.15 | 0.454 | 10.466 | -3.121 |
T.T.P.W.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 39 | 557 | 263 | -119.23263 | 24.115 | 298.15 | 0.809 | 9.9 | -2.952 |
C.C.W.S.MeW | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 84 | 47 | 1,431 | 1,106 | -138.9641 | 4.865 | 298.15 | 0.845 | 11.023 | -3.287 |
Q.L.W.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 46 | 3,645 | 1,731 | -139.76819 | 27.926 | 298.15 | 0.463 | 12.811 | -3.819 |
Mew.P.S.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 90 | 44 | 3,723 | 2,094 | -134.16685 | 26.673 | 298.15 | 0.605 | 12.573 | -3.749 |
Y.T.G.s.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)CNC1=O | 5 | 70 | 38 | 417 | 192 | -119.90858 | 24.129 | 298.15 | 0.668 | 8.625 | -2.572 |
S.V.N.MeQ.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 36 | 513 | 55 | -116.04402 | 79.244 | 298.15 | 0.113 | 8.483 | -2.529 |
n.MeF.MeG.Mel.MeW | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N1C | 5 | 96 | 49 | 6,805 | 1,852 | -146.15882 | 28.382 | 298.15 | 0.738 | 14.934 | -4.453 |
F.V.N.P.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 39 | 972 | 271 | -119.4382 | 27.628 | 298.15 | 0.683 | 9.938 | -2.963 |
c.w.MeW.c.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O | 5 | 87 | 48 | 2,023 | 1,430 | -142.13606 | 22.633 | 298.15 | 0.836 | 10.117 | -3.016 |
C.A.MeF.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 37 | 2,853 | 418 | -112.93715 | 13.484 | 298.15 | 0.69 | 13.508 | -4.027 |
N.Q.P.A.l | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 37 | 534 | 100 | -117.30305 | 52.155 | 298.15 | 0.559 | 9.623 | -2.869 |
q.c.T.P.F | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 40 | 818 | 426 | -123.5086 | 13.297 | 298.15 | 0.616 | 9.272 | -2.764 |
V.Q.a.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 69 | 33 | 945 | 224 | -105.48099 | 72.676 | 298.15 | 0.31 | 10.608 | -3.163 |
MeT.Y.MeS.t.Y | C[C@H](O)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 46 | 3,576 | 1,609 | -142.7766 | 20.62 | 298.15 | 0.713 | 13.083 | -3.901 |
P.Y.Q.I.s | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 5 | 82 | 42 | 1,744 | 1,181 | -130.66429 | 25.467 | 298.15 | 0.839 | 10.291 | -3.068 |
S.L.L.F.Q | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 86 | 42 | 4,008 | 1,413 | -130.76415 | 30.128 | 298.15 | 0.552 | 13.382 | -3.99 |
F.V.T.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 40 | 2,602 | 310 | -123.25873 | 19.009 | 298.15 | 0.279 | 13.622 | -4.062 |
F.V.A.N.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 76 | 38 | 1,080 | 256 | -117.19927 | 68.554 | 298.15 | 0.255 | 11.872 | -3.54 |
T.S.I.c.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 77 | 36 | 5,675 | 2,977 | -116.68765 | 26.233 | 298.15 | 0.783 | 12.836 | -3.827 |
V.A.V.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 81 | 38 | 3,656 | 1,390 | -117.03671 | 32.042 | 298.15 | 0.591 | 13.829 | -4.123 |
G.L.MeG.MeF.T | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C1=O | 5 | 73 | 36 | 3,908 | 1,036 | -111.59939 | 57.539 | 298.15 | 0.479 | 12.652 | -3.772 |
T.T.W.t.F | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 46 | 2,049 | 1,058 | -139.20286 | 32.882 | 298.15 | 0.62 | 11.23 | -3.348 |
N.MeT.S.MeA.C | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 66 | 34 | 1,763 | 563 | -110.51908 | 48.177 | 298.15 | 0.487 | 10.507 | -3.133 |
N.T.P.i.N | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 38 | 1,581 | 676 | -121.36229 | 12.968 | 298.15 | 0.402 | 11.357 | -3.386 |
Q.MeN.S.V.c | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 5 | 72 | 37 | 2,609 | 1,281 | -119.28781 | 20.721 | 298.15 | 0.74 | 11.347 | -3.383 |
T.Met.Mew.G.G | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 72 | 38 | 2,533 | 696 | -117.06931 | 46.383 | 298.15 | 0.633 | 11.876 | -3.541 |
Q.T.Mes.Mes.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 66 | 34 | 1,048 | 461 | -111.3313 | 37.394 | 298.15 | 0.437 | 9.56 | -2.85 |
P.W.I.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 48 | 3,720 | 2,075 | -142.73436 | 23.26 | 298.15 | 0.735 | 13.279 | -3.959 |
N.f.MeF.F.Y | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 98 | 54 | 1,593 | 768 | -156.44306 | 17.131 | 298.15 | 0.676 | 11.994 | -3.576 |
Y.S.F.N.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 45 | 1,171 | 855 | -137.22397 | 14.835 | 298.15 | 0.899 | 9.559 | -2.85 |
Y.Q.S.G.C | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 67 | 37 | 567 | 445 | -115.91722 | 25.355 | 298.15 | 1.02 | 7.52 | -2.242 |
N.I.V.T.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 39 | 2,345 | 549 | -125.54087 | 25.626 | 298.15 | 0.58 | 13.026 | -3.884 |
N.MeC.Y.A.T | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 39 | 1,869 | 519 | -122.257 | 12.422 | 298.15 | 0.437 | 11.996 | -3.577 |
c.MeI.W.c.MeI | CC[C@H](C)[C@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N1C | 5 | 90 | 44 | 4,155 | 1,823 | -134.43511 | 20.917 | 298.15 | 0.791 | 12.98 | -3.87 |
Q.Mec.s.MeS.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CO)NC(=O)[C@H]1CS | 5 | 67 | 35 | 1,387 | 674 | -113.75782 | 19.052 | 298.15 | 0.817 | 10.396 | -3.1 |
Mev.V.Q.Mev.P | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 39 | 4,818 | 628 | -123.46951 | 14.074 | 298.15 | 0.724 | 14.207 | -4.236 |
T.Q.I.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 36 | 1,672 | 502 | -115.87831 | 27.394 | 298.15 | 0.174 | 11.856 | -3.535 |
F.W.Mey.N.N | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 96 | 54 | 1,025 | 463 | -158.96127 | 12.699 | 298.15 | 0.782 | 11.657 | -3.476 |
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