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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeS.l.F.V.Mew | CC(C)C[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 96 | 48 | 4,964 | 2,410 | -143.72999 | 33.361 | 298.15 | 0.638 | 13.045 | -3.889 |
s.s.L.I.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 74 | 35 | 3,404 | 1,421 | -114.34117 | 44.712 | 298.15 | 0.554 | 10.876 | -3.243 |
s.P.L.T.A | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 68 | 33 | 2,178 | 758 | -106.10332 | 31.39 | 298.15 | 0.608 | 11.557 | -3.446 |
S.W.L.N.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 42 | 293 | 126 | -129.90413 | 18.689 | 298.15 | 0.345 | 8.85 | -2.639 |
c.P.T.W.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 70 | 38 | 924 | 674 | -115.24918 | 10.088 | 298.15 | 0.946 | 9.909 | -2.954 |
N.Y.S.Mec.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 40 | 1,038 | 389 | -126.32155 | 46.281 | 298.15 | 0.556 | 8.848 | -2.638 |
A.L.F.W.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 45 | 958 | 269 | -134.23503 | 38.469 | 298.15 | 0.331 | 12.111 | -3.611 |
a.P.T.a.W | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 72 | 38 | 1,542 | 592 | -115.17445 | 8.452 | 298.15 | 0.663 | 12.371 | -3.688 |
C.MeQ.i.Y.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 45 | 1,920 | 899 | -140.52082 | 24.55 | 298.15 | 0.675 | 11.738 | -3.5 |
S.N.Mef.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 41 | 1,991 | 622 | -127.5968 | 26.867 | 298.15 | 0.247 | 12.137 | -3.619 |
S.MeY.a.V.C | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 72 | 37 | 1,897 | 512 | -115.75601 | 6.937 | 298.15 | 0.567 | 12.135 | -3.618 |
G.V.L.F.W | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 44 | 2,520 | 1,282 | -130.1668 | 57.115 | 298.15 | 0.363 | 10.948 | -3.264 |
W.N.MeC.N.S | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CS | 5 | 77 | 43 | 908 | 555 | -132.4151 | 39.405 | 298.15 | 1.047 | 7.541 | -2.248 |
N.MeQ.G.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 37 | 1,465 | 297 | -119.20717 | 50.939 | 298.15 | 0.359 | 10.763 | -3.209 |
F.P.V.L.N | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 41 | 2,204 | 579 | -125.68748 | 17.093 | 298.15 | 0.5 | 13.277 | -3.959 |
MeW.W.W.MeV.S | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 105 | 57 | 3,872 | 1,530 | -164.60636 | 24.829 | 298.15 | 0.626 | 12.239 | -3.649 |
L.G.L.P.MeW | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 5 | 86 | 42 | 5,377 | 1,672 | -126.93265 | 31.885 | 298.15 | 0.64 | 13.764 | -4.104 |
C.N.C.N.V | CC(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](CS)NC1=O | 5 | 66 | 35 | 1,271 | 615 | -112.13115 | 11.117 | 298.15 | 0.686 | 10.529 | -3.139 |
T.F.C.I.N | CC[C@H](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](CC(N)=O)NC1=O | 5 | 78 | 40 | 2,109 | 891 | -124.50967 | 15.961 | 298.15 | 0.75 | 12.815 | -3.821 |
n.Q.W.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 95 | 51 | 1,589 | 888 | -153.57315 | 18.474 | 298.15 | 0.61 | 11.348 | -3.383 |
Y.N.G.L.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 71 | 37 | 1,549 | 870 | -114.9421 | 48.078 | 298.15 | 0.432 | 10.358 | -3.088 |
G.Q.A.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 77 | 40 | 1,904 | 1,075 | -121.77222 | 41.089 | 298.15 | 0.687 | 10.616 | -3.165 |
W.MeC.C.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 2,824 | 1,829 | -136.65799 | 8.537 | 298.15 | 0.793 | 12.922 | -3.853 |
Y.W.W.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 100 | 56 | 1,365 | 834 | -164.274 | 6.546 | 298.15 | 0.883 | 11.933 | -3.558 |
A.Mec.P.Q.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 5 | 69 | 36 | 386 | 195 | -114.20947 | 43.164 | 298.15 | 0.591 | 8.017 | -2.39 |
C.A.L.G.Q | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 64 | 32 | 1,122 | 552 | -102.38908 | 46.71 | 298.15 | 0.579 | 9.997 | -2.981 |
Mev.V.MeC.N.G | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 5 | 70 | 34 | 2,489 | 297 | -108.7239 | 62.32 | 298.15 | 0.42 | 12.544 | -3.74 |
Meq.Y.N.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 45 | 1,489 | 556 | -141.34213 | 36.711 | 298.15 | 0.493 | 9.689 | -2.889 |
Y.F.V.Mey.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 100 | 51 | 4,124 | 1,857 | -151.80094 | 36.645 | 298.15 | 0.548 | 13.137 | -3.917 |
I.Met.A.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 79 | 37 | 5,455 | 2,537 | -119.04164 | 30.009 | 298.15 | 0.548 | 12.948 | -3.86 |
A.Mew.S.A.Y | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 43 | 2,076 | 844 | -128.80754 | 25.832 | 298.15 | 0.501 | 11.483 | -3.424 |
L.Y.V.C.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 45 | 3,060 | 1,794 | -136.98966 | 11.357 | 298.15 | 0.929 | 12.648 | -3.771 |
Y.C.V.Mef.P | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 85 | 44 | 3,591 | 1,505 | -131.90533 | 2.807 | 298.15 | 0.562 | 13.11 | -3.909 |
MeQ.P.MeY.MeY.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 104 | 52 | 5,677 | 880 | -158.22151 | 33.44 | 298.15 | 0.26 | 13.829 | -4.123 |
G.V.S.MeA.MeA | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 60 | 29 | 691 | 45 | -93.54186 | 87.566 | 298.15 | 0.171 | 11.248 | -3.354 |
V.V.P.P.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 39 | 1,653 | 491 | -118.19001 | 33.146 | 298.15 | 0.517 | 11.991 | -3.575 |
C.T.I.Q.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 37 | 1,041 | 238 | -118.11522 | 23.822 | 298.15 | 0.582 | 10.752 | -3.206 |
C.Q.G.n.Meq | CN1C(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 5 | 69 | 37 | 484 | 256 | -118.54614 | 15.996 | 298.15 | 0.653 | 8.013 | -2.389 |
i.T.i.P.I | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 38 | 6,207 | 3,316 | -121.03877 | 33.258 | 298.15 | 0.688 | 13.897 | -4.143 |
l.MeA.G.f.MeA | CC(C)C[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)N(C)C1=O | 5 | 72 | 35 | 3,351 | 767 | -107.53471 | 33.025 | 298.15 | 0.495 | 13.81 | -4.117 |
G.I.I.MeT.Q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 79 | 37 | 2,813 | 440 | -119.0403 | 18.402 | 298.15 | 0.432 | 14.295 | -4.262 |
L.G.L.N.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 34 | 2,628 | 1,519 | -109.53744 | 41.937 | 298.15 | 0.568 | 11.917 | -3.553 |
l.G.A.P.Mey | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC1=O | 5 | 74 | 37 | 1,993 | 389 | -113.76834 | 18.304 | 298.15 | 0.719 | 13.287 | -3.962 |
V.MeS.N.G.MeS | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 5 | 65 | 33 | 1,810 | 521 | -107.26634 | 43.515 | 298.15 | 0.781 | 11.092 | -3.307 |
Mel.W.G.Y.MeC | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 88 | 46 | 4,237 | 2,191 | -137.49328 | 9.527 | 298.15 | 0.824 | 13.899 | -4.144 |
L.T.L.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 39 | 10,072 | 4,241 | -125.21373 | 56.09 | 298.15 | 0.371 | 14.992 | -4.47 |
S.Y.C.N.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 79 | 41 | 2,288 | 1,190 | -128.58365 | 25.839 | 298.15 | 0.541 | 11.385 | -3.395 |
C.Mef.i.Men.W | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 94 | 49 | 4,613 | 2,191 | -146.23856 | 35.322 | 298.15 | 0.623 | 12.183 | -3.632 |
MeW.Q.C.G.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 79 | 43 | 1,775 | 1,175 | -131.51877 | 15.551 | 298.15 | 1.111 | 9.602 | -2.863 |
T.MeQ.F.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 41 | 988 | 324 | -128.58057 | 27.579 | 298.15 | 0.444 | 11.218 | -3.345 |
N.I.Y.MeN.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 45 | 2,473 | 974 | -140.43982 | 42.118 | 298.15 | 0.35 | 12.904 | -3.847 |
G.F.S.MeC.p | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H]1CS | 5 | 66 | 35 | 954 | 378 | -107.50108 | 10.674 | 298.15 | 0.765 | 10.568 | -3.151 |
MeA.F.MeW.S.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 93 | 47 | 5,251 | 1,586 | -140.55453 | 29.894 | 298.15 | 0.519 | 13.968 | -4.164 |
N.I.F.F.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 95 | 47 | 2,211 | 701 | -141.58748 | 52.099 | 298.15 | 0.333 | 13.299 | -3.965 |
W.MeC.f.N.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 5 | 96 | 54 | 1,047 | 552 | -156.2115 | 26.209 | 298.15 | 0.914 | 9.28 | -2.767 |
V.w.y.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 97 | 50 | 2,150 | 995 | -150.24611 | 35.588 | 298.15 | 0.413 | 12.838 | -3.828 |
L.Mew.I.Q.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 93 | 46 | 5,490 | 3,158 | -140.85342 | 8.183 | 298.15 | 0.824 | 13.578 | -4.048 |
I.W.S.W.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 2,038 | 1,171 | -138.80496 | 17.014 | 298.15 | 0.599 | 11.748 | -3.503 |
C.S.F.S.P | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 5 | 67 | 36 | 524 | 409 | -111.56203 | 25.65 | 298.15 | 0.903 | 7.104 | -2.118 |
A.P.S.T.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 63 | 32 | 60 | 7 | -101.92529 | 86.956 | 298.15 | 0.19 | 5.28 | -1.574 |
C.q.T.T.Mec | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 36 | 2,428 | 1,526 | -116.93708 | 24.649 | 298.15 | 0.768 | 11.3 | -3.369 |
S.N.F.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 40 | 1,417 | 487 | -124.42838 | 35.319 | 298.15 | 0.425 | 11.811 | -3.522 |
i.Y.N.N.q | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 45 | 1,748 | 779 | -140.6032 | 26.496 | 298.15 | 0.641 | 10.529 | -3.139 |
T.A.Met.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 61 | 30 | 1,411 | 331 | -97.6138 | 40.854 | 298.15 | 0.712 | 11.381 | -3.393 |
P.T.I.Mel.N | 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)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 83 | 39 | 2,221 | 708 | -124.36956 | 28.919 | 298.15 | 0.394 | 12.653 | -3.772 |
MeQ.W.G.Q.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 87 | 45 | 1,555 | 476 | -137.77116 | 44.891 | 298.15 | 0.468 | 9.707 | -2.894 |
G.a.I.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)CNC1=O | 5 | 72 | 34 | 1,748 | 589 | -108.64174 | 45.253 | 298.15 | 0.354 | 11.312 | -3.373 |
P.S.MeT.L.N | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 37 | 1,109 | 315 | -118.93198 | 34.786 | 298.15 | 0.404 | 10.877 | -3.243 |
MeF.T.L.N.F | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 46 | 2,762 | 859 | -139.32009 | 34.761 | 298.15 | 0.292 | 12.346 | -3.681 |
S.G.G.I.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 51 | 26 | 1,818 | 879 | -84.0331 | 14.723 | 298.15 | 1.045 | 11.439 | -3.411 |
P.y.V.W.A | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 45 | 3,000 | 1,592 | -133.23568 | 26.652 | 298.15 | 0.759 | 11.637 | -3.47 |
L.Q.P.F.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 43 | 522 | 108 | -132.18899 | 18.107 | 298.15 | 0.553 | 10.877 | -3.243 |
W.MeV.A.Q.F | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 90 | 47 | 3,255 | 1,333 | -139.82916 | 43.473 | 298.15 | 0.509 | 12.036 | -3.588 |
I.Y.Q.P.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 45 | 1,235 | 696 | -139.43021 | 19.518 | 298.15 | 0.78 | 11.104 | -3.311 |
V.V.I.Q.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 38 | 2,096 | 317 | -122.2135 | 48.066 | 298.15 | 0.22 | 12.57 | -3.748 |
MeS.C.W.MeI.P | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 85 | 43 | 2,423 | 872 | -131.06984 | 31.025 | 298.15 | 0.446 | 11.981 | -3.572 |
Y.G.S.G.P | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)N1 | 5 | 60 | 33 | 631 | 456 | -101.99582 | 12.69 | 298.15 | 0.957 | 8.685 | -2.589 |
I.t.N.MeV.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 80 | 38 | 2,439 | 837 | -121.20253 | 47.876 | 298.15 | 0.361 | 11.697 | -3.487 |
L.C.L.P.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 40 | 4,975 | 2,368 | -122.43581 | 8.266 | 298.15 | 0.655 | 14.422 | -4.3 |
A.Mec.MeG.F.MeG | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 64 | 33 | 1,464 | 73 | -101.28119 | 29.335 | 298.15 | 0.458 | 13.299 | -3.965 |
Y.S.P.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 71 | 38 | 1,038 | 631 | -118.81042 | 17.133 | 298.15 | 0.923 | 9.796 | -2.921 |
P.C.MeG.G.Q | CN1CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C1=O | 5 | 59 | 31 | 68 | 29 | -98.21544 | 62.875 | 298.15 | 0.523 | 4.856 | -1.448 |
MeN.t.G.MeG.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)NCC(=O)N(C)CC(=O)N1C | 5 | 70 | 34 | 5,332 | 1,544 | -109.53734 | 17.667 | 298.15 | 0.715 | 14.277 | -4.257 |
MeG.T.P.I.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@@H](CO)NC1=O | 5 | 68 | 33 | 875 | 132 | -106.10131 | 41.229 | 298.15 | 0.316 | 10.143 | -3.024 |
A.G.MeY.A.Men | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 5 | 68 | 36 | 2,420 | 490 | -111.77298 | 33.115 | 298.15 | 0.542 | 12.477 | -3.72 |
Mef.T.c.MeG.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@@H](CS)NC1=O | 5 | 72 | 37 | 2,626 | 868 | -115.74777 | 25.819 | 298.15 | 0.352 | 12.055 | -3.594 |
T.F.S.Q.Men | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 42 | 1,334 | 571 | -131.82332 | 36.66 | 298.15 | 0.783 | 10.361 | -3.089 |
S.V.L.Y.Q | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 42 | 1,885 | 447 | -131.67505 | 30.595 | 298.15 | 0.415 | 12.723 | -3.793 |
Mei.MeQ.q.a.Mev | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 88 | 41 | 1,696 | 245 | -130.96352 | 82.864 | 298.15 | 0.073 | 13.164 | -3.925 |
T.T.S.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 36 | 656 | 231 | -117.67651 | 80.49 | 298.15 | 0.191 | 9.392 | -2.8 |
c.S.I.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 38 | 3,702 | 2,102 | -118.91013 | 19.043 | 298.15 | 0.619 | 10.747 | -3.204 |
MeG.I.T.C.T | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 68 | 33 | 1,937 | 570 | -107.19393 | 35.66 | 298.15 | 0.33 | 10.623 | -3.167 |
W.Y.S.F.Mew | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 103 | 58 | 2,290 | 1,601 | -166.32585 | 23.113 | 298.15 | 0.728 | 10.278 | -3.064 |
Y.P.w.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 51 | 2,002 | 1,295 | -149.02336 | 7.544 | 298.15 | 0.957 | 12.207 | -3.64 |
Men.W.W.Men.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 96 | 53 | 2,110 | 1,293 | -158.13428 | 29.067 | 298.15 | 0.554 | 10.858 | -3.237 |
Mey.A.I.F.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 45 | 5,066 | 1,906 | -136.00144 | 28.441 | 298.15 | 0.583 | 14.052 | -4.19 |
L.P.MeV.N.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 38 | 2,339 | 581 | -121.20109 | 42.918 | 298.15 | 0.327 | 12.019 | -3.583 |
Y.Y.W.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 97 | 55 | 921 | 706 | -163.037 | 5.649 | 298.15 | 0.832 | 11.251 | -3.354 |
F.C.Y.MeN.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 46 | 3,649 | 1,755 | -139.41039 | 15.298 | 298.15 | 0.77 | 12.992 | -3.873 |
P.G.Q.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 39 | 1,610 | 697 | -119.35173 | 23.071 | 298.15 | 0.792 | 10.661 | -3.179 |
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