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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
T.A.Mef.N.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 87 | 44 | 1,989 | 547 | -137.26943 | 46.843 | 298.15 | 0.399 | 11.494 | -3.427 |
A.N.A.P.A.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 75 | 39 | 1,244 | 475 | -123.80038 | 23.509 | 298.15 | 0.49 | 10.658 | -3.178 |
S.L.I.I.MeV.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 108 | 50 | 8,688 | 3,305 | -157.01298 | 25.333 | 298.15 | 0.529 | 14.962 | -4.461 |
P.Y.L.MeT.Y.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 103 | 53 | 2,951 | 1,614 | -162.3844 | 18.558 | 298.15 | 0.553 | 12.338 | -3.679 |
I.w.A.P.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 107 | 54 | 5,894 | 2,428 | -161.90295 | 19.853 | 298.15 | 0.832 | 13.745 | -4.098 |
V.G.L.Y.N.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 98 | 51 | 2,325 | 1,075 | -156.24618 | 26.413 | 298.15 | 0.427 | 13.142 | -3.918 |
A.N.F.s.F.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 92 | 50 | 1,391 | 744 | -152.31723 | 21.034 | 298.15 | 0.581 | 9.98 | -2.975 |
N.T.S.Q.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 89 | 45 | 1,201 | 426 | -144.60001 | 22.554 | 298.15 | 0.496 | 11.167 | -3.329 |
N.I.q.L.A.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 90 | 44 | 1,972 | 682 | -141.54206 | 58.519 | 298.15 | 0.205 | 12.172 | -3.629 |
q.G.Y.MeL.Q.W | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 108 | 57 | 1,933 | 545 | -172.74263 | 28.25 | 298.15 | 0.544 | 11.45 | -3.414 |
C.T.Q.Y.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 6 | 96 | 50 | 1,469 | 448 | -157.4251 | 19.581 | 298.15 | 0.622 | 11.871 | -3.539 |
t.Y.Mew.MeI.q.Mev | CC[C@H](C)[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 120 | 60 | 5,635 | 644 | -182.97365 | 19.326 | 298.15 | 0.691 | 14.393 | -4.291 |
G.G.C.L.G.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC1=O | 6 | 68 | 35 | 1,324 | 341 | -112.0528 | 13.004 | 298.15 | 0.624 | 12.368 | -3.688 |
A.P.V.Q.N.G | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 78 | 40 | 363 | 54 | -126.97531 | 34.323 | 298.15 | 0.251 | 9.514 | -2.837 |
N.G.Y.L.G.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 79 | 42 | 627 | 224 | -131.02594 | 65.817 | 298.15 | 0.506 | 8.629 | -2.573 |
f.Meq.Mei.t.I.T | CC[C@@H](C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 6 | 109 | 52 | 2,881 | 553 | -163.49836 | 45.686 | 298.15 | 0.369 | 13.985 | -4.17 |
s.MeL.L.F.W.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 110 | 56 | 2,801 | 598 | -169.39889 | 59.172 | 298.15 | 0.383 | 11.148 | -3.324 |
t.C.G.W.L.MeI | CC[C@H](C)[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 97 | 48 | 2,237 | 1,001 | -148.09296 | 66.242 | 298.15 | 0.316 | 11.646 | -3.472 |
N.Q.F.F.Y.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 114 | 60 | 2,733 | 944 | -179.88995 | 48.697 | 298.15 | 0.435 | 12.639 | -3.768 |
I.S.T.W.P.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 6 | 101 | 50 | 2,191 | 785 | -154.23438 | 76.213 | 298.15 | 0.264 | 11.058 | -3.297 |
W.V.N.W.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 114 | 61 | 3,143 | 1,046 | -178.46538 | 64.306 | 298.15 | 0.408 | 12.346 | -3.681 |
Mew.S.G.C.MeV.a | CC(C)[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1C | 6 | 85 | 44 | 3,159 | 1,228 | -135.4198 | 18.135 | 298.15 | 0.597 | 12.45 | -3.712 |
p.F.I.A.C.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 6 | 88 | 44 | 2,834 | 1,309 | -136.17911 | 14.485 | 298.15 | 0.803 | 12.666 | -3.776 |
P.I.MeL.I.t.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 109 | 51 | 5,797 | 2,448 | -159.17102 | 70.176 | 298.15 | 0.223 | 14.037 | -4.185 |
T.MeL.A.L.F.Y | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 106 | 52 | 4,542 | 1,827 | -159.2382 | 43.836 | 298.15 | 0.389 | 13.324 | -3.973 |
MeQ.P.MeQ.MeW.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 102 | 53 | 1,325 | 211 | -163.15256 | 37.598 | 298.15 | 0.364 | 10.766 | -3.21 |
W.P.S.P.W.C | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 6 | 98 | 54 | 1,718 | 1,685 | -159.20998 | 10.202 | 298.15 | 1.356 | 10.398 | -3.1 |
MeS.Mey.n.S.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)N(C)C1=O | 6 | 94 | 51 | 1,397 | 523 | -158.03851 | 11.157 | 298.15 | 0.372 | 11.83 | -3.527 |
y.N.T.T.f.W | 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)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 107 | 59 | 912 | 392 | -176.60629 | 35.486 | 298.15 | 0.672 | 9.55 | -2.847 |
I.P.A.P.P.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 92 | 46 | 3,048 | 1,087 | -140.42358 | 10.531 | 298.15 | 0.833 | 13.307 | -3.968 |
L.W.F.S.MeY.A | CC(C)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](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 108 | 57 | 4,513 | 2,142 | -169.19979 | 17.608 | 298.15 | 0.623 | 12.892 | -3.844 |
N.Q.A.A.V.W | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 91 | 48 | 893 | 357 | -147.44458 | 55.559 | 298.15 | 0.323 | 10.975 | -3.272 |
V.A.F.N.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 86 | 43 | 1,979 | 158 | -133.20697 | 15.787 | 298.15 | 0.297 | 12.921 | -3.852 |
C.T.Q.Q.W.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 94 | 51 | 592 | 429 | -158.81861 | 21.344 | 298.15 | 0.886 | 8.22 | -2.451 |
P.L.C.C.Q.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 6 | 88 | 43 | 2,899 | 1,792 | -136.46563 | 47.672 | 298.15 | 0.492 | 11.411 | -3.402 |
W.F.Q.P.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 60 | 905 | 414 | -174.29617 | 12.717 | 298.15 | 0.887 | 10.63 | -3.169 |
A.Q.W.N.S.N | 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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 90 | 50 | 540 | 383 | -154.83486 | 19.84 | 298.15 | 0.8 | 8.078 | -2.408 |
MeQ.P.w.P.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 115 | 60 | 2,726 | 992 | -177.39686 | 7.045 | 298.15 | 0.613 | 13.87 | -4.135 |
V.S.T.L.Q.Q | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 94 | 46 | 1,753 | 571 | -148.78052 | 57.552 | 298.15 | 0.275 | 11.762 | -3.507 |
Mei.P.C.L.F.t | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 6 | 100 | 48 | 4,487 | 2,170 | -148.8408 | 38.873 | 298.15 | 0.587 | 12.943 | -3.859 |
Q.C.C.A.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 85 | 43 | 1,579 | 923 | -137.63908 | 20.705 | 298.15 | 0.619 | 11.247 | -3.353 |
A.P.Y.F.Mef.y | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 109 | 59 | 2,509 | 1,211 | -172.18057 | 20.596 | 298.15 | 0.531 | 11.519 | -3.435 |
p.V.MeY.MeC.Mec.q | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 99 | 50 | 3,265 | 1,389 | -155.42007 | 25.955 | 298.15 | 0.47 | 11.807 | -3.52 |
W.C.Mes.Q.C.MeY | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CO | 6 | 101 | 55 | 1,427 | 664 | -167.30393 | 13.472 | 298.15 | 0.537 | 9.909 | -2.954 |
Y.Mew.I.V.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 109 | 54 | 5,206 | 1,334 | -162.91288 | 22.445 | 298.15 | 0.443 | 13.27 | -3.956 |
Y.I.Mev.Q.L.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 109 | 53 | 4,371 | 1,319 | -165.94432 | 40.041 | 298.15 | 0.383 | 13.24 | -3.947 |
n.Y.A.MeW.MeS.W | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 110 | 61 | 2,405 | 1,232 | -180.2702 | 1.605 | 298.15 | 0.468 | 11.148 | -3.324 |
MeF.Q.p.n.V.Q | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 101 | 52 | 2,639 | 577 | -161.02433 | 39.028 | 298.15 | 0.791 | 11.691 | -3.486 |
MeT.Y.MeY.N.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)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 | 6 | 113 | 60 | 3,608 | 1,707 | -182.44081 | 18.675 | 298.15 | 0.683 | 13.13 | -3.915 |
G.P.G.Q.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 84 | 43 | 1,606 | 657 | -132.19003 | 2.44 | 298.15 | 0.693 | 12.452 | -3.713 |
C.i.F.G.S.a | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 78 | 40 | 908 | 374 | -124.51602 | 20.415 | 298.15 | 0.52 | 11.582 | -3.453 |
MeY.MeL.MeA.P.S.Y | CC(C)C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 105 | 53 | 5,721 | 1,699 | -162.28451 | 5.055 | 298.15 | 0.372 | 15.128 | -4.51 |
P.A.C.Mey.MeA.V | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 88 | 44 | 3,861 | 788 | -136.18405 | 25.521 | 298.15 | 0.532 | 12.689 | -3.783 |
N.S.L.N.F.F | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 98 | 52 | 742 | 198 | -158.65492 | 44.995 | 298.15 | 0.491 | 10.347 | -3.085 |
S.V.Mef.Mes.Y.Q | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 102 | 53 | 2,103 | 817 | -163.461 | 45.138 | 298.15 | 0.322 | 11.23 | -3.348 |
C.MeA.N.S.G.F | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 76 | 41 | 1,343 | 717 | -127.84221 | 30.413 | 298.15 | 0.617 | 9.808 | -2.924 |
T.F.Y.F.MeN.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 111 | 58 | 3,197 | 1,035 | -174.29586 | 35.472 | 298.15 | 0.42 | 12.282 | -3.662 |
Mey.MeA.I.MeC.Q.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 6 | 108 | 55 | 5,326 | 1,953 | -168.99175 | 18.99 | 298.15 | 0.489 | 12.818 | -3.822 |
Y.A.T.Q.V.Mec | CC(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](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 92 | 47 | 2,263 | 1,073 | -147.7635 | 24.485 | 298.15 | 0.559 | 11.135 | -3.32 |
N.P.f.F.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 106 | 53 | 5,263 | 2,683 | -159.74657 | 30.861 | 298.15 | 0.447 | 12.959 | -3.864 |
F.Q.N.L.MeV.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 99 | 49 | 2,973 | 293 | -152.36473 | 10.684 | 298.15 | 0.191 | 14.935 | -4.453 |
c.Mec.L.Y.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 6 | 98 | 48 | 5,640 | 2,475 | -148.92972 | 12.87 | 298.15 | 0.714 | 14.024 | -4.181 |
G.S.f.F.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 82 | 45 | 898 | 363 | -136.32003 | 16.296 | 298.15 | 0.502 | 10.223 | -3.048 |
P.S.Y.V.c.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 6 | 84 | 44 | 1,372 | 798 | -137.98034 | 13.572 | 298.15 | 0.626 | 10.426 | -3.109 |
MeF.MeF.P.V.Meq.F | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 116 | 59 | 4,176 | 1,257 | -174.62349 | 55.694 | 298.15 | 0.336 | 13.381 | -3.989 |
W.MeT.W.W.Y.Mes | C[C@@H](O)[C@H]1C(=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)[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 124 | 69 | 2,612 | 1,209 | -200.47536 | 24.823 | 298.15 | 0.427 | 12.118 | -3.613 |
P.I.Q.A.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 96 | 45 | 2,762 | 771 | -143.53572 | 69.305 | 298.15 | 0.226 | 11.898 | -3.547 |
T.MeS.A.I.F.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 46 | 4,427 | 1,653 | -144.33732 | 11.199 | 298.15 | 0.444 | 13.82 | -4.121 |
L.P.W.F.C.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 104 | 53 | 3,541 | 1,884 | -157.90665 | 17.839 | 298.15 | 0.54 | 12.88 | -3.84 |
Mey.T.p.I.f.Men | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 108 | 55 | 4,184 | 1,353 | -167.89066 | 29.986 | 298.15 | 0.44 | 13.211 | -3.939 |
C.Mei.MeI.MeL.A.S | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 98 | 44 | 6,270 | 1,731 | -141.28673 | 42.564 | 298.15 | 0.487 | 13.942 | -4.157 |
S.A.S.Q.A.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 70 | 37 | 387 | 148 | -121.00521 | 47.196 | 298.15 | 0.597 | 7.855 | -2.342 |
S.C.I.S.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 90 | 47 | 566 | 334 | -144.8112 | 29.46 | 298.15 | 0.645 | 8.954 | -2.67 |
S.V.Q.N.W.p | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 96 | 51 | 1,161 | 483 | -156.83299 | 20.553 | 298.15 | 0.736 | 9.975 | -2.974 |
V.S.Y.L.P.Y | 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)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 102 | 52 | 3,074 | 1,626 | -159.13608 | 20.265 | 298.15 | 0.59 | 12.99 | -3.873 |
p.W.Y.W.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 6 | 110 | 61 | 2,441 | 1,689 | -178.36777 | 12.062 | 298.15 | 1.085 | 11.396 | -3.398 |
A.Y.A.S.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 85 | 43 | 1,025 | 327 | -133.83967 | 33.951 | 298.15 | 0.508 | 11.572 | -3.45 |
P.Y.L.T.G.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 86 | 44 | 2,898 | 1,283 | -137.90152 | 19.33 | 298.15 | 1.092 | 12.551 | -3.742 |
N.N.P.G.Mei.Mey | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 6 | 95 | 49 | 1,560 | 424 | -152.26463 | 40.514 | 298.15 | 0.472 | 11.573 | -3.451 |
C.S.L.MeI.F.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 97 | 47 | 6,216 | 2,829 | -145.66775 | 18.656 | 298.15 | 0.68 | 14.016 | -4.179 |
A.T.T.a.c.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 79 | 41 | 2,413 | 920 | -128.58837 | 18.345 | 298.15 | 0.756 | 12.431 | -3.706 |
P.C.W.Y.I.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C1=O | 6 | 103 | 54 | 6,523 | 4,447 | -162.0567 | 6.095 | 298.15 | 0.896 | 14.592 | -4.35 |
n.I.MeW.C.i.MeW | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 117 | 60 | 6,893 | 3,018 | -179.48533 | 24.413 | 298.15 | 0.722 | 13.996 | -4.173 |
A.V.Meq.MeC.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 6 | 90 | 43 | 1,824 | 273 | -138.28983 | 26.8 | 298.15 | 0.275 | 10.762 | -3.209 |
Q.Y.L.Q.G.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 92 | 48 | 1,045 | 303 | -151.01351 | 12.917 | 298.15 | 0.505 | 11.136 | -3.32 |
V.V.MeL.MeN.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 101 | 46 | 7,213 | 2,467 | -146.88942 | 18.372 | 298.15 | 0.604 | 14.134 | -4.214 |
W.Y.Mey.A.MeF.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 121 | 64 | 3,424 | 1,303 | -187.27068 | 30.665 | 298.15 | 0.391 | 12.877 | -3.839 |
c.MeG.Mel.F.c.n | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N(C)CC(=O)N1C | 6 | 88 | 45 | 4,299 | 2,113 | -139.69008 | 21.128 | 298.15 | 0.725 | 12.52 | -3.733 |
A.T.T.Mev.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 90 | 43 | 2,362 | 446 | -139.11636 | 19.325 | 298.15 | 0.478 | 13.281 | -3.96 |
Mef.Mel.W.A.Mef.MeN | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 6 | 119 | 61 | 8,545 | 2,680 | -180.21315 | 54.272 | 298.15 | 0.549 | 14.933 | -4.452 |
L.I.MeT.I.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 108 | 51 | 7,729 | 3,394 | -159.4315 | 2.114 | 298.15 | 0.523 | 14.507 | -4.325 |
Q.S.Men.C.MeA.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](C)C(=O)N1C | 6 | 91 | 45 | 2,458 | 821 | -144.78731 | 67.657 | 298.15 | 0.259 | 11.227 | -3.347 |
Q.F.a.MeY.C.MeY | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 106 | 57 | 3,584 | 1,886 | -171.21466 | 17.55 | 298.15 | 0.704 | 12.879 | -3.84 |
W.P.I.N.L.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 104 | 53 | 2,115 | 388 | -162.26594 | 20.876 | 298.15 | 0.561 | 13.719 | -4.09 |
I.f.P.MeA.N.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 91 | 46 | 2,686 | 1,317 | -141.77073 | 37.172 | 298.15 | 0.523 | 12.315 | -3.672 |
G.Q.A.V.L.W | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 93 | 47 | 1,498 | 319 | -144.11854 | 48.025 | 298.15 | 0.318 | 12.352 | -3.683 |
L.W.Y.I.MeC.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C1=O | 6 | 108 | 55 | 3,638 | 1,958 | -167.05574 | 28.533 | 298.15 | 0.575 | 12.704 | -3.788 |
Mey.F.F.Y.MeA.MeA | C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 111 | 59 | 4,530 | 1,215 | -173.1856 | 13.03 | 298.15 | 0.591 | 14.846 | -4.426 |
F.n.N.w.a.T | C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 96 | 53 | 951 | 298 | -160.0697 | 54.637 | 298.15 | 0.641 | 9.087 | -2.709 |
MeF.S.A.G.p.a | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@H]2CCCN2C(=O)CNC1=O | 6 | 75 | 39 | 582 | 88 | -120.2585 | 38.434 | 298.15 | 0.444 | 10.715 | -3.195 |
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