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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Men.MeI.Y.V.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 92 | 44 | 5,649 | 1,518 | -137.10548 | 28.922 | 298.15 | 0.69 | 14.624 | -4.36 |
w.Y.MeS.w.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 55 | 3,900 | 2,498 | -160.94119 | 15.824 | 298.15 | 0.735 | 13.182 | -3.93 |
F.Mef.s.MeG.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N(C)CC(=O)N1C | 5 | 81 | 42 | 2,770 | 689 | -127.38469 | 40.009 | 298.15 | 0.434 | 12.779 | -3.81 |
W.Y.c.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 46 | 1,610 | 1,488 | -137.73284 | 8.002 | 298.15 | 1.147 | 10.24 | -3.053 |
Q.G.A.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 67 | 33 | 861 | 222 | -104.46662 | 37.375 | 298.15 | 0.592 | 10.411 | -3.104 |
L.N.Q.S.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 38 | 1,225 | 549 | -121.35906 | 19.267 | 298.15 | 0.64 | 9.781 | -2.916 |
W.Y.T.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 49 | 1,818 | 889 | -143.70033 | 36.134 | 298.15 | 0.901 | 10.418 | -3.106 |
L.L.F.Q.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 85 | 41 | 3,962 | 1,593 | -126.69922 | 56.35 | 298.15 | 0.372 | 13.262 | -3.954 |
N.A.p.Q.P | 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]2CCCN2C1=O | 5 | 69 | 36 | 306 | 164 | -113.12505 | 41.618 | 298.15 | 0.664 | 6.151 | -1.834 |
W.G.S.I.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C1=O | 5 | 74 | 38 | 1,442 | 638 | -116.17222 | 31.519 | 298.15 | 0.404 | 11.16 | -3.327 |
I.Met.y.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 87 | 43 | 2,311 | 798 | -134.8443 | 21.744 | 298.15 | 0.554 | 12.808 | -3.819 |
S.Q.T.V.C | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 35 | 896 | 464 | -113.68912 | 29.793 | 298.15 | 0.36 | 9.657 | -2.879 |
S.W.Q.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 42 | 731 | 528 | -129.98329 | 20.135 | 298.15 | 0.712 | 7.752 | -2.311 |
G.t.MeY.t.p | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 73 | 38 | 1,497 | 428 | -118.73541 | 34.564 | 298.15 | 0.424 | 10.409 | -3.104 |
A.Mev.T.f.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 5 | 82 | 39 | 2,699 | 771 | -121.10591 | 48.426 | 298.15 | 0.328 | 12.808 | -3.819 |
A.N.W.W.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 49 | 155 | 106 | -144.56962 | 54.907 | 298.15 | 0.874 | 6.3 | -1.878 |
V.L.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](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 38 | 3,078 | 577 | -121.31427 | 88.379 | 298.15 | 0.091 | 13.097 | -3.905 |
Mew.C.Mey.A.N | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 47 | 3,931 | 1,930 | -140.82002 | 20.075 | 298.15 | 0.797 | 12.526 | -3.735 |
w.w.N.T.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 93 | 51 | 1,731 | 985 | -152.53732 | 33.114 | 298.15 | 0.74 | 10.98 | -3.274 |
S.W.F.t.Q | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 47 | 993 | 536 | -141.63241 | 17.419 | 298.15 | 0.479 | 8.636 | -2.575 |
Y.G.Q.MeT.G | C[C@@H](O)[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 69 | 37 | 327 | 134 | -115.84331 | 34.467 | 298.15 | 0.329 | 8.963 | -2.672 |
V.S.I.Mew.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 80 | 40 | 2,728 | 886 | -122.50587 | 42.843 | 298.15 | 0.739 | 12.324 | -3.674 |
I.F.L.P.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 40 | 3,621 | 1,785 | -123.25534 | 21.025 | 298.15 | 0.431 | 12.497 | -3.726 |
G.S.Y.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 75 | 40 | 1,354 | 782 | -121.06216 | 21.742 | 298.15 | 0.58 | 10.602 | -3.161 |
F.T.P.N.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 42 | 898 | 474 | -129.91798 | 17.017 | 298.15 | 0.699 | 9.419 | -2.808 |
P.Y.t.t.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 41 | 3,121 | 894 | -128.23542 | 21.005 | 298.15 | 0.645 | 12.478 | -3.72 |
A.W.Q.V.W | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 49 | 2,443 | 1,199 | -144.40609 | 33.039 | 298.15 | 0.733 | 11.201 | -3.34 |
V.A.n.y.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 75 | 39 | 1,165 | 353 | -120.27086 | 23.505 | 298.15 | 0.5 | 10.778 | -3.213 |
V.Meq.I.T.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 39 | 1,991 | 511 | -126.27872 | 86.517 | 298.15 | 0.145 | 10.951 | -3.265 |
S.A.T.T.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 60 | 31 | 651 | 192 | -102.57459 | 56.603 | 298.15 | 0.604 | 8.659 | -2.582 |
G.MeA.N.MeL.G | CC(C)C[C@H]1C(=O)NCC(=O)NCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 63 | 31 | 1,312 | 185 | -99.14001 | 66.553 | 298.15 | 0.466 | 10.686 | -3.186 |
L.I.Met.C.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 90 | 44 | 5,585 | 3,065 | -135.2569 | 34.379 | 298.15 | 0.447 | 12.081 | -3.602 |
N.C.MeV.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 38 | 4,523 | 1,631 | -121.39033 | 35.353 | 298.15 | 0.469 | 13.349 | -3.98 |
T.N.G.T.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 39 | 1,701 | 620 | -123.07496 | 18.754 | 298.15 | 0.587 | 12.405 | -3.699 |
MeG.MeA.N.MeI.MeW | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 86 | 43 | 7,820 | 1,727 | -131.25985 | 10.098 | 298.15 | 0.622 | 15.308 | -4.564 |
Q.P.C.Y.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 43 | 738 | 616 | -133.17395 | 8.619 | 298.15 | 1.292 | 9.2 | -2.743 |
Y.A.MeL.S.MeC | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1C | 5 | 78 | 39 | 3,747 | 1,488 | -122.08613 | 10.335 | 298.15 | 0.461 | 13.057 | -3.893 |
S.I.W.C.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 42 | 3,000 | 2,174 | -129.07966 | 14.326 | 298.15 | 1.05 | 11.506 | -3.431 |
G.V.L.W.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 40 | 3,369 | 1,778 | -122.51148 | 30.697 | 298.15 | 0.596 | 12.111 | -3.611 |
Q.W.S.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 49 | 1,853 | 1,261 | -147.96737 | 20.96 | 298.15 | 0.623 | 10.7 | -3.19 |
Q.L.F.F.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 100 | 53 | 3,744 | 2,056 | -154.71675 | 13.754 | 298.15 | 0.675 | 13.318 | -3.971 |
S.Q.l.C.Y | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 41 | 1,507 | 1,004 | -128.58622 | 8.179 | 298.15 | 0.596 | 11.545 | -3.442 |
Y.I.A.Mei.MeG | CC[C@@H](C)[C@@H]1C(=O)N(C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N1C | 5 | 82 | 39 | 3,658 | 999 | -121.10901 | 9.211 | 298.15 | 0.266 | 14.381 | -4.288 |
Y.Q.MeT.c.Meq | C[C@@H](O)[C@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 86 | 45 | 1,580 | 465 | -141.4185 | 18.054 | 298.15 | 0.671 | 11.785 | -3.514 |
MeG.L.Mec.A.F | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 73 | 36 | 6,050 | 1,538 | -110.78142 | 25.392 | 298.15 | 0.816 | 13.94 | -4.156 |
l.p.N.I.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 85 | 39 | 5,390 | 2,391 | -123.46576 | 19.929 | 298.15 | 0.599 | 12.631 | -3.766 |
L.Y.Y.Y.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 98 | 51 | 8,669 | 4,369 | -152.71159 | 10.268 | 298.15 | 1.097 | 14.809 | -4.415 |
G.C.MeW.W.G | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 76 | 43 | 1,313 | 899 | -125.3195 | 15.267 | 298.15 | 1.136 | 9.723 | -2.899 |
Y.Mef.P.Mey.MeL | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 104 | 53 | 4,975 | 1,113 | -157.12332 | 26.442 | 298.15 | 0.636 | 13.545 | -4.038 |
T.T.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]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 71 | 34 | 2,711 | 1,030 | -111.18307 | 31.385 | 298.15 | 0.54 | 11.568 | -3.449 |
C.V.L.Mel.P | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 82 | 37 | 6,545 | 2,043 | -117.05294 | 6.291 | 298.15 | 0.749 | 14.75 | -4.398 |
I.Q.G.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 73 | 35 | 1,506 | 736 | -112.70203 | 38.255 | 298.15 | 0.63 | 10.563 | -3.149 |
Mef.C.C.f.G | CN1C(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 5 | 72 | 39 | 3,232 | 2,065 | -116.24484 | 5.569 | 298.15 | 0.914 | 12.664 | -3.776 |
F.W.W.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 96 | 54 | 392 | 349 | -157.02476 | 25.34 | 298.15 | 0.849 | 6.946 | -2.071 |
N.T.Q.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 45 | 380 | 177 | -139.57769 | 39.272 | 298.15 | 0.464 | 7.778 | -2.319 |
Mei.Q.W.L.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 92 | 45 | 2,556 | 1,072 | -137.61017 | 76.137 | 298.15 | 0.239 | 10.93 | -3.259 |
Mes.P.MeW.Y.MeW | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 5 | 103 | 56 | 6,505 | 3,314 | -163.09068 | 17.744 | 298.15 | 0.936 | 13.042 | -3.888 |
Q.S.F.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 44 | 1,554 | 375 | -132.9852 | 30.564 | 298.15 | 0.591 | 11.389 | -3.396 |
C.Q.F.l.Q | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 43 | 344 | 80 | -133.2822 | 40.014 | 298.15 | 0.567 | 9.46 | -2.821 |
w.MeV.T.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 42 | 4,321 | 1,465 | -128.84439 | 28.025 | 298.15 | 0.421 | 13.269 | -3.956 |
C.C.I.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 67 | 32 | 2,951 | 1,214 | -102.30485 | 30.541 | 298.15 | 0.591 | 11.705 | -3.49 |
S.P.I.C.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 62 | 31 | 628 | 168 | -98.94599 | 22.66 | 298.15 | 0.7 | 9.661 | -2.88 |
Y.MeA.Y.L.Mew | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 101 | 53 | 7,619 | 3,733 | -156.37864 | 11.126 | 298.15 | 0.806 | 14.943 | -4.455 |
y.Q.W.G.G | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 43 | 379 | 312 | -128.07304 | 17.624 | 298.15 | 0.89 | 7.809 | -2.328 |
MeI.MeW.Mei.F.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 108 | 53 | 2,993 | 510 | -158.82274 | 54.489 | 298.15 | 0.236 | 13.693 | -4.083 |
A.G.A.F.A | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 57 | 30 | 651 | 154 | -91.70005 | 40.475 | 298.15 | 0.541 | 11.169 | -3.33 |
V.W.P.P.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 90 | 44 | 6,168 | 1,698 | -132.25433 | 26.458 | 298.15 | 0.54 | 13.466 | -4.015 |
I.P.f.T.MeV | 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](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 41 | 4,592 | 582 | -126.42759 | 48.095 | 298.15 | 0.343 | 13.776 | -4.107 |
V.V.G.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 38 | 4,714 | 1,674 | -117.94324 | 4.593 | 298.15 | 0.515 | 14.071 | -4.195 |
V.A.N.S.MeT | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 68 | 34 | 1,808 | 428 | -110.44172 | 40.591 | 298.15 | 0.531 | 11.381 | -3.393 |
N.G.N.MeI.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 77 | 40 | 1,428 | 587 | -123.69041 | 30.637 | 298.15 | 0.527 | 10.664 | -3.179 |
Mev.a.a.S.W | CC(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 74 | 38 | 2,017 | 551 | -116.17559 | 34.823 | 298.15 | 0.621 | 12.231 | -3.647 |
I.C.C.F.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 38 | 5,022 | 2,350 | -117.19065 | 9.978 | 298.15 | 0.951 | 13.139 | -3.917 |
C.A.N.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 55 | 29 | 838 | 301 | -92.88963 | 39.029 | 298.15 | 0.442 | 9.093 | -2.711 |
W.Mew.F.P.s | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 96 | 53 | 2,341 | 1,504 | -152.68667 | 18.245 | 298.15 | 1.136 | 10.745 | -3.204 |
L.C.Q.N.MeC | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 38 | 1,100 | 531 | -121.63388 | 51.695 | 298.15 | 0.478 | 9.305 | -2.774 |
V.A.S.S.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 72 | 38 | 801 | 369 | -117.07328 | 33.409 | 298.15 | 0.302 | 9.736 | -2.903 |
I.S.F.L.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 93 | 47 | 3,158 | 1,317 | -140.56137 | 28.423 | 298.15 | 0.442 | 13.419 | -4.001 |
T.V.P.W.N | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 43 | 679 | 273 | -131.17114 | 76.677 | 298.15 | 0.343 | 8.223 | -2.452 |
P.Men.Y.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 82 | 42 | 4,588 | 2,491 | -130.66178 | 27.262 | 298.15 | 0.988 | 12.031 | -3.587 |
MeF.a.Q.V.W | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 47 | 1,685 | 688 | -139.83288 | 48.458 | 298.15 | 0.318 | 11.13 | -3.318 |
C.Q.i.P.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 36 | 1,503 | 1,008 | -114.94556 | 35.443 | 298.15 | 0.957 | 9.633 | -2.872 |
L.f.f.Q.S | 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](Cc2ccccc2)NC1=O | 5 | 87 | 45 | 1,128 | 464 | -136.15625 | 24.027 | 298.15 | 0.403 | 11.122 | -3.316 |
G.Y.N.P.N | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 70 | 39 | 641 | 460 | -120.42638 | 7.229 | 298.15 | 0.826 | 9.365 | -2.792 |
Q.c.Y.MeW.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 50 | 2,107 | 1,142 | -150.32731 | 38.102 | 298.15 | 0.723 | 10.478 | -3.124 |
T.G.Y.Y.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 74 | 41 | 993 | 546 | -126.04161 | 20.942 | 298.15 | 0.713 | 8.694 | -2.592 |
W.i.c.i.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CS)NC1=O | 5 | 84 | 42 | 3,967 | 2,571 | -128.10202 | 8.661 | 298.15 | 0.909 | 12.666 | -3.776 |
W.Y.S.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 48 | 1,627 | 947 | -140.52918 | 36.306 | 298.15 | 0.929 | 9.884 | -2.947 |
c.Mew.MeS.Mec.MeS | CN1C(=O)[C@@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 80 | 42 | 6,315 | 3,296 | -129.89147 | 17.375 | 298.15 | 0.891 | 13.001 | -3.876 |
N.I.y.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 44 | 3,467 | 2,244 | -137.26991 | 37.1 | 298.15 | 0.576 | 12.188 | -3.634 |
L.Men.a.Men.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 82 | 39 | 5,119 | 1,415 | -124.63478 | 23.237 | 298.15 | 0.477 | 13.82 | -4.121 |
S.Mei.i.L.L | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 39 | 5,447 | 1,593 | -125.20998 | 34.517 | 298.15 | 0.267 | 14.303 | -4.265 |
n.N.I.MeL.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 83 | 40 | 2,058 | 781 | -126.78817 | 48.874 | 298.15 | 0.388 | 11.609 | -3.461 |
G.S.Meq.A.N | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 62 | 33 | 818 | 370 | -106.53426 | 41.257 | 298.15 | 0.716 | 8.524 | -2.541 |
Q.V.F.Y.F | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 50 | 1,909 | 905 | -147.88581 | 22.949 | 298.15 | 0.476 | 11.689 | -3.485 |
l.Mel.T.T.MeG | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N[C@H](CC(C)C)C(=O)N1C | 5 | 79 | 36 | 4,303 | 881 | -116.61404 | 11.652 | 298.15 | 0.448 | 12.771 | -3.808 |
A.P.MeY.P.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 46 | 2,006 | 707 | -135.39028 | 6.632 | 298.15 | 0.818 | 13.373 | -3.987 |
i.MeI.MeY.MeW.i | CC[C@@H](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]([C@@H](C)CC)N(C)C(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 111 | 53 | 17,614 | 5,371 | -159.56369 | 20.3 | 298.15 | 0.73 | 17.118 | -5.104 |
C.MeW.L.W.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 52 | 1,202 | 428 | -153.98749 | 42.567 | 298.15 | 0.344 | 9.395 | -2.801 |
C.Q.S.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 44 | 372 | 371 | -135.58402 | 11.487 | 298.15 | 0.965 | 7.534 | -2.246 |
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