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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Q.Q.I.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 92 | 45 | 1,842 | 199 | -139.53149 | 45.101 | 298.15 | 0.492 | 12.807 | -3.818 |
Q.P.V.F.C | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 40 | 1,239 | 517 | -122.60219 | 23.778 | 298.15 | 0.516 | 10.206 | -3.043 |
Mef.Meq.S.l.l | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 5 | 92 | 44 | 3,797 | 1,381 | -137.09351 | 55.956 | 298.15 | 0.306 | 13.348 | -3.98 |
G.Y.Mev.A.G | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 64 | 33 | 1,915 | 402 | -102.10867 | 36.444 | 298.15 | 0.576 | 11.927 | -3.556 |
MeN.p.A.i.MeN | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 77 | 38 | 3,523 | 434 | -120.46608 | 10.913 | 298.15 | 0.563 | 13.804 | -4.116 |
G.Q.G.C.Mew | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 69 | 38 | 843 | 580 | -115.51667 | 25.363 | 298.15 | 0.84 | 7.722 | -2.302 |
N.P.P.T.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 80 | 42 | 1,563 | 638 | -129.66211 | 32.464 | 298.15 | 0.796 | 10.532 | -3.14 |
Y.A.Y.T.W | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 50 | 1,971 | 1,201 | -147.7763 | 10.654 | 298.15 | 0.695 | 12.4 | -3.697 |
Q.Q.C.W.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 47 | 1,976 | 887 | -144.18343 | 35.464 | 298.15 | 0.858 | 11.479 | -3.423 |
F.A.A.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 36 | 2,996 | 1,037 | -110.70282 | 36.357 | 298.15 | 0.55 | 13.069 | -3.897 |
S.Q.A.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 35 | 1,364 | 631 | -111.69289 | 32.302 | 298.15 | 0.554 | 10.491 | -3.128 |
W.q.MeF.F.G | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 91 | 50 | 1,209 | 493 | -145.21924 | 15.333 | 298.15 | 0.644 | 10.818 | -3.225 |
V.G.p.Y.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)CNC1=O | 5 | 82 | 44 | 1,504 | 977 | -130.07086 | 31.462 | 298.15 | 0.619 | 9.875 | -2.944 |
W.Q.Q.W.G | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 89 | 50 | 676 | 669 | -147.73464 | 7.307 | 298.15 | 1.008 | 8.577 | -2.557 |
W.q.W.V.q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 98 | 53 | 878 | 409 | -157.24332 | 37.994 | 298.15 | 0.786 | 8.922 | -2.66 |
q.C.G.Mev.A | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 5 | 64 | 32 | 2,518 | 935 | -102.38965 | 15.11 | 298.15 | 0.555 | 12.231 | -3.647 |
f.f.T.S.F | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 46 | 1,179 | 576 | -135.94454 | 41.676 | 298.15 | 0.687 | 9.984 | -2.977 |
MeC.Q.N.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 5 | 85 | 44 | 2,564 | 1,065 | -137.35355 | 15.007 | 298.15 | 0.511 | 12.365 | -3.687 |
A.V.MeA.V.N | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 33 | 2,318 | 297 | -105.48006 | 47.79 | 298.15 | 0.418 | 12.188 | -3.634 |
V.V.MeQ.S.MeQ | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 40 | 748 | 89 | -128.70691 | 80.686 | 298.15 | 0.298 | 10.338 | -3.082 |
MeW.Mes.MeL.MeW.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 109 | 54 | 9,472 | 4,893 | -160.96692 | 51.565 | 298.15 | 0.659 | 13.767 | -4.105 |
a.N.T.a.MeQ | C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 35 | 1,793 | 393 | -112.87523 | 35.549 | 298.15 | 0.439 | 11.086 | -3.305 |
S.MeF.Q.N.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 87 | 44 | 2,511 | 785 | -137.26054 | 44.157 | 298.15 | 0.554 | 11.911 | -3.551 |
Y.V.P.G.t | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 37 | 1,609 | 427 | -114.66727 | 27.712 | 298.15 | 0.54 | 11.044 | -3.293 |
W.I.T.Met.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 46 | 2,338 | 1,128 | -142.57501 | 64.151 | 298.15 | 0.405 | 10.436 | -3.111 |
G.MeC.y.MeC.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)CNC1=O | 5 | 75 | 38 | 4,687 | 2,683 | -118.10174 | 23.359 | 298.15 | 0.766 | 12.576 | -3.75 |
MeS.q.q.N.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 84 | 42 | 678 | 171 | -135.2016 | 73.646 | 298.15 | 0.218 | 10.067 | -3.002 |
N.a.C.C.y | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 37 | 1,396 | 979 | -115.10318 | 15.79 | 298.15 | 0.849 | 10.072 | -3.003 |
MeQ.MeA.I.T.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 35 | 1,114 | 115 | -112.71032 | 70.45 | 298.15 | 0.213 | 11.658 | -3.476 |
V.I.N.V.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 37 | 2,405 | 801 | -117.13747 | 60.443 | 298.15 | 0.431 | 11.508 | -3.431 |
s.y.Mev.Mel.A | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 83 | 40 | 3,156 | 616 | -125.17447 | 19.673 | 298.15 | 0.439 | 14.151 | -4.219 |
T.L.MeI.C.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 80 | 37 | 2,783 | 660 | -117.94958 | 56.88 | 298.15 | 0.534 | 12.156 | -3.624 |
V.W.V.s.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 77 | 39 | 2,149 | 891 | -119.34481 | 38.93 | 298.15 | 0.292 | 11.255 | -3.356 |
V.MeN.P.G.G | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 61 | 31 | 260 | 23 | -98.13132 | 78.726 | 298.15 | 0.301 | 7.876 | -2.348 |
I.y.V.V.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 46 | 5,680 | 2,972 | -140.07922 | 22.218 | 298.15 | 0.767 | 14.234 | -4.244 |
V.S.n.P.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 42 | 941 | 490 | -127.99805 | 29.738 | 298.15 | 0.501 | 9.826 | -2.93 |
V.t.i.MeC.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 37 | 3,434 | 1,675 | -118.96316 | 20.464 | 298.15 | 0.735 | 11.557 | -3.446 |
S.w.P.Mei.P | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 85 | 43 | 2,444 | 1,070 | -129.98904 | 31.779 | 298.15 | 0.655 | 10.701 | -3.19 |
T.W.V.T.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 41 | 1,395 | 448 | -127.47594 | 34.359 | 298.15 | 0.469 | 10.634 | -3.171 |
Y.T.Meq.MeV.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 95 | 49 | 3,211 | 1,537 | -150.63955 | 41.185 | 298.15 | 0.566 | 12.645 | -3.77 |
W.MeL.I.V.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 97 | 45 | 7,767 | 2,789 | -137.44595 | 36.357 | 298.15 | 0.568 | 14.626 | -4.361 |
Mef.G.V.G.MeQ | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC1=O | 5 | 73 | 37 | 1,994 | 470 | -114.02808 | 42.011 | 298.15 | 0.454 | 12.598 | -3.756 |
L.MeQ.I.Mes.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CO)N(C)C1=O | 5 | 79 | 37 | 4,652 | 1,608 | -119.03564 | 27.607 | 298.15 | 0.75 | 13.451 | -4.01 |
Y.Y.t.W.P | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 52 | 2,521 | 1,629 | -153.0998 | 10.714 | 298.15 | 1.116 | 12.041 | -3.59 |
MeV.MeV.I.F.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 97 | 46 | 4,309 | 531 | -138.25583 | 30.334 | 298.15 | 0.258 | 15.141 | -4.514 |
Men.Meq.Mec.Y.MeL | CC(C)C[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 94 | 47 | 4,850 | 1,777 | -146.84388 | 25.931 | 298.15 | 0.625 | 13.575 | -4.047 |
MeT.MeF.MeT.i.MeF | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 99 | 48 | 6,984 | 873 | -146.38076 | 44.467 | 298.15 | 0.376 | 14.263 | -4.252 |
L.G.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)CNC1=O | 5 | 84 | 43 | 3,809 | 2,070 | -130.5759 | 9.593 | 298.15 | 0.897 | 14.204 | -4.235 |
T.P.L.G.A | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 64 | 31 | 575 | 147 | -98.86979 | 40.91 | 298.15 | 0.368 | 10.57 | -3.151 |
C.W.Q.G.P | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 73 | 40 | 1,335 | 1,328 | -120.84236 | 6.564 | 298.15 | 1.213 | 9.478 | -2.826 |
y.Q.W.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 98 | 52 | 882 | 372 | -156.74311 | 48.407 | 298.15 | 0.652 | 9.252 | -2.758 |
C.S.y.P.P | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 5 | 71 | 38 | 1,287 | 1,009 | -116.90307 | 2.599 | 298.15 | 0.861 | 11.487 | -3.425 |
Y.MeT.V.T.a | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 39 | 2,597 | 630 | -122.91896 | 31.724 | 298.15 | 0.562 | 12.543 | -3.74 |
Meq.Y.c.I.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 98 | 51 | 4,525 | 2,888 | -153.48877 | 43.697 | 298.15 | 0.793 | 11.677 | -3.482 |
G.Q.L.G.C | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 61 | 31 | 2,256 | 1,338 | -99.21843 | 4.467 | 298.15 | 0.82 | 12.122 | -3.614 |
F.MeA.A.MeY.Y | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 88 | 47 | 3,372 | 861 | -139.13468 | 20.175 | 298.15 | 0.696 | 13.503 | -4.026 |
T.W.V.f.MeW | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 101 | 54 | 4,535 | 2,233 | -156.86543 | 13.705 | 298.15 | 0.464 | 13.143 | -3.919 |
s.c.V.Mev.G | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 64 | 31 | 2,152 | 722 | -99.95389 | 46.906 | 298.15 | 0.717 | 11.133 | -3.319 |
T.A.F.G.P | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 65 | 34 | 807 | 300 | -104.2593 | 34.179 | 298.15 | 0.557 | 9.376 | -2.796 |
F.Mel.Y.a.N | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 87 | 45 | 4,140 | 1,750 | -136.16664 | 13.752 | 298.15 | 0.835 | 13.959 | -4.162 |
MeI.Men.L.Mes.T | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 86 | 40 | 5,965 | 2,250 | -129.43514 | 36.965 | 298.15 | 0.449 | 13.174 | -3.928 |
L.MeF.Men.F.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 96 | 49 | 5,494 | 1,667 | -148.07902 | 12.924 | 298.15 | 0.487 | 14.964 | -4.461 |
t.P.n.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 36 | 2,600 | 1,305 | -115.76559 | 24.146 | 298.15 | 0.645 | 11.114 | -3.314 |
MeY.W.MeW.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 114 | 61 | 4,665 | 1,957 | -174.93223 | 19.143 | 298.15 | 0.667 | 14.188 | -4.23 |
T.I.MeL.l.a | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 84 | 37 | 4,280 | 943 | -118.88267 | 41.617 | 298.15 | 0.402 | 14.272 | -4.255 |
A.L.Mew.Q.P | 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](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 87 | 44 | 1,722 | 459 | -133.43448 | 28.891 | 298.15 | 0.522 | 11.859 | -3.536 |
N.C.W.W.C | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 84 | 48 | 472 | 467 | -141.3983 | 19.801 | 298.15 | 1.004 | 6.582 | -1.962 |
l.L.T.l.N | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 39 | 4,644 | 2,274 | -125.38162 | 75.848 | 298.15 | 0.137 | 13.596 | -4.054 |
Meq.P.C.s.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@@H](CS)C(=O)N[C@H](CO)C(=O)N1C | 5 | 78 | 38 | 1,589 | 649 | -121.27525 | 63.227 | 298.15 | 0.333 | 9.714 | -2.896 |
C.V.T.F.Q | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 40 | 1,126 | 519 | -124.51391 | 69.117 | 298.15 | 0.536 | 9.213 | -2.747 |
A.F.S.Mev.T | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 74 | 37 | 1,083 | 281 | -115.66922 | 48.33 | 298.15 | 0.182 | 11.746 | -3.502 |
Mel.G.S.S.A | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1C | 5 | 61 | 30 | 1,552 | 449 | -97.60459 | 42.092 | 298.15 | 0.463 | 10.999 | -3.279 |
T.T.Y.Met.P | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 80 | 41 | 1,686 | 769 | -129.13706 | 62.616 | 298.15 | 0.582 | 10.155 | -3.028 |
Mec.Y.A.A.S | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 5 | 66 | 35 | 2,813 | 1,259 | -109.42263 | 13.494 | 298.15 | 0.822 | 12.578 | -3.75 |
F.L.P.A.s | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 37 | 1,801 | 480 | -113.75903 | 40.242 | 298.15 | 0.596 | 10.686 | -3.186 |
MeL.L.G.G.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 5 | 75 | 36 | 3,919 | 1,542 | -110.69707 | 18.693 | 298.15 | 0.53 | 13.652 | -4.07 |
N.A.Y.F.G | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 40 | 770 | 425 | -120.32895 | 43.383 | 298.15 | 0.563 | 8.476 | -2.527 |
W.S.T.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 43 | 1,281 | 420 | -133.07324 | 56.126 | 298.15 | 0.741 | 10.175 | -3.034 |
Y.a.N.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 68 | 36 | 2,496 | 1,005 | -111.77376 | 15.452 | 298.15 | 0.775 | 11.933 | -3.558 |
i.Men.W.Men.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 96 | 48 | 3,351 | 708 | -147.27453 | 43.754 | 298.15 | 0.349 | 13.112 | -3.909 |
Met.G.W.S.G | C[C@H](O)[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1C | 5 | 66 | 36 | 1,485 | 919 | -110.73443 | 20.216 | 298.15 | 0.895 | 10.538 | -3.142 |
MeW.V.Q.V.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 90 | 45 | 2,366 | 881 | -138.51074 | 42.434 | 298.15 | 0.324 | 12.159 | -3.625 |
Mei.q.T.c.c | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N1C | 5 | 75 | 37 | 2,685 | 1,055 | -119.20164 | 17.634 | 298.15 | 0.646 | 12.496 | -3.726 |
f.T.q.q.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 85 | 45 | 269 | 103 | -140.6041 | 61.719 | 298.15 | 0.619 | 6.593 | -1.966 |
T.F.G.C.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 59 | 32 | 1,305 | 794 | -99.00782 | 7.738 | 298.15 | 0.76 | 11.188 | -3.336 |
Q.F.W.P.w | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 99 | 55 | 461 | 376 | -158.28789 | 15.979 | 298.15 | 0.829 | 7.799 | -2.325 |
W.P.MeT.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 43 | 3,231 | 1,087 | -131.08183 | 31.748 | 298.15 | 0.943 | 12.57 | -3.748 |
Q.MeF.L.L.Met | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 95 | 45 | 4,939 | 1,706 | -140.26782 | 46.839 | 298.15 | 0.434 | 13.647 | -4.069 |
I.Y.A.Y.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 45 | 2,137 | 1,355 | -137.07319 | 23.025 | 298.15 | 0.672 | 11.482 | -3.424 |
A.L.V.N.V | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 75 | 35 | 3,570 | 923 | -111.81088 | 30.676 | 298.15 | 0.695 | 13.436 | -4.006 |
n.V.s.n.F | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 75 | 40 | 518 | 123 | -124.59962 | 70.57 | 298.15 | 0.434 | 7.882 | -2.35 |
T.S.P.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 74 | 39 | 943 | 385 | -122.80146 | 31.356 | 298.15 | 0.805 | 9.765 | -2.911 |
F.Met.L.G.C | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 74 | 37 | 3,264 | 1,645 | -114.8449 | 18.329 | 298.15 | 0.793 | 13.028 | -3.884 |
F.Q.S.W.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 86 | 48 | 94 | 78 | -144.06096 | 75.236 | 298.15 | 0.381 | 3.218 | -0.959 |
F.S.T.MeF.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 79 | 42 | 769 | 228 | -128.28512 | 39.9 | 298.15 | 0.487 | 9.847 | -2.936 |
G.C.G.MeY.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 59 | 32 | 1,183 | 437 | -99.02323 | 15.079 | 298.15 | 0.838 | 11.663 | -3.477 |
I.Mev.C.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 82 | 37 | 2,185 | 415 | -117.04945 | 24.39 | 298.15 | 0.381 | 12.086 | -3.604 |
L.s.G.C.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](CO)NC1=O | 5 | 68 | 35 | 1,866 | 1,145 | -108.5079 | 27.536 | 298.15 | 0.959 | 10.528 | -3.139 |
i.Mes.V.I.t | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 82 | 37 | 2,853 | 539 | -119.77954 | 53.57 | 298.15 | 0.378 | 13.138 | -3.917 |
N.T.N.A.Y | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 40 | 1,008 | 619 | -125.50442 | 43.353 | 298.15 | 0.811 | 9.313 | -2.777 |
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