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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mef.V.P.MeQ.F | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 93 | 47 | 4,641 | 1,081 | -140.57667 | 41.094 | 298.15 | 0.684 | 13.723 | -4.092 |
A.Y.P.F.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 43 | 817 | 307 | -128.82454 | 18.486 | 298.15 | 0.502 | 9.971 | -2.973 |
C.G.W.MeL.q | CC(C)C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 81 | 42 | 4,034 | 2,096 | -128.19009 | 10.454 | 298.15 | 0.998 | 13.065 | -3.895 |
Q.t.Mec.W.Mec | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 83 | 44 | 1,712 | 851 | -135.50449 | 50.406 | 298.15 | 0.575 | 9.682 | -2.887 |
L.n.n.MeA.Mev | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 79 | 38 | 1,714 | 401 | -121.47825 | 60.147 | 298.15 | 0.306 | 12.366 | -3.687 |
I.C.G.T.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 68 | 34 | 920 | 345 | -109.62236 | 27.313 | 298.15 | 0.518 | 10.451 | -3.116 |
Mey.Mey.MeF.Q.P | CN1C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 102 | 54 | 5,074 | 1,223 | -160.4455 | 4.682 | 298.15 | 0.54 | 15.141 | -4.514 |
p.MeW.L.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 89 | 43 | 5,323 | 1,933 | -130.10276 | 25.058 | 298.15 | 0.824 | 13.99 | -4.171 |
N.I.G.MeY.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](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 5 | 81 | 42 | 875 | 356 | -130.94051 | 26.491 | 298.15 | 0.45 | 10.694 | -3.188 |
L.V.G.V.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 72 | 33 | 1,718 | 294 | -104.30331 | 44.021 | 298.15 | 0.401 | 12.707 | -3.788 |
Q.MeN.V.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 45 | 2,389 | 628 | -140.44214 | 23.411 | 298.15 | 0.487 | 12.835 | -3.827 |
V.t.C.C.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 66 | 33 | 3,362 | 1,879 | -107.27195 | 13.607 | 298.15 | 0.989 | 12.496 | -3.726 |
L.Mev.N.Q.Mev | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 88 | 41 | 3,189 | 915 | -130.97687 | 81.999 | 298.15 | 0.146 | 13.363 | -3.984 |
G.S.L.P.F | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 36 | 1,249 | 557 | -110.58428 | 8.736 | 298.15 | 0.565 | 11.672 | -3.48 |
Mey.N.L.W.Mei | 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(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 103 | 52 | 5,655 | 2,465 | -156.56993 | 25.152 | 298.15 | 0.597 | 13.984 | -4.169 |
Q.C.G.N.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 69 | 38 | 515 | 401 | -117.44009 | 17.173 | 298.15 | 0.953 | 8.073 | -2.407 |
P.T.W.T.S | 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]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 77 | 41 | 1,710 | 1,060 | -126.46249 | 24.1 | 298.15 | 1.08 | 10.811 | -3.223 |
V.N.MeN.Q.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 41 | 431 | 89 | -131.30633 | 44.21 | 298.15 | 0.23 | 8.941 | -2.666 |
G.n.Y.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 45 | 1,379 | 993 | -135.30592 | 12.418 | 298.15 | 1.259 | 10.548 | -3.145 |
V.L.N.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C1=O | 5 | 82 | 38 | 4,240 | 1,973 | -120.30272 | 63.262 | 298.15 | 0.337 | 12.987 | -3.872 |
Y.W.L.MeY.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 108 | 57 | 4,958 | 2,375 | -169.20609 | 26.189 | 298.15 | 0.635 | 12.983 | -3.871 |
N.I.F.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 45 | 1,753 | 452 | -136.15409 | 39.791 | 298.15 | 0.585 | 11.671 | -3.48 |
L.P.Y.MeV.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 93 | 46 | 7,249 | 1,675 | -138.15916 | 35.963 | 298.15 | 0.733 | 13.871 | -4.136 |
S.MeW.T.C.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 40 | 1,668 | 940 | -124.38318 | 20.955 | 298.15 | 0.798 | 10.143 | -3.024 |
F.A.L.V.Q | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 40 | 1,105 | 262 | -123.53583 | 62.981 | 298.15 | 0.274 | 10.439 | -3.112 |
C.MeQ.MeL.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 91 | 41 | 7,810 | 2,950 | -130.88832 | 34.679 | 298.15 | 0.761 | 14.453 | -4.309 |
n.P.V.F.n | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 41 | 332 | 78 | -125.86012 | 38.368 | 298.15 | 0.237 | 8.325 | -2.482 |
G.V.I.Y.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 40 | 2,073 | 803 | -124.4429 | 44.806 | 298.15 | 0.464 | 10.365 | -3.09 |
S.Q.A.C.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 60 | 32 | 945 | 696 | -104.18233 | 25.718 | 298.15 | 1.135 | 8.686 | -2.59 |
MeQ.S.MeW.V.MeS | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C1=O | 5 | 88 | 45 | 2,778 | 1,027 | -139.39935 | 45.128 | 298.15 | 0.496 | 12.135 | -3.618 |
N.L.Met.Mec.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 86 | 40 | 3,820 | 1,401 | -128.61606 | 60.845 | 298.15 | 0.318 | 13.145 | -3.919 |
Q.MeV.P.Y.S | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 82 | 42 | 728 | 273 | -130.66234 | 70.847 | 298.15 | 0.289 | 8.568 | -2.555 |
A.Y.a.G.l | CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 67 | 34 | 3,188 | 844 | -105.2796 | 15.388 | 298.15 | 0.764 | 13.553 | -4.041 |
MeF.F.N.Y.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 92 | 51 | 648 | 253 | -151.21725 | 38.779 | 298.15 | 0.511 | 8.971 | -2.675 |
S.Y.s.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 41 | 1,353 | 851 | -129.40591 | 25.893 | 298.15 | 0.714 | 9.441 | -2.815 |
A.Q.C.C.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 63 | 33 | 269 | 201 | -104.62463 | 44.192 | 298.15 | 0.757 | 6.343 | -1.891 |
MeI.S.MeI.G.V | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 78 | 35 | 3,573 | 492 | -112.53641 | 43.127 | 298.15 | 0.266 | 13.567 | -4.045 |
A.N.Y.q.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 40 | 587 | 331 | -124.68796 | 21.49 | 298.15 | 0.574 | 8.536 | -2.545 |
W.W.MeV.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 51 | 4,863 | 1,940 | -151.47586 | 44.529 | 298.15 | 0.424 | 12.77 | -3.808 |
Mef.S.Y.Met.C | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 83 | 44 | 6,197 | 2,933 | -134.7076 | 17.269 | 298.15 | 0.949 | 14.352 | -4.279 |
T.Mey.Mec.W.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 89 | 47 | 3,729 | 1,312 | -141.55706 | 39.579 | 298.15 | 0.549 | 12.994 | -3.874 |
A.MeT.s.Q.s | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 66 | 34 | 2,255 | 1,116 | -111.33658 | 8.994 | 298.15 | 0.462 | 11.712 | -3.492 |
C.I.V.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 35 | 4,341 | 2,419 | -111.80401 | 25.27 | 298.15 | 0.775 | 12.207 | -3.639 |
C.MeS.l.Q.P | CC(C)C[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 37 | 1,947 | 805 | -118.1115 | 41.527 | 298.15 | 0.692 | 10.113 | -3.015 |
Y.F.Meq.l.p | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 94 | 48 | 4,848 | 2,322 | -144.65081 | 26.82 | 298.15 | 0.923 | 11.552 | -3.444 |
MeQ.y.MeG.s.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 81 | 41 | 5,357 | 1,946 | -128.5062 | 29.937 | 298.15 | 0.811 | 12.227 | -3.645 |
I.G.P.P.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 68 | 33 | 502 | 89 | -104.19761 | 22.901 | 298.15 | 0.443 | 10.551 | -3.146 |
Met.G.W.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC1=O | 5 | 74 | 38 | 1,625 | 508 | -116.1763 | 22.989 | 298.15 | 0.306 | 12.297 | -3.666 |
I.L.Mef.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 92 | 46 | 5,300 | 2,316 | -136.49608 | 31.833 | 298.15 | 0.718 | 13.447 | -4.009 |
C.P.I.N.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 33 | 656 | 267 | -104.54234 | 21.077 | 298.15 | 0.644 | 9.618 | -2.868 |
S.MeY.MeW.Q.MeY | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 103 | 56 | 2,123 | 867 | -166.93185 | 25.01 | 298.15 | 0.538 | 11.878 | -3.541 |
P.A.L.N.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 35 | 1,374 | 416 | -111.69974 | 31.355 | 298.15 | 0.352 | 11.127 | -3.318 |
I.L.I.Mei.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](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 93 | 40 | 6,600 | 2,381 | -128.37838 | 34.038 | 298.15 | 0.394 | 14.435 | -4.304 |
P.MeT.L.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 90 | 43 | 5,260 | 2,170 | -133.6724 | 34.775 | 298.15 | 0.683 | 13.828 | -4.123 |
V.s.s.y.Mev | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O | 5 | 78 | 39 | 2,230 | 929 | -122.90734 | 18.571 | 298.15 | 0.757 | 12.56 | -3.745 |
Q.Y.F.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 48 | 1,237 | 956 | -144.82006 | 19.261 | 298.15 | 0.844 | 8.854 | -2.64 |
I.P.S.T.P | CC[C@H](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 | 72 | 35 | 936 | 115 | -111.42894 | 31.902 | 298.15 | 0.592 | 9.635 | -2.873 |
F.F.a.W.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 96 | 50 | 4,360 | 2,045 | -145.05423 | 32.226 | 298.15 | 0.537 | 13.742 | -4.097 |
W.P.Mew.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 90 | 49 | 2,056 | 1,400 | -145.02895 | 14.676 | 298.15 | 0.878 | 11.121 | -3.316 |
Q.Y.W.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 48 | 2,825 | 1,774 | -143.90822 | 18.029 | 298.15 | 0.468 | 11.721 | -3.494 |
C.N.MeS.W.C | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CO | 5 | 74 | 41 | 1,354 | 916 | -125.99736 | 8.052 | 298.15 | 0.907 | 10.227 | -3.049 |
Y.Mes.W.MeC.c | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CO | 5 | 84 | 46 | 3,512 | 2,166 | -138.46672 | 23.952 | 298.15 | 0.946 | 11.892 | -3.546 |
V.P.N.S.s | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 66 | 34 | 773 | 322 | -109.42608 | 54.977 | 298.15 | 0.634 | 7.678 | -2.289 |
C.S.MeS.C.MeS | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]1CO | 5 | 61 | 32 | 1,272 | 581 | -104.98776 | 14.498 | 298.15 | 0.774 | 10.797 | -3.219 |
W.Q.T.C.Y | C[C@@H](O)[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](CS)NC1=O | 5 | 87 | 48 | 1,392 | 966 | -144.88795 | 5.283 | 298.15 | 0.938 | 11.742 | -3.501 |
W.L.Meq.A.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 83 | 42 | 1,270 | 546 | -128.1099 | 67.378 | 298.15 | 0.202 | 11.453 | -3.415 |
A.Mei.t.MeW.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1C | 5 | 94 | 48 | 4,195 | 1,066 | -144.64049 | 60.683 | 298.15 | 0.332 | 12.146 | -3.621 |
N.T.q.S.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 38 | 1,979 | 1,181 | -123.27125 | 24.266 | 298.15 | 0.676 | 11.024 | -3.287 |
T.G.G.F.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 5 | 72 | 40 | 1,655 | 1,005 | -118.39368 | 13.676 | 298.15 | 0.918 | 10.588 | -3.157 |
i.G.F.i.Men | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 82 | 40 | 3,569 | 819 | -123.53031 | 47.04 | 298.15 | 0.489 | 12.521 | -3.733 |
F.L.F.S.Mew | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 97 | 51 | 2,892 | 1,650 | -149.11909 | 23.985 | 298.15 | 0.601 | 12.462 | -3.716 |
C.N.A.A.C | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 56 | 30 | 1,385 | 754 | -96.13572 | 42.243 | 298.15 | 0.833 | 8.866 | -2.643 |
c.Q.Mey.MeS.n | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 80 | 43 | 1,716 | 840 | -135.08153 | 25.013 | 298.15 | 0.683 | 10.779 | -3.214 |
MeG.T.C.w.W | C[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 46 | 1,052 | 636 | -135.72506 | 49.026 | 298.15 | 0.721 | 8.197 | -2.444 |
MeN.C.S.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 78 | 40 | 3,221 | 1,425 | -124.50812 | 11.073 | 298.15 | 0.637 | 12.976 | -3.869 |
Men.MeN.MeN.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](C)NC1=O | 5 | 80 | 40 | 2,372 | 307 | -127.97009 | 55.253 | 298.15 | 0.305 | 12.258 | -3.655 |
Mef.G.Men.T.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 78 | 40 | 1,632 | 176 | -125.33463 | 87.619 | 298.15 | 0.203 | 10.664 | -3.179 |
S.I.N.G.w | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 40 | 1,000 | 579 | -122.66791 | 18.147 | 298.15 | 0.867 | 10.66 | -3.178 |
Y.Mef.l.W.MeC | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 101 | 53 | 3,867 | 2,072 | -155.54594 | 20.059 | 298.15 | 0.869 | 13.264 | -3.955 |
F.V.I.Q.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 39 | 3,279 | 1,284 | -120.36218 | 12.574 | 298.15 | 0.565 | 13.128 | -3.914 |
P.MeC.L.w.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 90 | 44 | 5,669 | 2,248 | -133.34555 | 12.669 | 298.15 | 0.699 | 14.667 | -4.373 |
MeI.A.A.T.MeQ | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 76 | 36 | 2,550 | 245 | -115.87589 | 41.444 | 298.15 | 0.278 | 14.012 | -4.178 |
MeI.Mel.F.V.P | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 94 | 43 | 6,078 | 1,246 | -131.85497 | 17.944 | 298.15 | 0.411 | 15.115 | -4.506 |
N.T.P.L.T | CC(C)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]([C@@H](C)O)NC1=O | 5 | 75 | 37 | 1,867 | 819 | -118.93132 | 20.591 | 298.15 | 0.568 | 11.986 | -3.574 |
F.C.S.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 40 | 2,155 | 1,337 | -124.50488 | 18.506 | 298.15 | 0.823 | 11.618 | -3.464 |
S.G.MeC.F.W | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 5 | 76 | 42 | 1,041 | 634 | -124.80734 | 17.341 | 298.15 | 0.592 | 9.026 | -2.691 |
F.S.G.MeN.N | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 5 | 69 | 38 | 776 | 330 | -118.25653 | 31.74 | 298.15 | 0.603 | 7.859 | -2.343 |
MeW.V.G.Mes.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@@H](CO)N(C)C(=O)CNC1=O | 5 | 71 | 37 | 1,816 | 541 | -113.00516 | 42.175 | 298.15 | 0.433 | 11.659 | -3.476 |
Y.P.W.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 50 | 2,221 | 1,401 | -149.23177 | 14.193 | 298.15 | 0.655 | 11.816 | -3.523 |
w.T.I.L.s | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 87 | 43 | 1,826 | 806 | -132.911 | 58.398 | 298.15 | 0.276 | 11.719 | -3.494 |
Met.c.F.C.Q | C[C@H](O)[C@@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 76 | 40 | 1,324 | 579 | -124.59294 | 9.138 | 298.15 | 0.645 | 11.278 | -3.362 |
Q.A.W.MeY.G | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 45 | 1,342 | 768 | -134.40704 | 40.052 | 298.15 | 0.888 | 9.158 | -2.73 |
I.T.c.W.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 95 | 50 | 5,769 | 3,653 | -148.39078 | 20.073 | 298.15 | 0.804 | 12.271 | -3.659 |
S.I.Mef.f.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O | 5 | 92 | 45 | 4,915 | 1,614 | -135.98485 | 21.65 | 298.15 | 0.552 | 13.932 | -4.154 |
A.P.V.C.Mef | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 74 | 37 | 2,313 | 666 | -112.93733 | 27.413 | 298.15 | 0.476 | 12.516 | -3.732 |
F.L.F.Mei.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 92 | 45 | 5,930 | 3,080 | -135.16917 | 40.469 | 298.15 | 0.551 | 13.035 | -3.886 |
C.V.C.i.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 64 | 31 | 2,724 | 1,527 | -99.13572 | 25.864 | 298.15 | 0.73 | 12.373 | -3.689 |
MeL.I.G.Mei.c | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N1C | 5 | 81 | 36 | 5,285 | 1,437 | -114.88827 | 56.037 | 298.15 | 0.461 | 13.093 | -3.904 |
L.N.N.F.N | CC(C)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](CC(N)=O)NC1=O | 5 | 81 | 43 | 934 | 348 | -133.35789 | 16.087 | 298.15 | 0.547 | 11.088 | -3.306 |
C.MeG.V.Y.MeG | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 68 | 35 | 4,177 | 960 | -108.52528 | 10.851 | 298.15 | 0.702 | 13.749 | -4.099 |
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