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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Met.Mes.N.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 43 | 3,602 | 1,563 | -135.73597 | 8.197 | 298.15 | 0.419 | 13.37 | -3.986 |
l.T.F.T.W | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 47 | 3,099 | 1,908 | -141.46891 | 32.769 | 298.15 | 0.566 | 11.995 | -3.576 |
Q.c.s.Mev.P | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CS)C(=O)N[C@H](CO)C(=O)N1C | 5 | 72 | 36 | 1,781 | 966 | -114.94243 | 24.983 | 298.15 | 0.903 | 10.353 | -3.087 |
C.F.MeS.i.Mey | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 88 | 45 | 5,957 | 3,005 | -136.97331 | 7.24 | 298.15 | 0.739 | 14.749 | -4.397 |
T.S.P.S.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 64 | 34 | 350 | 195 | -110.32777 | 32.056 | 298.15 | 0.59 | 6.421 | -1.914 |
A.A.N.G.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 5 | 63 | 31 | 1,654 | 383 | -99.14274 | 23.451 | 298.15 | 0.367 | 12.106 | -3.609 |
S.P.I.Mel.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 88 | 39 | 5,215 | 685 | -124.20187 | 37.443 | 298.15 | 0.348 | 13.993 | -4.172 |
L.V.N.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 38 | 2,239 | 627 | -120.3014 | 60.945 | 298.15 | 0.25 | 12.726 | -3.794 |
p.S.V.Mes.Men | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 72 | 36 | 2,089 | 541 | -115.7535 | 11.432 | 298.15 | 0.463 | 11.102 | -3.31 |
T.S.Y.A.G | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 63 | 34 | 1,285 | 672 | -107.07292 | 25.245 | 298.15 | 0.64 | 10.386 | -3.097 |
G.N.P.C.Mec | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]1CS | 5 | 60 | 32 | 768 | 439 | -101.45572 | 6.33 | 298.15 | 0.698 | 10.005 | -2.983 |
l.S.P.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 70 | 33 | 3,073 | 1,318 | -105.20047 | 13.532 | 298.15 | 0.862 | 11.798 | -3.517 |
L.P.Q.T.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 38 | 1,151 | 326 | -120.19915 | 47.131 | 298.15 | 0.626 | 9.729 | -2.901 |
Y.P.F.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 88 | 45 | 3,050 | 1,352 | -133.98335 | 12.454 | 298.15 | 0.81 | 13.159 | -3.923 |
Mel.N.q.C.Mes | 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](CS)C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 78 | 39 | 1,199 | 305 | -125.61775 | 26.136 | 298.15 | 0.582 | 12.041 | -3.59 |
S.P.N.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 60 | 33 | 137 | 137 | -105.52498 | 75.642 | 298.15 | 0.522 | 2.303 | -0.687 |
C.MeW.I.C.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC1=O | 5 | 82 | 42 | 4,308 | 2,124 | -129.00003 | 16.49 | 298.15 | 0.715 | 13.655 | -4.071 |
F.f.S.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 43 | 2,306 | 553 | -129.65659 | 44.885 | 298.15 | 0.555 | 12.653 | -3.772 |
l.N.MeQ.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 82 | 39 | 2,555 | 582 | -124.64488 | 32.248 | 298.15 | 0.498 | 12.436 | -3.708 |
L.P.S.Y.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 45 | 2,063 | 999 | -136.79817 | 11.19 | 298.15 | 0.623 | 12.578 | -3.75 |
G.F.I.F.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 43 | 1,535 | 589 | -128.91864 | 32.091 | 298.15 | 0.641 | 10.8 | -3.22 |
G.Meq.G.L.n | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 67 | 34 | 1,294 | 518 | -108.80373 | 40.176 | 298.15 | 0.772 | 10.35 | -3.086 |
G.i.S.V.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 60 | 29 | 1,368 | 431 | -93.54064 | 53.011 | 298.15 | 0.424 | 9.95 | -2.967 |
l.MeQ.V.T.MeQ | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 89 | 42 | 3,031 | 960 | -135.04022 | 50.475 | 298.15 | 0.345 | 12.668 | -3.777 |
C.P.Y.W.C | O=C1N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 81 | 45 | 1,342 | 1,180 | -133.3903 | 8.035 | 298.15 | 1.016 | 9.793 | -2.92 |
Q.F.S.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 42 | 237 | 114 | -126.65262 | 59.343 | 298.15 | 0.371 | 7.216 | -2.151 |
P.L.T.T.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 37 | 1,285 | 331 | -118.93705 | 34.549 | 298.15 | 0.37 | 10.607 | -3.162 |
Y.p.S.A.Q | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 39 | 1,376 | 900 | -121.1671 | 25.141 | 298.15 | 1.012 | 9.694 | -2.89 |
MeQ.T.N.I.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 91 | 46 | 1,469 | 219 | -144.50667 | 35.15 | 298.15 | 0.18 | 12.827 | -3.824 |
Q.A.T.Q.P | 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]([C@@H](C)O)NC1=O | 5 | 72 | 37 | 521 | 190 | -118.19758 | 52.164 | 298.15 | 0.536 | 7.455 | -2.223 |
Mew.L.C.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 5 | 87 | 43 | 6,809 | 4,461 | -131.2699 | 7.43 | 298.15 | 0.876 | 13.46 | -4.013 |
V.a.s.W.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC1=O | 5 | 71 | 37 | 947 | 444 | -113.01354 | 96.787 | 298.15 | 0.093 | 8.667 | -2.584 |
Q.l.F.S.G | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 38 | 1,778 | 1,131 | -118.09545 | 4.381 | 298.15 | 0.543 | 11.23 | -3.348 |
s.N.Y.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 48 | 1,792 | 1,366 | -144.80327 | 15.171 | 298.15 | 0.844 | 11.146 | -3.323 |
T.F.Q.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 43 | 500 | 217 | -134.9985 | 41.958 | 298.15 | 0.307 | 8.496 | -2.533 |
MeY.MeW.MeT.MeG.T | C[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 92 | 48 | 4,943 | 1,457 | -145.53121 | 14.958 | 298.15 | 0.57 | 14.249 | -4.248 |
f.S.Mey.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 76 | 41 | 1,813 | 901 | -124.31091 | 25.206 | 298.15 | 0.553 | 10.73 | -3.199 |
S.Mew.Mew.S.l | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 5 | 95 | 50 | 6,400 | 3,481 | -149.20081 | 18.415 | 298.15 | 0.607 | 12.989 | -3.873 |
V.T.G.L.V | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 72 | 33 | 2,965 | 827 | -106.21416 | 43.08 | 298.15 | 0.524 | 12.534 | -3.737 |
s.V.T.Q.P | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 36 | 779 | 237 | -115.76799 | 49.017 | 298.15 | 0.449 | 9.059 | -2.701 |
MeA.c.MeI.S.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@H](CS)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 79 | 36 | 2,995 | 460 | -115.78084 | 50.827 | 298.15 | 0.304 | 12.44 | -3.709 |
Mey.MeQ.Mew.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 105 | 56 | 4,110 | 2,200 | -166.02659 | 34.892 | 298.15 | 0.763 | 12.849 | -3.831 |
P.Meq.L.F.T | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 43 | 3,729 | 1,742 | -132.9212 | 40.994 | 298.15 | 0.607 | 12.095 | -3.606 |
Q.T.A.C.G | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 59 | 31 | 194 | 67 | -100.1274 | 57.505 | 298.15 | 0.518 | 7.199 | -2.146 |
G.Mey.Q.Mey.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 5 | 88 | 46 | 3,110 | 795 | -140.2451 | 19.171 | 298.15 | 0.411 | 13.131 | -3.915 |
T.C.V.N.G | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 62 | 32 | 912 | 441 | -103.2879 | 36.72 | 298.15 | 0.363 | 9.157 | -2.73 |
C.G.N.W.P | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 70 | 39 | 504 | 501 | -117.67501 | 15.927 | 298.15 | 1.17 | 7.57 | -2.257 |
F.L.MeL.G.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 82 | 40 | 2,275 | 869 | -123.53072 | 29.802 | 298.15 | 0.403 | 12.809 | -3.819 |
Meq.P.MeY.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 44 | 3,292 | 429 | -136.0998 | 24.296 | 298.15 | 0.349 | 13.489 | -4.022 |
P.P.L.P.MeA | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 35 | 1,010 | 97 | -108.61586 | 44.465 | 298.15 | 0.524 | 11.394 | -3.397 |
T.W.L.Y.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 99 | 53 | 3,837 | 1,947 | -157.27754 | 12.385 | 298.15 | 0.867 | 13.274 | -3.958 |
V.V.P.Q.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 39 | 1,349 | 530 | -123.63494 | 68.248 | 298.15 | 0.224 | 10.237 | -3.052 |
a.F.p.G.Y | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 39 | 927 | 389 | -115.99615 | 21.919 | 298.15 | 0.728 | 10.218 | -3.047 |
I.N.L.Y.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 84 | 42 | 2,576 | 1,460 | -130.85387 | 38.945 | 298.15 | 0.527 | 12.366 | -3.687 |
T.P.I.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 80 | 37 | 1,302 | 182 | -116.86633 | 36.695 | 298.15 | 0.383 | 12.236 | -3.648 |
P.MeL.Q.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 40 | 2,700 | 656 | -125.62208 | 53.921 | 298.15 | 0.379 | 12.072 | -3.599 |
T.G.F.A.S | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 62 | 33 | 931 | 374 | -102.99829 | 49.983 | 298.15 | 0.231 | 7.778 | -2.319 |
F.Met.G.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 37 | 1,849 | 664 | -115.66196 | 23.547 | 298.15 | 0.593 | 11.617 | -3.464 |
F.P.C.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 2,065 | 1,478 | -135.57209 | 14.097 | 298.15 | 0.804 | 11.157 | -3.326 |
W.MeG.F.MeI.Mel | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 98 | 48 | 6,400 | 1,988 | -142.83223 | 42.351 | 298.15 | 0.509 | 14.262 | -4.252 |
N.G.L.F.V | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 38 | 1,765 | 739 | -117.19729 | 46.76 | 298.15 | 0.403 | 11.819 | -3.524 |
W.A.G.t.Q | 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)NC(=O)CNC1=O | 5 | 72 | 39 | 223 | 71 | -119.51326 | 70.89 | 298.15 | 0.483 | 6.668 | -1.988 |
MeG.L.Mec.F.P | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 77 | 38 | 2,833 | 626 | -116.10752 | 31.339 | 298.15 | 0.815 | 12.724 | -3.794 |
MeS.S.l.P.MeV | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 36 | 3,282 | 996 | -115.59922 | 27.707 | 298.15 | 0.513 | 13.375 | -3.988 |
A.I.F.q.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 37 | 942 | 266 | -114.03232 | 59.443 | 298.15 | 0.459 | 9.997 | -2.981 |
q.f.Mew.MeG.F | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C1=O | 5 | 94 | 51 | 3,051 | 1,185 | -148.38022 | 11.287 | 298.15 | 0.872 | 14.07 | -4.195 |
N.W.Y.Mes.Mes | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]1CO | 5 | 87 | 48 | 1,638 | 922 | -145.6968 | 22.336 | 298.15 | 0.964 | 10.781 | -3.215 |
L.V.P.Y.f | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 45 | 4,947 | 2,119 | -134.99334 | 21.331 | 298.15 | 0.935 | 14.117 | -4.209 |
V.f.F.Y.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 87 | 46 | 2,395 | 1,309 | -135.05933 | 34.543 | 298.15 | 0.373 | 11.086 | -3.305 |
T.I.t.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 83 | 39 | 3,498 | 1,454 | -126.27711 | 20.566 | 298.15 | 0.444 | 12.825 | -3.824 |
p.l.I.Mef.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 89 | 42 | 3,136 | 868 | -127.68721 | 28.864 | 298.15 | 0.587 | 12.755 | -3.803 |
MeN.s.S.a.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N1C | 5 | 71 | 35 | 3,231 | 910 | -113.60025 | 24.345 | 298.15 | 0.686 | 13.262 | -3.954 |
F.p.F.T.MeL | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 90 | 45 | 3,102 | 1,231 | -134.98535 | 38.213 | 298.15 | 0.813 | 12.698 | -3.786 |
N.A.Y.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 36 | 1,257 | 532 | -111.77424 | 20.02 | 298.15 | 0.711 | 11.077 | -3.303 |
Mev.Y.L.A.Mef | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 5 | 92 | 45 | 5,071 | 1,120 | -135.99936 | 19.563 | 298.15 | 0.415 | 15.053 | -4.488 |
C.MeV.T.Mec.q | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 75 | 37 | 1,977 | 643 | -119.20384 | 33.952 | 298.15 | 0.245 | 11.069 | -3.3 |
C.T.MeG.MeA.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)N(C)C(=O)CN(C)C1=O | 5 | 55 | 28 | 984 | 202 | -90.45769 | 81.096 | 298.15 | 0.336 | 8.548 | -2.549 |
C.Q.Mes.F.Y | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CO | 5 | 83 | 45 | 2,193 | 1,432 | -137.1396 | 7.595 | 298.15 | 0.704 | 11.04 | -3.292 |
a.c.MeY.MeQ.MeY | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 89 | 47 | 4,462 | 1,746 | -143.47946 | 43.48 | 298.15 | 0.676 | 13.149 | -3.92 |
I.A.P.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 81 | 36 | 4,109 | 1,067 | -113.80337 | 53.157 | 298.15 | 0.434 | 13.665 | -4.074 |
Mes.Mes.S.l.C | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC1=O | 5 | 69 | 34 | 2,351 | 1,115 | -111.24946 | 29.132 | 298.15 | 0.455 | 11.564 | -3.448 |
N.MeW.MeN.Y.F | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 99 | 55 | 2,424 | 1,203 | -162.12034 | 15.096 | 298.15 | 0.465 | 12.126 | -3.615 |
c.c.C.I.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 69 | 34 | 3,002 | 1,558 | -109.61535 | 24.305 | 298.15 | 0.805 | 11.545 | -3.442 |
S.A.Mes.G.W | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CO)N(C)C1=O | 5 | 66 | 36 | 967 | 586 | -110.73466 | 21.751 | 298.15 | 0.6 | 9.405 | -2.804 |
C.I.Y.W.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 44 | 2,575 | 1,775 | -131.15284 | 13.191 | 298.15 | 1.072 | 11.981 | -3.572 |
C.N.G.I.MeL | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 73 | 35 | 3,495 | 1,104 | -111.88876 | 29.48 | 298.15 | 0.582 | 12.255 | -3.654 |
W.Mes.W.G.s | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CO | 5 | 80 | 45 | 818 | 564 | -133.36797 | 17.754 | 298.15 | 1.034 | 9.079 | -2.707 |
C.MeW.G.Y.a | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 5 | 76 | 42 | 1,873 | 890 | -124.82398 | 15.831 | 298.15 | 1.243 | 12.191 | -3.635 |
T.t.w.S.W | C[C@H](O)[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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 48 | 869 | 387 | -143.77813 | 41.298 | 298.15 | 0.812 | 8.843 | -2.636 |
MeW.Y.MeY.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 96 | 52 | 3,895 | 1,484 | -154.10941 | 17.87 | 298.15 | 0.814 | 14.196 | -4.233 |
A.f.MeT.MeS.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 75 | 38 | 1,888 | 226 | -117.81623 | 77.623 | 298.15 | 0.43 | 11.435 | -3.409 |
L.F.MeW.P.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 48 | 2,616 | 883 | -142.72596 | 16.479 | 298.15 | 0.634 | 13.258 | -3.953 |
P.I.S.Mel.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 93 | 45 | 3,723 | 1,512 | -137.32913 | 38.701 | 298.15 | 0.5 | 12.36 | -3.685 |
I.S.G.Q.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 78 | 41 | 622 | 239 | -125.83824 | 21.052 | 298.15 | 0.717 | 9.862 | -2.94 |
P.S.C.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 64 | 34 | 311 | 308 | -109.50594 | 33.072 | 298.15 | 1.171 | 6.123 | -1.826 |
I.T.N.l.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 38 | 2,230 | 447 | -121.20541 | 45.331 | 298.15 | 0.567 | 12.189 | -3.634 |
Y.Y.P.p.L | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 46 | 2,267 | 891 | -138.06121 | 9.966 | 298.15 | 0.905 | 12.858 | -3.834 |
Y.P.Q.f.W | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 96 | 53 | 2,220 | 1,689 | -154.62103 | 7.569 | 298.15 | 0.892 | 10.871 | -3.241 |
N.T.S.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 36 | 621 | 193 | -116.93928 | 29.941 | 298.15 | 0.322 | 9.523 | -2.839 |
P.T.P.Mei.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 83 | 38 | 4,338 | 735 | -120.02703 | 36.736 | 298.15 | 0.406 | 13.519 | -4.031 |
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