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.I.Q.t.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 35 | 354 | 68 | -113.61699 | 58.212 | 298.15 | 0.23 | 10.135 | -3.022 |
Mec.s.V.Y.A | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 37 | 2,318 | 963 | -115.75522 | 20.707 | 298.15 | 0.475 | 11.987 | -3.574 |
y.y.MeW.N.MeY | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 107 | 60 | 3,628 | 2,165 | -175.50284 | 22.215 | 298.15 | 1.119 | 12.118 | -3.613 |
Y.L.Y.S.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 45 | 3,097 | 1,869 | -137.80865 | 16.948 | 298.15 | 0.705 | 13.263 | -3.954 |
W.I.F.F.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 107 | 58 | 1,723 | 564 | -164.51936 | 30.248 | 298.15 | 0.647 | 11.66 | -3.476 |
Q.y.V.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 45 | 1,615 | 550 | -140.44375 | 56.503 | 298.15 | 0.331 | 10.997 | -3.279 |
A.G.Y.T.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 63 | 34 | 1,286 | 638 | -106.25711 | 14.908 | 298.15 | 0.579 | 9.585 | -2.858 |
n.I.G.G.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 5 | 58 | 30 | 1,462 | 902 | -96.86727 | 28.361 | 298.15 | 0.882 | 9.825 | -2.929 |
Mef.P.P.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 81 | 40 | 4,162 | 1,136 | -121.42772 | 12.464 | 298.15 | 0.86 | 13.697 | -4.084 |
I.A.T.Q.T | 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)O)NC(=O)[C@H](C)NC1=O | 5 | 74 | 36 | 1,603 | 308 | -116.77981 | 52.996 | 298.15 | 0.212 | 11.156 | -3.326 |
Y.W.L.L.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 97 | 50 | 4,954 | 3,412 | -150.24009 | 43.608 | 298.15 | 0.547 | 12.302 | -3.668 |
F.I.A.A.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 80 | 41 | 3,602 | 1,287 | -123.33356 | 26.953 | 298.15 | 0.674 | 13.199 | -3.935 |
V.W.F.MeC.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 51 | 4,821 | 2,846 | -149.2098 | 9.499 | 298.15 | 0.736 | 14.084 | -4.199 |
C.Y.P.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 41 | 924 | 533 | -127.58148 | 14.491 | 298.15 | 0.954 | 9.791 | -2.919 |
T.L.W.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 49 | 5,145 | 3,288 | -147.81125 | 20.429 | 298.15 | 0.656 | 13.485 | -4.02 |
G.Mec.n.Mec.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)CNC1=O | 5 | 68 | 34 | 2,872 | 881 | -108.80053 | 30.264 | 298.15 | 0.753 | 11.583 | -3.453 |
C.Y.Mel.W.W | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 102 | 55 | 5,382 | 3,899 | -160.12131 | 9.703 | 298.15 | 0.773 | 13.26 | -3.954 |
Mel.A.F.Mev.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 90 | 41 | 9,234 | 1,856 | -126.53726 | 11.47 | 298.15 | 0.417 | 15.035 | -4.483 |
Y.Y.C.S.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 5 | 84 | 47 | 1,606 | 1,152 | -140.10751 | 5.557 | 298.15 | 1.091 | 12.154 | -3.624 |
C.n.I.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 70 | 34 | 1,679 | 615 | -108.72061 | 33.511 | 298.15 | 0.566 | 11.346 | -3.383 |
S.P.A.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 65 | 34 | 145 | 25 | -104.25774 | 67.817 | 298.15 | 0.262 | 7.392 | -2.204 |
s.W.L.s.s | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O | 5 | 76 | 40 | 1,729 | 997 | -124.30328 | 26.831 | 298.15 | 0.835 | 9.775 | -2.914 |
P.Y.I.Q.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 41 | 1,958 | 970 | -126.59634 | 30.962 | 298.15 | 0.524 | 11.01 | -3.283 |
C.Mel.Mel.MeY.N | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 93 | 45 | 5,613 | 1,777 | -140.3514 | 31.943 | 298.15 | 0.587 | 13.331 | -3.975 |
G.L.T.L.s | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 33 | 2,904 | 1,376 | -107.10923 | 0.417 | 298.15 | 0.685 | 13.184 | -3.931 |
Y.L.i.T.Meq | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 93 | 45 | 3,997 | 1,906 | -141.17595 | 51.432 | 298.15 | 0.381 | 13.432 | -4.005 |
N.S.Y.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 84 | 42 | 3,830 | 1,524 | -131.66996 | 24.984 | 298.15 | 0.802 | 13.379 | -3.989 |
W.W.F.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 53 | 840 | 689 | -153.03948 | 10.719 | 298.15 | 1.139 | 9.633 | -2.872 |
T.Y.W.C.Mec | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 46 | 1,739 | 1,008 | -138.47215 | 8.64 | 298.15 | 0.835 | 12.027 | -3.586 |
MeN.Mes.Y.Y.C | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 5 | 84 | 46 | 2,752 | 1,245 | -141.22202 | 17.635 | 298.15 | 0.949 | 12.411 | -3.7 |
c.A.MeC.MeC.G | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C1=O | 5 | 56 | 29 | 1,769 | 376 | -92.88433 | 7.893 | 298.15 | 0.602 | 12.805 | -3.818 |
G.W.Y.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 80 | 44 | 1,626 | 968 | -130.96682 | 7.725 | 298.15 | 0.999 | 11.19 | -3.336 |
V.Mey.P.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 81 | 40 | 3,608 | 987 | -124.17038 | 17.503 | 298.15 | 0.664 | 13.279 | -3.959 |
P.P.Y.i.T | 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@@H](C)O)NC1=O | 5 | 82 | 41 | 4,263 | 2,153 | -126.32947 | 12.015 | 298.15 | 0.855 | 13.754 | -4.101 |
N.C.p.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 60 | 33 | 522 | 522 | -104.70795 | 11.74 | 298.15 | 1.135 | 8.061 | -2.403 |
C.I.L.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 67 | 32 | 4,732 | 2,695 | -102.29969 | 9.898 | 298.15 | 0.905 | 13.575 | -4.047 |
MeC.I.V.L.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](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 38 | 8,053 | 2,968 | -121.22569 | 39.596 | 298.15 | 0.537 | 13.93 | -4.153 |
Met.I.Meq.W.I | 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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 99 | 48 | 8,175 | 4,273 | -148.0047 | 40.702 | 298.15 | 0.542 | 13.458 | -4.012 |
W.C.Y.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 47 | 1,945 | 1,286 | -139.64878 | 22.038 | 298.15 | 0.974 | 10.626 | -3.168 |
N.P.G.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 64 | 32 | 952 | 223 | -101.30056 | 44.821 | 298.15 | 0.587 | 9.409 | -2.805 |
Y.T.I.S.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 41 | 1,098 | 473 | -129.40481 | 31.635 | 298.15 | 0.426 | 10.935 | -3.26 |
S.N.V.F.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 41 | 768 | 209 | -127.76056 | 50.718 | 298.15 | 0.376 | 9.982 | -2.976 |
S.Mey.MeL.V.Mey | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 97 | 48 | 11,263 | 4,018 | -147.30493 | 12.495 | 298.15 | 0.902 | 15.852 | -4.726 |
T.F.W.W.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 99 | 54 | 2,820 | 1,270 | -157.76587 | 32.492 | 298.15 | 1.05 | 11.796 | -3.517 |
I.S.L.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 87 | 38 | 5,080 | 1,944 | -122.04321 | 70.085 | 298.15 | 0.254 | 14.351 | -4.279 |
L.A.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](C)NC1=O | 5 | 71 | 35 | 1,755 | 772 | -111.69625 | 21.26 | 298.15 | 0.671 | 11.792 | -3.516 |
W.V.Mew.N.MeW | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 108 | 59 | 5,675 | 3,017 | -170.20368 | 24.403 | 298.15 | 0.606 | 12.817 | -3.821 |
Y.Q.V.Q.A | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 42 | 2,022 | 1,212 | -130.9389 | 38.758 | 298.15 | 0.656 | 11.198 | -3.339 |
A.F.Y.F.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 51 | 3,374 | 1,896 | -147.68772 | 15.641 | 298.15 | 1.132 | 12.719 | -3.792 |
V.S.Y.MeS.Meq | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 82 | 42 | 1,801 | 949 | -132.57138 | 38.333 | 298.15 | 0.519 | 11.741 | -3.5 |
MeF.MeF.P.S.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1ccccc1 | 5 | 88 | 46 | 2,204 | 909 | -138.29921 | 6.235 | 298.15 | 0.578 | 12.025 | -3.585 |
L.Q.C.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 77 | 37 | 2,673 | 1,534 | -119.11891 | 28.341 | 298.15 | 0.389 | 11.455 | -3.415 |
I.Men.MeS.Mew.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 94 | 48 | 2,524 | 1,180 | -148.16347 | 36.012 | 298.15 | 0.36 | 11.725 | -3.496 |
i.MeT.W.MeY.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 91 | 47 | 1,717 | 629 | -141.47428 | 33.691 | 298.15 | 0.305 | 12.869 | -3.837 |
W.I.Y.F.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 107 | 57 | 5,023 | 2,861 | -164.02031 | 14.878 | 298.15 | 0.823 | 13.545 | -4.038 |
C.G.A.A.T | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 52 | 27 | 1,029 | 355 | -87.29095 | 18.245 | 298.15 | 0.497 | 10.756 | -3.207 |
I.C.S.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 72 | 37 | 774 | 375 | -119.28266 | 20.158 | 298.15 | 0.553 | 9.398 | -2.802 |
T.t.W.G.G | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 66 | 36 | 1,938 | 1,234 | -110.73976 | 19.597 | 298.15 | 0.921 | 10.688 | -3.187 |
Mey.N.Met.T.F | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 89 | 47 | 2,237 | 833 | -144.29847 | 43.699 | 298.15 | 0.513 | 11.869 | -3.539 |
S.G.P.G.c | O=C1CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CS)N1 | 5 | 50 | 27 | 541 | 539 | -86.27637 | 9.349 | 298.15 | 1.159 | 8.593 | -2.562 |
Y.I.A.N.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 85 | 45 | 1,953 | 802 | -137.07306 | 11.271 | 298.15 | 0.707 | 12.928 | -3.854 |
V.Y.s.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 81 | 41 | 2,556 | 1,559 | -128.50684 | 42.89 | 298.15 | 0.536 | 11.798 | -3.518 |
T.MeS.T.C.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 73 | 38 | 1,436 | 389 | -119.81375 | 21.968 | 298.15 | 0.397 | 11.811 | -3.522 |
MeF.S.S.W.MeF | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1ccccc1 | 5 | 92 | 50 | 2,321 | 1,016 | -146.84773 | 10.17 | 298.15 | 0.576 | 12.695 | -3.785 |
MeC.S.S.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C1=O | 5 | 65 | 32 | 3,348 | 1,236 | -104.01919 | 20.082 | 298.15 | 0.616 | 11.867 | -3.538 |
C.N.N.MeA.MeG | C[C@H]1C(=O)N(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 62 | 33 | 1,003 | 267 | -105.71777 | 47.367 | 298.15 | 0.475 | 9.624 | -2.869 |
P.MeA.A.T.A | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 61 | 30 | 1,041 | 76 | -95.70324 | 32.396 | 298.15 | 0.371 | 11.689 | -3.485 |
L.N.V.A.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 34 | 1,431 | 539 | -109.54152 | 37.806 | 298.15 | 0.315 | 11.239 | -3.351 |
MeT.T.A.MeA.W | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C1=O | 5 | 78 | 40 | 2,277 | 497 | -123.41305 | 10.518 | 298.15 | 0.316 | 13.261 | -3.954 |
Y.V.S.G.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 62 | 33 | 1,082 | 623 | -103.00474 | 53.078 | 298.15 | 0.896 | 8.834 | -2.634 |
L.I.MeW.MeF.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 109 | 55 | 8,310 | 2,731 | -161.79915 | 22.03 | 298.15 | 0.629 | 15.223 | -4.539 |
Q.Y.Mel.Q.P | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 91 | 46 | 928 | 429 | -142.60103 | 30.717 | 298.15 | 0.152 | 10.363 | -3.09 |
Y.F.Met.V.P | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 88 | 45 | 3,391 | 685 | -135.89041 | 36.012 | 298.15 | 0.519 | 12.694 | -3.785 |
S.Q.C.Y.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 40 | 508 | 366 | -124.41146 | 38.166 | 298.15 | 0.916 | 6.361 | -1.897 |
Y.Q.C.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 47 | 2,047 | 1,621 | -142.73845 | 10.733 | 298.15 | 1.118 | 10.932 | -3.259 |
G.V.Q.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 35 | 2,429 | 861 | -112.71118 | 19.962 | 298.15 | 0.651 | 11.778 | -3.512 |
C.I.C.N.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 40 | 2,683 | 1,522 | -124.5986 | 12.577 | 298.15 | 0.942 | 12.04 | -3.59 |
G.W.N.N.MeV | CC(C)[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 78 | 42 | 790 | 371 | -128.2667 | 62.394 | 298.15 | 0.42 | 8.892 | -2.651 |
Y.A.P.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 40 | 890 | 341 | -123.43345 | 36.762 | 298.15 | 0.589 | 10.508 | -3.133 |
T.F.T.MeC.Mev | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 81 | 40 | 3,815 | 800 | -125.2518 | 9 | 298.15 | 0.363 | 13.558 | -4.042 |
Mel.MeG.T.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 79 | 36 | 2,004 | 158 | -114.70539 | 40.062 | 298.15 | 0.381 | 13.49 | -4.022 |
L.n.A.W.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 88 | 47 | 3,089 | 1,843 | -140.7435 | 16.299 | 298.15 | 0.74 | 11.93 | -3.557 |
L.G.a.S.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)CNC1=O | 5 | 61 | 31 | 855 | 352 | -100.03898 | 33.661 | 298.15 | 0.42 | 9.709 | -2.895 |
P.I.F.W.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 47 | 2,325 | 1,321 | -138.65811 | 63.961 | 298.15 | 0.331 | 11.485 | -3.424 |
A.S.N.N.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 56 | 31 | 127 | 60 | -100.20489 | 95.094 | 298.15 | 0.161 | 2.821 | -0.841 |
p.y.y.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 93 | 50 | 3,253 | 1,768 | -148.538 | 17.742 | 298.15 | 0.921 | 12.833 | -3.826 |
S.N.T.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 35 | 1,017 | 290 | -113.60762 | 57.83 | 298.15 | 0.322 | 10.361 | -3.089 |
q.P.T.W.T | 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](CCC(N)=O)NC1=O | 5 | 83 | 44 | 570 | 212 | -135.23985 | 29.2 | 298.15 | 0.722 | 9.23 | -2.752 |
G.W.P.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 76 | 41 | 931 | 924 | -122.9221 | 4.881 | 298.15 | 1.037 | 9.477 | -2.826 |
s.C.S.N.MeT | C[C@@H](O)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 64 | 34 | 1,056 | 429 | -111.41789 | 40.084 | 298.15 | 0.666 | 8.41 | -2.508 |
V.F.C.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 85 | 40 | 10,261 | 5,363 | -123.44716 | 10.656 | 298.15 | 1.098 | 15.101 | -4.502 |
T.W.T.G.F | 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](Cc2ccccc2)NC(=O)CNC1=O | 5 | 79 | 43 | 1,596 | 863 | -128.79891 | 21.752 | 298.15 | 0.811 | 11.123 | -3.316 |
C.Mes.P.L.Mew | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 85 | 43 | 5,464 | 3,355 | -131.07717 | 9.347 | 298.15 | 0.875 | 13.586 | -4.051 |
F.Q.MeN.F.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 5 | 91 | 49 | 856 | 316 | -148.25059 | 24.145 | 298.15 | 0.538 | 9.562 | -2.851 |
S.n.Mec.MeS.Y | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H]1CS | 5 | 74 | 40 | 1,399 | 650 | -126.3157 | 26.97 | 298.15 | 0.554 | 10.201 | -3.042 |
MeT.MeV.Q.Mei.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 89 | 42 | 7,053 | 1,389 | -135.0335 | 21.671 | 298.15 | 0.481 | 14.159 | -4.222 |
G.V.L.Y.W | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 45 | 3,709 | 2,277 | -134.24409 | 38.155 | 298.15 | 0.608 | 11.909 | -3.551 |
G.S.N.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 58 | 30 | 636 | 269 | -96.86983 | 20.966 | 298.15 | 0.38 | 8.743 | -2.607 |
L.F.F.T.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 41 | 2,975 | 1,355 | -123.32079 | 30.663 | 298.15 | 0.741 | 12.517 | -3.732 |
F.S.N.F.Mew | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 92 | 51 | 1,353 | 691 | -149.28011 | 27.314 | 298.15 | 0.679 | 9.788 | -2.918 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.