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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C.I.S.s.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 33 | 1,557 | 961 | -106.17666 | 15.88 | 298.15 | 0.771 | 10.786 | -3.216 |
W.L.W.A.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 53 | 3,164 | 2,085 | -153.70776 | 24.444 | 298.15 | 0.607 | 12.004 | -3.579 |
P.A.Mew.Q.Meq | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 88 | 46 | 2,369 | 1,314 | -139.92872 | 20.375 | 298.15 | 0.521 | 11.522 | -3.435 |
G.V.I.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 40 | 1,885 | 737 | -120.59958 | 45.242 | 298.15 | 0.625 | 11.833 | -3.528 |
F.I.Q.A.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 39 | 1,561 | 664 | -121.2624 | 33.76 | 298.15 | 0.406 | 10.271 | -3.062 |
F.T.Q.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 43 | 863 | 154 | -134.09715 | 29.981 | 298.15 | 0.454 | 11.287 | -3.365 |
T.w.S.S.f | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 44 | 2,207 | 1,695 | -132.85923 | 13.349 | 298.15 | 1.13 | 10.984 | -3.275 |
V.Men.G.Y.Mef | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 84 | 44 | 2,339 | 556 | -132.99713 | 47.027 | 298.15 | 0.299 | 12.12 | -3.614 |
T.y.L.Y.S | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 45 | 2,973 | 2,059 | -138.70753 | 23.086 | 298.15 | 0.774 | 12.02 | -3.584 |
MeT.MeY.W.MeY.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 105 | 55 | 4,455 | 995 | -163.60594 | 43.868 | 298.15 | 0.415 | 13.273 | -3.957 |
i.MeG.G.Mec.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)CN(C)C1=O | 5 | 57 | 28 | 3,277 | 980 | -89.55211 | 25.165 | 298.15 | 0.747 | 12.758 | -3.804 |
A.G.S.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 61 | 30 | 2,641 | 1,063 | -97.60661 | 11.604 | 298.15 | 0.465 | 11.572 | -3.45 |
L.N.G.G.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 57 | 29 | 1,116 | 331 | -92.80617 | 42.046 | 298.15 | 0.353 | 8.853 | -2.639 |
T.I.F.MeY.Y | 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](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 98 | 51 | 4,501 | 1,561 | -152.70015 | 28.696 | 298.15 | 0.788 | 13.241 | -3.948 |
W.a.a.Q.a | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 71 | 38 | 1,337 | 629 | -115.44625 | 47.978 | 298.15 | 0.676 | 9.862 | -2.94 |
S.Y.N.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 86 | 46 | 2,281 | 1,440 | -141.13757 | 7.48 | 298.15 | 0.635 | 12.521 | -3.733 |
Meq.MeN.L.W.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 52 | 1,587 | 480 | -155.82649 | 44.384 | 298.15 | 0.278 | 12.64 | -3.769 |
P.I.W.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 83 | 41 | 3,294 | 2,021 | -123.76429 | 17.331 | 298.15 | 0.506 | 12.946 | -3.86 |
F.L.T.W.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 87 | 45 | 3,598 | 1,126 | -134.23414 | 18.212 | 298.15 | 0.687 | 13.784 | -4.11 |
I.P.Men.MeW.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 91 | 47 | 1,125 | 257 | -143.09361 | 83.76 | 298.15 | 0.315 | 9.405 | -2.804 |
I.MeG.C.S.Q | 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)CN(C)C1=O | 5 | 68 | 34 | 1,339 | 554 | -109.61901 | 22.702 | 298.15 | 0.699 | 11.137 | -3.32 |
L.A.V.s.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 67 | 32 | 2,225 | 1,153 | -103.94141 | 49.173 | 298.15 | 0.582 | 11.247 | -3.353 |
Q.A.W.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 94 | 50 | 1,915 | 789 | -147.57339 | 47.115 | 298.15 | 0.734 | 10.501 | -3.131 |
T.MeA.a.a.N | C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 61 | 31 | 1,030 | 104 | -100.04526 | 80.411 | 298.15 | 0.209 | 10.78 | -3.214 |
T.MeI.T.MeV.G | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 76 | 35 | 4,311 | 711 | -113.44169 | 70.354 | 298.15 | 0.341 | 13.659 | -4.072 |
MeV.MeV.P.W.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 95 | 45 | 4,141 | 777 | -136.41872 | 68.564 | 298.15 | 0.403 | 13.556 | -4.042 |
T.S.Y.MeL.S | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 79 | 40 | 2,823 | 1,407 | -126.97228 | 18.879 | 298.15 | 0.744 | 12.417 | -3.702 |
W.F.Q.A.N | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 85 | 47 | 631 | 369 | -139.99255 | 19.388 | 298.15 | 0.614 | 8.877 | -2.647 |
P.Y.V.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 38 | 3,738 | 1,063 | -116.93474 | 8.784 | 298.15 | 0.777 | 13.824 | -4.122 |
N.Q.L.Mev.Mev | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 88 | 41 | 1,776 | 185 | -130.97528 | 73.335 | 298.15 | 0.112 | 13.448 | -4.009 |
F.V.Q.C.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 40 | 824 | 140 | -123.61615 | 80.246 | 298.15 | 0.21 | 11.133 | -3.319 |
Mey.C.T.Q.Men | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 44 | 2,118 | 664 | -138.24911 | 23.963 | 298.15 | 0.544 | 11.412 | -3.403 |
Y.I.W.MeS.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 47 | 1,355 | 637 | -142.37061 | 26.993 | 298.15 | 0.445 | 10.973 | -3.272 |
L.Q.L.y.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 100 | 51 | 6,348 | 4,342 | -153.40934 | 34.544 | 298.15 | 0.597 | 12.837 | -3.827 |
MeN.c.S.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 60 | 32 | 496 | 157 | -104.19114 | 20.402 | 298.15 | 0.372 | 8.77 | -2.615 |
S.G.W.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 75 | 39 | 1,879 | 1,229 | -120.23953 | 18.737 | 298.15 | 0.662 | 11.682 | -3.483 |
V.W.G.L.P | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 40 | 1,346 | 579 | -120.60001 | 44.775 | 298.15 | 0.43 | 11.53 | -3.438 |
W.F.c.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 46 | 4,047 | 2,179 | -136.58123 | 10.053 | 298.15 | 0.599 | 11.667 | -3.478 |
A.Y.W.F.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 50 | 1,159 | 693 | -146.12891 | 30.14 | 298.15 | 0.593 | 9.304 | -2.774 |
C.L.Y.c.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 37 | 3,340 | 2,203 | -114.93809 | 7.909 | 298.15 | 1.052 | 12.927 | -3.854 |
Mey.P.Q.T.I | 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]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 88 | 44 | 1,985 | 936 | -137.00105 | 42.173 | 298.15 | 0.411 | 10.863 | -3.239 |
L.S.G.L.Q | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 35 | 2,140 | 1,103 | -112.70545 | 41.454 | 298.15 | 0.411 | 11.804 | -3.519 |
Mec.W.A.C.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 37 | 4,428 | 2,429 | -112.26911 | 4.676 | 298.15 | 0.952 | 13.638 | -4.066 |
P.S.W.Y.C | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 81 | 45 | 987 | 784 | -134.21347 | 5.769 | 298.15 | 1.078 | 10.657 | -3.177 |
S.C.MeS.f.Mef | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 5 | 79 | 42 | 1,360 | 484 | -127.46372 | 37.819 | 298.15 | 0.324 | 9.831 | -2.931 |
W.G.a.Y.MeW | C[C@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 50 | 1,733 | 853 | -144.21077 | 26.49 | 298.15 | 0.752 | 10.533 | -3.141 |
S.Mef.C.W.s | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 5 | 80 | 44 | 1,033 | 611 | -132.03948 | 30.263 | 298.15 | 0.81 | 8.646 | -2.578 |
i.P.C.W.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 41 | 2,870 | 2,085 | -124.74585 | 18.115 | 298.15 | 1.109 | 11.472 | -3.42 |
G.G.T.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 58 | 29 | 894 | 322 | -94.4388 | 32.925 | 298.15 | 0.481 | 9.867 | -2.942 |
G.N.l.F.A | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 70 | 36 | 1,955 | 737 | -110.86506 | 26.519 | 298.15 | 0.549 | 11.225 | -3.347 |
T.S.Q.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 68 | 34 | 758 | 230 | -110.4431 | 84.876 | 298.15 | 0.222 | 9.723 | -2.899 |
L.s.T.F.N | CC(C)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](CO)NC1=O | 5 | 78 | 40 | 1,620 | 781 | -125.32863 | 36.563 | 298.15 | 0.712 | 10.928 | -3.258 |
V.V.I.C.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 37 | 2,455 | 743 | -118.22394 | 49.571 | 298.15 | 0.549 | 11.229 | -3.348 |
F.N.S.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 39 | 1,423 | 761 | -122.15722 | 27.83 | 298.15 | 0.71 | 10.299 | -3.071 |
Y.A.S.MeY.W | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 90 | 50 | 2,482 | 1,236 | -147.77412 | 13.044 | 298.15 | 0.676 | 12.357 | -3.684 |
Q.P.N.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 36 | 966 | 423 | -114.1291 | 9.543 | 298.15 | 0.599 | 11.039 | -3.291 |
MeI.F.T.w.w | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 104 | 55 | 2,525 | 1,173 | -160.03155 | 39.419 | 298.15 | 0.397 | 11.976 | -3.571 |
MeF.l.f.Men.G | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 86 | 44 | 3,428 | 920 | -132.08484 | 16.242 | 298.15 | 0.407 | 13.649 | -4.069 |
P.I.C.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 78 | 40 | 1,272 | 634 | -122.60042 | 29.71 | 298.15 | 0.539 | 9.46 | -2.821 |
S.MeL.MeF.MeC.Y | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 91 | 46 | 4,077 | 1,423 | -140.13428 | 22.032 | 298.15 | 0.686 | 12.905 | -3.848 |
n.MeF.Y.q.V | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 91 | 48 | 1,056 | 355 | -145.83307 | 30.12 | 298.15 | 0.521 | 11.01 | -3.283 |
Mes.I.MeQ.T.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 81 | 39 | 3,639 | 781 | -127.1765 | 33.968 | 298.15 | 0.365 | 12.39 | -3.694 |
T.y.V.y.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 45 | 2,221 | 1,399 | -137.81713 | 30.425 | 298.15 | 0.579 | 11.676 | -3.481 |
T.C.G.I.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 70 | 33 | 2,253 | 691 | -106.28838 | 53.617 | 298.15 | 0.561 | 11.796 | -3.517 |
Men.C.G.q.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 71 | 36 | 2,025 | 1,146 | -115.21532 | 31.449 | 298.15 | 0.535 | 10.14 | -3.023 |
Mev.L.F.V.C | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 40 | 4,332 | 1,464 | -123.4523 | 39.743 | 298.15 | 0.52 | 13.514 | -4.029 |
W.C.w.MeT.Mey | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 100 | 55 | 3,063 | 1,666 | -161.02188 | 26.123 | 298.15 | 0.532 | 11.067 | -3.3 |
F.S.Men.A.MeS | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 5 | 72 | 38 | 1,722 | 510 | -118.99217 | 36.245 | 298.15 | 0.444 | 10.973 | -3.272 |
P.T.P.V.G | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 65 | 32 | 169 | 11 | -101.03122 | 83.746 | 298.15 | 0.207 | 7.594 | -2.264 |
N.T.A.W.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 42 | 2,751 | 1,070 | -129.00907 | 15.781 | 298.15 | 0.563 | 12.615 | -3.761 |
G.T.V.W.n | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 75 | 40 | 793 | 414 | -122.67459 | 43.905 | 298.15 | 0.379 | 9.45 | -2.818 |
P.V.C.T.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 71 | 34 | 1,140 | 191 | -108.45099 | 28.46 | 298.15 | 0.331 | 11.881 | -3.542 |
MeT.N.N.L.MeT | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 81 | 40 | 2,203 | 264 | -129.60677 | 42.599 | 298.15 | 0.477 | 12.187 | -3.634 |
I.W.MeL.N.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 47 | 2,398 | 841 | -144.10582 | 20.464 | 298.15 | 0.415 | 13.407 | -3.997 |
V.P.MeI.P.W | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 90 | 44 | 3,853 | 1,314 | -132.24955 | 14.284 | 298.15 | 0.277 | 13.515 | -4.03 |
S.C.G.T.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 63 | 34 | 1,040 | 699 | -106.24041 | 28.802 | 298.15 | 0.767 | 8.599 | -2.564 |
L.Q.C.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 38 | 3,488 | 1,922 | -122.29033 | 14.856 | 298.15 | 0.395 | 12.225 | -3.645 |
MeI.MeF.Mei.G.Mey | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 98 | 47 | 6,722 | 1,405 | -142.32417 | 34.361 | 298.15 | 0.364 | 14.66 | -4.371 |
S.T.F.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 1,790 | 527 | -138.29835 | 24.74 | 298.15 | 0.471 | 11.954 | -3.564 |
MeI.MeG.L.W.P | CC[C@H](C)[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 89 | 43 | 4,541 | 1,283 | -130.09455 | 27.409 | 298.15 | 0.329 | 13.673 | -4.077 |
MeV.C.q.A.G | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 5 | 64 | 32 | 3,147 | 1,223 | -102.38839 | 10.285 | 298.15 | 0.564 | 12.152 | -3.623 |
N.L.L.Met.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 38 | 2,039 | 543 | -123.10944 | 16.344 | 298.15 | 0.292 | 13.357 | -3.982 |
T.F.N.F.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 46 | 302 | 177 | -139.48552 | 25.828 | 298.15 | 0.306 | 8.648 | -2.578 |
N.a.Mey.Mec.Mec | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 76 | 40 | 2,420 | 729 | -124.59431 | 28.446 | 298.15 | 0.388 | 11.891 | -3.545 |
T.q.G.L.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 67 | 33 | 1,450 | 635 | -106.37662 | 44.616 | 298.15 | 0.443 | 10.69 | -3.187 |
L.Y.Y.c.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 43 | 4,651 | 2,742 | -130.65928 | 10.4 | 298.15 | 0.967 | 13.578 | -4.048 |
Mel.S.Mel.T.P | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 83 | 38 | 5,254 | 1,912 | -121.936 | 19.121 | 298.15 | 0.692 | 14.229 | -4.242 |
MeN.t.Mes.Mev.N | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 78 | 39 | 1,033 | 70 | -126.44265 | 54.075 | 298.15 | 0.228 | 12.254 | -3.653 |
G.P.S.W.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 70 | 39 | 285 | 281 | -118.4962 | 27.887 | 298.15 | 1.128 | 6.319 | -1.884 |
L.F.S.G.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 40 | 3,070 | 1,809 | -120.14946 | 8.032 | 298.15 | 0.725 | 12.816 | -3.821 |
S.A.G.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 49 | 26 | 579 | 300 | -84.9373 | 67.018 | 298.15 | 0.53 | 6.936 | -2.068 |
W.Mes.A.F.N | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 45 | 1,785 | 973 | -134.39124 | 21.291 | 298.15 | 0.696 | 10.911 | -3.253 |
MeG.W.A.Mew.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O | 5 | 90 | 47 | 4,546 | 2,343 | -137.91005 | 24.218 | 298.15 | 0.584 | 13.319 | -3.971 |
Mey.Mes.T.MeA.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 89 | 46 | 4,601 | 690 | -141.86856 | 33.708 | 298.15 | 0.385 | 13.168 | -3.926 |
C.I.A.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 80 | 41 | 4,040 | 1,922 | -122.50025 | 13.753 | 298.15 | 0.709 | 12.931 | -3.855 |
C.MeY.G.T.Q | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 39 | 881 | 375 | -122.25584 | 12.539 | 298.15 | 0.617 | 10.956 | -3.267 |
F.S.I.N.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 42 | 1,443 | 471 | -130.92427 | 19.339 | 298.15 | 0.674 | 11.147 | -3.323 |
Q.V.P.V.F | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 41 | 1,904 | 381 | -125.68904 | 34.469 | 298.15 | 0.338 | 11.562 | -3.447 |
G.N.W.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 46 | 1,714 | 1,183 | -137.57041 | 15.237 | 298.15 | 0.649 | 11.007 | -3.282 |
Q.Met.N.MeF.P | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 85 | 44 | 1,794 | 610 | -136.25108 | 16.328 | 298.15 | 0.502 | 11.33 | -3.378 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.