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.n.I.F.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 42 | 1,685 | 657 | -130.1066 | 67.809 | 298.15 | 0.254 | 9.182 | -2.738 |
N.Meq.Mef.Y.W | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 102 | 56 | 1,922 | 995 | -165.28897 | 22.777 | 298.15 | 0.543 | 11.378 | -3.392 |
G.MeC.A.i.MeI | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 72 | 33 | 4,792 | 1,082 | -105.38903 | 20.155 | 298.15 | 0.464 | 13.495 | -4.023 |
I.Y.MeW.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 48 | 2,493 | 1,097 | -143.90848 | 49.524 | 298.15 | 0.639 | 11.495 | -3.427 |
Y.W.A.MeT.N | 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]([C@@H](C)O)N(C)C1=O | 5 | 86 | 47 | 1,668 | 810 | -141.64068 | 26.144 | 298.15 | 0.642 | 11.502 | -3.429 |
A.I.N.MeC.Y | CC[C@H](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](CC(N)=O)NC1=O | 5 | 78 | 40 | 3,021 | 1,064 | -124.52132 | 26.733 | 298.15 | 0.596 | 12.604 | -3.758 |
S.I.Q.F.Mei.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 113 | 57 | 4,498 | 1,463 | -172.56316 | 37.495 | 298.15 | 0.207 | 13.877 | -4.137 |
C.P.Met.A.W.a | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 86 | 45 | 1,598 | 554 | -137.58998 | 41.988 | 298.15 | 0.443 | 10.877 | -3.243 |
G.T.Q.V.G.N | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 6 | 75 | 39 | 638 | 156 | -125.71045 | 25.278 | 298.15 | 0.452 | 10.788 | -3.216 |
N.T.MeT.L.F.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 91 | 46 | 2,829 | 1,097 | -144.4987 | 32.799 | 298.15 | 0.439 | 12.414 | -3.701 |
V.t.A.T.Y.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 92 | 47 | 1,664 | 598 | -148.58385 | 41.436 | 298.15 | 0.464 | 11.366 | -3.389 |
W.a.MeF.a.a.MeC | C[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](C)NC1=O | 6 | 91 | 48 | 2,037 | 545 | -143.0824 | 47.507 | 298.15 | 0.49 | 11.072 | -3.301 |
W.Q.Y.Mel.Y.c | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 116 | 62 | 3,971 | 2,331 | -185.29417 | 18.383 | 298.15 | 0.451 | 12.475 | -3.719 |
N.P.A.P.T.T | 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)NC(=O)[C@@H]2CCCN2C1=O | 6 | 80 | 41 | 1,628 | 583 | -130.76115 | 27.859 | 298.15 | 0.959 | 10.993 | -3.278 |
MeI.V.L.G.F.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 100 | 46 | 5,047 | 1,347 | -142.5374 | 21.076 | 298.15 | 0.345 | 14.967 | -4.462 |
C.Q.Mew.T.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 6 | 102 | 52 | 3,650 | 2,149 | -159.91101 | 32.848 | 298.15 | 0.696 | 12.146 | -3.621 |
L.MeQ.a.s.MeQ.a | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 90 | 44 | 2,799 | 990 | -141.54299 | 66.582 | 298.15 | 0.28 | 12.753 | -3.802 |
I.s.q.MeG.MeG.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)CN(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC1=O | 6 | 87 | 44 | 3,353 | 845 | -137.26589 | 29.222 | 298.15 | 0.397 | 12.351 | -3.683 |
V.Q.N.P.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 91 | 45 | 2,728 | 661 | -142.88275 | 24.021 | 298.15 | 0.71 | 12.633 | -3.767 |
S.C.l.MeQ.MeQ.MeF | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 104 | 52 | 3,783 | 1,497 | -162.83825 | 48.864 | 298.15 | 0.555 | 13.111 | -3.909 |
S.Mes.Y.W.s.V | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 6 | 97 | 52 | 2,497 | 1,218 | -159.27055 | 22.394 | 298.15 | 0.597 | 12.025 | -3.585 |
W.f.MeS.MeS.A.S | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 93 | 50 | 1,729 | 604 | -152.02528 | 31.297 | 298.15 | 0.485 | 10.686 | -3.186 |
p.F.P.C.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 98 | 50 | 3,366 | 1,752 | -149.1529 | 10.867 | 298.15 | 0.807 | 12.738 | -3.798 |
Mec.W.P.L.Mec.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 99 | 51 | 4,971 | 2,046 | -155.92672 | 9.368 | 298.15 | 0.693 | 13.496 | -4.024 |
C.T.Mew.Mei.Mei.T | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 110 | 53 | 9,606 | 3,422 | -164.81506 | 12.19 | 298.15 | 0.623 | 14.321 | -4.27 |
W.Y.C.S.N.C | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 92 | 52 | 1,376 | 1,232 | -157.79877 | 7.762 | 298.15 | 1.174 | 10.389 | -3.097 |
T.L.Y.f.A.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 50 | 2,424 | 1,049 | -152.91036 | 33.407 | 298.15 | 0.397 | 13.06 | -3.894 |
A.I.C.T.A.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 6 | 84 | 42 | 4,352 | 1,660 | -130.85065 | 9.292 | 298.15 | 0.713 | 13.982 | -4.169 |
Q.S.Y.I.P.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 6 | 93 | 48 | 1,561 | 605 | -150.73334 | 22.92 | 298.15 | 0.476 | 10.029 | -2.99 |
S.MeL.W.S.W.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 114 | 58 | 4,319 | 2,222 | -174.70339 | 65.308 | 298.15 | 0.276 | 13.68 | -4.079 |
F.S.V.I.n.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 6 | 100 | 50 | 2,754 | 668 | -156.43009 | 53.438 | 298.15 | 0.447 | 12.654 | -3.773 |
Y.Q.MeL.V.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 117 | 54 | 8,724 | 3,934 | -168.94562 | 61.269 | 298.15 | 0.303 | 13.316 | -3.97 |
C.G.A.P.A.Y | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 73 | 39 | 1,022 | 336 | -120.35281 | 32.599 | 298.15 | 0.797 | 9.833 | -2.932 |
c.Mef.C.Mef.V.F | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 104 | 54 | 3,966 | 2,097 | -159.80761 | 26.573 | 298.15 | 0.495 | 12.859 | -3.834 |
N.w.P.N.V.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 98 | 51 | 1,463 | 316 | -155.94449 | 55.268 | 298.15 | 0.465 | 11.464 | -3.418 |
G.Mec.W.I.W.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 110 | 56 | 5,551 | 1,846 | -166.65772 | 16.735 | 298.15 | 0.758 | 13.464 | -4.014 |
S.N.Q.C.V.MeA | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C1=O | 6 | 82 | 42 | 853 | 146 | -135.2898 | 47.022 | 298.15 | 0.494 | 10.669 | -3.181 |
F.F.F.C.I.C | 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](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 101 | 53 | 2,294 | 1,157 | -156.6374 | 13.255 | 298.15 | 0.808 | 12.101 | -3.608 |
Met.A.MeY.Q.MeI.L | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 109 | 52 | 5,830 | 1,184 | -163.50798 | 41.635 | 298.15 | 0.207 | 12.301 | -3.668 |
N.Y.F.I.P.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 109 | 58 | 2,808 | 1,435 | -173.28935 | 35.389 | 298.15 | 0.761 | 11.865 | -3.538 |
Mef.N.I.Y.Mef.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 119 | 60 | 9,183 | 2,655 | -179.72139 | 7.898 | 298.15 | 0.754 | 16.112 | -4.804 |
MeF.V.F.N.N.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 97 | 51 | 2,118 | 687 | -154.58477 | 52.057 | 298.15 | 0.449 | 12.306 | -3.669 |
F.Q.F.G.f.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 103 | 54 | 2,403 | 565 | -159.8136 | 16.645 | 298.15 | 0.532 | 13.836 | -4.125 |
P.MeQ.I.MeG.V.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CN(C)C1=O | 6 | 95 | 44 | 4,224 | 961 | -139.46806 | 58.005 | 298.15 | 0.338 | 13.342 | -3.978 |
G.I.P.Mef.Mel.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 92 | 44 | 5,332 | 756 | -135.18756 | 24.517 | 298.15 | 0.708 | 14.145 | -4.217 |
P.MeS.A.F.F.T | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 92 | 48 | 2,224 | 906 | -145.54647 | 27.878 | 298.15 | 0.513 | 11.958 | -3.565 |
S.L.I.MeY.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 103 | 49 | 5,993 | 2,786 | -153.9258 | 41.884 | 298.15 | 0.552 | 13.487 | -4.021 |
P.Y.S.V.P.Y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 97 | 51 | 1,034 | 448 | -154.96329 | 14.331 | 298.15 | 0.618 | 10.503 | -3.131 |
N.L.q.G.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 86 | 42 | 2,936 | 1,384 | -134.31003 | 12.351 | 298.15 | 0.741 | 12.763 | -3.805 |
L.N.Men.T.G.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 88 | 45 | 1,549 | 548 | -144.87239 | 0.604 | 298.15 | 0.253 | 11.001 | -3.28 |
I.Y.C.W.T.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 103 | 54 | 2,619 | 1,557 | -162.88226 | 14.95 | 298.15 | 0.794 | 12.551 | -3.742 |
S.Mev.G.p.A.Men | CC(C)[C@@H]1C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 78 | 39 | 1,896 | 390 | -124.53189 | 9.352 | 298.15 | 0.445 | 12.335 | -3.678 |
V.C.A.MeW.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 6 | 99 | 48 | 4,894 | 1,544 | -147.19612 | 12.412 | 298.15 | 0.556 | 14.753 | -4.399 |
T.Y.A.C.V.N | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 86 | 45 | 3,202 | 1,201 | -141.42705 | 14.534 | 298.15 | 0.735 | 13.111 | -3.909 |
N.N.G.Y.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 89 | 47 | 520 | 132 | -147.84074 | 19.363 | 298.15 | 0.34 | 11.221 | -3.346 |
W.Q.C.c.c.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC1=O | 6 | 91 | 50 | 618 | 601 | -154.02069 | 11.837 | 298.15 | 1.245 | 8.413 | -2.508 |
I.V.MeL.L.N.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 104 | 47 | 8,466 | 2,790 | -148.96897 | 50.203 | 298.15 | 0.347 | 15.322 | -4.568 |
Q.N.Met.S.I.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 105 | 54 | 3,205 | 1,186 | -168.23667 | 12.079 | 298.15 | 0.463 | 12.426 | -3.705 |
P.I.MeY.F.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 111 | 57 | 7,829 | 1,978 | -168.03691 | 1.957 | 298.15 | 0.656 | 15.389 | -4.588 |
A.L.C.F.C.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 81 | 41 | 2,059 | 1,000 | -126.86424 | 21.872 | 298.15 | 0.805 | 12.471 | -3.718 |
A.I.V.MeQ.I.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 98 | 45 | 5,939 | 2,179 | -143.72108 | 54.706 | 298.15 | 0.32 | 13.029 | -3.884 |
G.L.W.N.W.F | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 108 | 59 | 1,837 | 732 | -172.13396 | 24.185 | 298.15 | 0.501 | 10.238 | -3.052 |
Meq.a.T.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]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 96 | 45 | 3,323 | 504 | -145.45196 | 20.473 | 298.15 | 0.825 | 13.558 | -4.042 |
I.V.G.y.Q.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 6 | 91 | 46 | 1,625 | 748 | -143.69676 | 54.297 | 298.15 | 0.355 | 10.922 | -3.256 |
W.A.S.N.Q.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 86 | 47 | 511 | 210 | -145.17357 | 20.39 | 298.15 | 0.343 | 8.676 | -2.587 |
I.N.L.F.V.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 102 | 49 | 3,912 | 1,588 | -152.28128 | 60.51 | 298.15 | 0.295 | 13.659 | -4.072 |
P.P.A.V.q.L | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 90 | 43 | 3,194 | 1,216 | -135.3004 | 44.982 | 298.15 | 0.533 | 12.193 | -3.635 |
S.MeA.G.P.i.MeA | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C1=O | 6 | 77 | 37 | 3,604 | 1,144 | -118.03182 | 41.141 | 298.15 | 0.448 | 12.112 | -3.611 |
L.L.T.W.S.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 101 | 51 | 2,871 | 1,428 | -158.57612 | 41.792 | 298.15 | 0.309 | 13.398 | -3.995 |
C.W.P.I.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 99 | 52 | 1,317 | 555 | -159.17868 | 16.348 | 298.15 | 0.836 | 10.762 | -3.209 |
I.A.f.f.Y.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 104 | 54 | 5,057 | 1,789 | -161.45617 | 16.818 | 298.15 | 0.702 | 14.358 | -4.281 |
V.Mei.T.I.S.l | 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](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 101 | 45 | 6,723 | 2,359 | -145.28007 | 44.218 | 298.15 | 0.46 | 14.212 | -4.237 |
Y.C.W.F.V.f | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 112 | 61 | 2,898 | 1,715 | -176.94047 | 13.39 | 298.15 | 0.785 | 12.574 | -3.749 |
T.MeW.L.A.V.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 6 | 100 | 50 | 4,793 | 813 | -154.51144 | 39.895 | 298.15 | 0.698 | 13.599 | -4.054 |
F.MeF.p.Mef.Q.Y | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 6 | 118 | 63 | 3,325 | 1,330 | -184.10096 | 21.016 | 298.15 | 0.596 | 11.973 | -3.57 |
S.G.I.L.N.Y | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 91 | 46 | 2,146 | 945 | -144.50809 | 35.521 | 298.15 | 0.34 | 11.716 | -3.493 |
Q.T.W.f.f.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 116 | 64 | 2,323 | 1,530 | -187.42717 | 19.546 | 298.15 | 0.857 | 11.62 | -3.465 |
MeN.w.C.Q.MeW.w | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 6 | 120 | 67 | 1,475 | 577 | -195.95435 | 18.831 | 298.15 | 0.998 | 11.024 | -3.287 |
P.y.n.N.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 94 | 52 | 622 | 271 | -158.56973 | 17.664 | 298.15 | 0.657 | 10.58 | -3.154 |
MeQ.S.MeQ.Q.A.C | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=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](CS)NC1=O | 6 | 89 | 46 | 1,942 | 860 | -148.11277 | 35.195 | 298.15 | 0.545 | 10.446 | -3.114 |
y.MeC.MeI.s.F.F | CC[C@H](C)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CS)C(=O)N1C | 6 | 108 | 56 | 3,784 | 1,711 | -167.86577 | 17.32 | 298.15 | 0.583 | 12.858 | -3.834 |
Mev.I.V.a.n.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 89 | 42 | 3,526 | 662 | -134.2303 | 35.183 | 298.15 | 0.33 | 12.417 | -3.702 |
F.A.Met.MeW.Mey.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 118 | 63 | 4,280 | 600 | -184.0903 | 62.285 | 298.15 | 0.49 | 12.851 | -3.832 |
L.F.A.A.S.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 87 | 44 | 1,678 | 298 | -137.27053 | 33.439 | 298.15 | 0.615 | 11.964 | -3.567 |
P.y.F.MeL.S.G | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 95 | 49 | 1,360 | 690 | -148.72502 | 27.943 | 298.15 | 0.432 | 10.523 | -3.137 |
L.Y.L.S.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 110 | 54 | 5,241 | 2,599 | -166.47918 | 44.483 | 298.15 | 0.33 | 14.318 | -4.269 |
W.G.G.P.Y.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 87 | 49 | 1,269 | 1,126 | -146.22967 | 6.421 | 298.15 | 0.926 | 9.935 | -2.962 |
T.Y.I.S.MeC.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 6 | 98 | 48 | 4,322 | 2,038 | -151.65955 | 13.475 | 298.15 | 0.76 | 13.536 | -4.036 |
T.A.MeN.F.MeN.L | 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](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 97 | 49 | 3,666 | 958 | -153.26225 | 20.052 | 298.15 | 0.712 | 13.045 | -3.889 |
F.N.V.A.P.P | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 88 | 45 | 2,158 | 675 | -137.52128 | 10.963 | 298.15 | 0.527 | 11.898 | -3.547 |
Y.Y.L.P.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 108 | 54 | 5,506 | 1,932 | -163.56245 | 14.287 | 298.15 | 0.692 | 13.063 | -3.895 |
A.T.Q.I.V.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 92 | 43 | 2,245 | 609 | -138.21806 | 42.429 | 298.15 | 0.237 | 11.307 | -3.371 |
T.N.C.V.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 85 | 42 | 2,023 | 937 | -135.20671 | 25.56 | 298.15 | 0.509 | 11.688 | -3.485 |
I.N.F.N.N.P | CC[C@H](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)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 95 | 50 | 1,402 | 493 | -154.68795 | 27.767 | 298.15 | 0.99 | 11.605 | -3.46 |
N.Q.G.G.N.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O | 6 | 66 | 37 | 94 | 94 | -118.63463 | 25.923 | 298.15 | 0.721 | 5.098 | -1.52 |
Mew.W.G.A.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 108 | 58 | 4,988 | 2,494 | -169.70785 | 15.526 | 298.15 | 0.67 | 13.737 | -4.096 |
I.L.S.G.Q.q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 90 | 44 | 2,141 | 735 | -141.54657 | 31.78 | 298.15 | 0.43 | 12.067 | -3.598 |
T.I.V.I.Men.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O | 6 | 92 | 43 | 4,036 | 692 | -138.21769 | 48.127 | 298.15 | 0.47 | 12.966 | -3.866 |
MeC.Met.S.a.P.C | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N1C | 6 | 77 | 39 | 2,691 | 1,074 | -125.43201 | 6.879 | 298.15 | 0.613 | 13.491 | -4.022 |
MeL.a.S.MeF.MeS.C | CC(C)C[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 91 | 45 | 2,038 | 661 | -141.24463 | 72.981 | 298.15 | 0.262 | 11.813 | -3.522 |
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