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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.C.F.P.W | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 5 | 89 | 49 | 1,964 | 1,282 | -140.95878 | 29.334 | 298.15 | 1.485 | 10.161 | -3.03 |
A.G.W.P.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 66 | 36 | 182 | 111 | -108.83197 | 32.267 | 298.15 | 0.631 | 6.544 | -1.951 |
G.T.MeF.MeF.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 86 | 43 | 2,779 | 484 | -129.65381 | 27.453 | 298.15 | 0.437 | 13.668 | -4.075 |
A.T.N.MeY.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 41 | 1,937 | 476 | -128.67384 | 51.209 | 298.15 | 0.517 | 9.748 | -2.906 |
Mew.W.L.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 113 | 59 | 6,589 | 4,008 | -170.04152 | 42.101 | 298.15 | 0.306 | 14.029 | -4.183 |
MeT.N.V.V.G | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 34 | 1,984 | 398 | -109.54286 | 51.824 | 298.15 | 0.591 | 11.269 | -3.36 |
Men.I.Q.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 40 | 3,965 | 2,237 | -127.88428 | 28.323 | 298.15 | 0.503 | 12 | -3.578 |
N.V.I.L.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 82 | 38 | 1,951 | 477 | -120.30476 | 66.256 | 298.15 | 0.307 | 12.905 | -3.848 |
Mef.MeW.P.V.A | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 5 | 90 | 46 | 3,931 | 941 | -135.485 | 25.048 | 298.15 | 0.587 | 14.222 | -4.24 |
MeS.L.V.w.P | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 43 | 3,984 | 1,714 | -131.00294 | 34.961 | 298.15 | 0.542 | 12.796 | -3.815 |
G.F.F.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 85 | 42 | 3,523 | 1,591 | -125.58558 | 46.596 | 298.15 | 0.569 | 12.733 | -3.796 |
C.S.S.V.q | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 66 | 34 | 462 | 213 | -110.52059 | 25.063 | 298.15 | 0.478 | 8.717 | -2.599 |
Mev.C.W.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 84 | 42 | 2,225 | 913 | -127.01736 | 35.95 | 298.15 | 0.555 | 11.775 | -3.511 |
n.Men.MeA.MeT.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 80 | 39 | 3,305 | 508 | -125.5423 | 54.139 | 298.15 | 0.17 | 12.571 | -3.748 |
F.MeT.S.S.Y | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 80 | 43 | 1,971 | 1,104 | -132.35983 | 22.817 | 298.15 | 0.573 | 10.358 | -3.088 |
p.Q.S.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 5 | 75 | 38 | 739 | 339 | -121.36621 | 16.644 | 298.15 | 0.504 | 9.618 | -2.868 |
W.W.A.W.MeA | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 53 | 1,793 | 911 | -151.04292 | 48.304 | 298.15 | 0.701 | 10.339 | -3.083 |
V.N.W.W.c | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 89 | 49 | 1,386 | 759 | -144.48822 | 27.37 | 298.15 | 0.889 | 9.917 | -2.957 |
n.A.N.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 68 | 35 | 1,546 | 938 | -112.0535 | 18.541 | 298.15 | 0.567 | 11.294 | -3.367 |
MeF.V.Q.w.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 94 | 50 | 1,528 | 492 | -149.49714 | 63.911 | 298.15 | 0.439 | 10.274 | -3.063 |
I.n.Mev.F.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 83 | 41 | 3,870 | 1,650 | -126.77502 | 8.942 | 298.15 | 0.52 | 12.926 | -3.854 |
Q.G.N.Mel.W | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 84 | 44 | 1,800 | 840 | -134.6042 | 19.365 | 298.15 | 0.692 | 11.805 | -3.52 |
y.F.N.Mew.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 98 | 53 | 2,258 | 1,123 | -155.63379 | 32.942 | 298.15 | 0.547 | 10.981 | -3.274 |
Y.MeC.i.L.Meq | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 93 | 45 | 7,497 | 4,262 | -140.35534 | 61.863 | 298.15 | 0.353 | 13.076 | -3.899 |
F.V.s.a.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 37 | 2,225 | 840 | -114.76598 | 32.003 | 298.15 | 0.555 | 12.008 | -3.58 |
Men.Y.I.W.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 51 | 4,467 | 1,800 | -153.40289 | 40.541 | 298.15 | 0.628 | 13.134 | -3.916 |
C.Mev.C.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 35 | 4,366 | 2,185 | -112.70564 | 8.292 | 298.15 | 0.705 | 13.537 | -4.036 |
c.Y.C.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 5 | 64 | 35 | 2,047 | 1,835 | -107.59436 | 4.496 | 298.15 | 1.355 | 12.082 | -3.602 |
Q.S.G.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 40 | 621 | 442 | -123.57177 | 16.699 | 298.15 | 0.938 | 8.881 | -2.648 |
W.t.L.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 49 | 7,718 | 4,852 | -147.81316 | 31.557 | 298.15 | 0.81 | 13.321 | -3.972 |
a.C.f.T.MeY | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 42 | 2,849 | 1,029 | -127.48298 | 11.818 | 298.15 | 0.856 | 13.248 | -3.95 |
Y.N.c.t.T | C[C@H](O)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 40 | 632 | 373 | -126.32371 | 23.534 | 298.15 | 0.612 | 9.497 | -2.832 |
L.T.MeW.MeW.S | 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]([C@@H](C)O)NC1=O | 5 | 98 | 51 | 4,813 | 2,482 | -152.37032 | 4.933 | 298.15 | 0.633 | 13.722 | -4.091 |
S.W.V.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 41 | 1,582 | 585 | -126.57225 | 57.062 | 298.15 | 0.396 | 10.791 | -3.217 |
l.C.W.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 83 | 41 | 4,711 | 2,665 | -124.85852 | 20.423 | 298.15 | 0.723 | 12.576 | -3.75 |
G.F.G.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 68 | 37 | 1,329 | 708 | -110.65087 | 8.229 | 298.15 | 0.651 | 11.712 | -3.492 |
Men.MeT.W.G.MeW | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 92 | 50 | 2,255 | 1,141 | -148.46617 | 36.952 | 298.15 | 0.382 | 10.985 | -3.275 |
G.I.P.Y.Q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 40 | 1,797 | 819 | -123.43275 | 9.875 | 298.15 | 0.538 | 12.029 | -3.587 |
S.w.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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 102 | 56 | 2,208 | 1,281 | -161.43719 | 10.792 | 298.15 | 0.821 | 11.73 | -3.497 |
T.P.MeA.I.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 83 | 40 | 5,128 | 957 | -123.25318 | 13.381 | 298.15 | 0.55 | 14.5 | -4.323 |
w.w.T.Q.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 50 | 895 | 617 | -149.3727 | 12.297 | 298.15 | 0.782 | 8.966 | -2.673 |
S.Q.C.Y.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 71 | 39 | 605 | 478 | -123.14996 | 28.505 | 298.15 | 0.825 | 6.635 | -1.978 |
Men.MeI.N.C.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 78 | 40 | 1,737 | 354 | -128.04566 | 21.93 | 298.15 | 0.413 | 11.346 | -3.383 |
A.V.C.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 75 | 34 | 4,956 | 2,243 | -108.55841 | 12.393 | 298.15 | 0.612 | 13.914 | -4.148 |
Q.S.W.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 43 | 530 | 243 | -133.97586 | 23.945 | 298.15 | 0.696 | 9.538 | -2.844 |
MeT.G.P.a.G | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC1=O | 5 | 55 | 28 | 1,230 | 262 | -89.36794 | 18.112 | 298.15 | 0.547 | 11.62 | -3.465 |
G.L.F.P.Mey | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 43 | 2,963 | 945 | -128.6561 | 6.255 | 298.15 | 0.67 | 13.889 | -4.141 |
F.C.MeY.MeL.P | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 91 | 46 | 4,293 | 1,225 | -138.23117 | 6.042 | 298.15 | 0.643 | 14.412 | -4.297 |
C.A.MeN.Mei.n | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 74 | 37 | 1,221 | 248 | -118.38641 | 35.971 | 298.15 | 0.151 | 10.795 | -3.218 |
Q.s.Q.Meq.Meq | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 85 | 44 | 546 | 106 | -141.70467 | 81.057 | 298.15 | 0.457 | 6.315 | -1.883 |
N.Y.N.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 47 | 1,055 | 627 | -143.57287 | 27.967 | 298.15 | 0.589 | 10.355 | -3.087 |
F.F.S.N.Mef | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 5 | 88 | 48 | 1,249 | 513 | -141.53953 | 23.502 | 298.15 | 0.576 | 10.841 | -3.232 |
I.y.s.MeL.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 46 | 5,817 | 2,377 | -140.06636 | 16.932 | 298.15 | 0.704 | 14.408 | -4.296 |
Y.T.C.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 46 | 2,616 | 1,490 | -138.39099 | 20.772 | 298.15 | 0.812 | 11.344 | -3.382 |
S.p.Mes.MeQ.Mew | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]1CO | 5 | 86 | 45 | 1,958 | 975 | -138.39611 | 33.018 | 298.15 | 0.652 | 10.614 | -3.165 |
MeA.MeW.Mey.Mey.Mew | C[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 115 | 62 | 7,899 | 1,500 | -178.99726 | 29.801 | 298.15 | 0.714 | 15.066 | -4.492 |
S.C.F.A.W | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 42 | 1,812 | 1,253 | -124.80729 | 17.383 | 298.15 | 1.046 | 10.539 | -3.142 |
I.MeF.q.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 80 | 40 | 1,180 | 204 | -122.5249 | 42.312 | 298.15 | 0.429 | 10.83 | -3.229 |
Y.MeV.S.q.C | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 79 | 41 | 3,940 | 1,974 | -128.58486 | 9.045 | 298.15 | 0.773 | 13.308 | -3.968 |
T.Y.i.C.L | 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](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 84 | 41 | 7,901 | 5,216 | -128.42462 | 17.003 | 298.15 | 1.126 | 14.047 | -4.188 |
S.Q.MeF.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 40 | 1,261 | 421 | -124.59227 | 49.586 | 298.15 | 0.695 | 9.461 | -2.821 |
Mec.Y.Mec.F.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS | 5 | 90 | 49 | 5,198 | 3,403 | -145.62646 | 15.081 | 298.15 | 1.085 | 13.531 | -4.034 |
N.A.l.P.p | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 35 | 2,072 | 814 | -109.79476 | 13.371 | 298.15 | 0.797 | 12.807 | -3.818 |
A.f.C.G.p | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 62 | 33 | 1,235 | 636 | -100.27363 | 13.253 | 298.15 | 1.079 | 11.191 | -3.336 |
N.N.A.W.Men | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 44 | 576 | 244 | -134.76829 | 20.891 | 298.15 | 0.706 | 9.844 | -2.935 |
Met.F.I.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 89 | 42 | 4,520 | 1,265 | -129.5944 | 38.369 | 298.15 | 0.482 | 14.446 | -4.307 |
Q.T.G.MeT.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC1=O | 5 | 72 | 37 | 1,681 | 789 | -120.10605 | 18.279 | 298.15 | 0.557 | 10.34 | -3.083 |
P.P.F.A.T | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 37 | 989 | 343 | -112.75495 | 36.155 | 298.15 | 0.608 | 9.687 | -2.888 |
W.L.Q.MeC.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 50 | 2,460 | 1,456 | -150.32294 | 15.665 | 298.15 | 0.662 | 12.587 | -3.753 |
F.W.T.W.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 50 | 1,865 | 1,279 | -144.19477 | 11.089 | 298.15 | 1.004 | 11.289 | -3.366 |
W.L.C.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 44 | 4,735 | 2,534 | -134.35678 | 37.865 | 298.15 | 0.488 | 12.659 | -3.774 |
N.V.Q.V.A | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 73 | 36 | 1,176 | 165 | -115.14363 | 94.547 | 298.15 | 0.075 | 10.515 | -3.135 |
w.L.T.T.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 95 | 50 | 3,075 | 1,636 | -149.21335 | 16.02 | 298.15 | 0.687 | 12.245 | -3.651 |
Y.F.y.I.N | CC[C@H](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](CC(N)=O)NC1=O | 5 | 95 | 51 | 2,056 | 1,200 | -151.96274 | 10.364 | 298.15 | 0.674 | 12.496 | -3.726 |
S.F.Y.A.S | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 40 | 1,385 | 723 | -121.96177 | 15.626 | 298.15 | 0.362 | 9.263 | -2.762 |
Q.C.T.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 37 | 947 | 209 | -120.02688 | 56.111 | 298.15 | 0.445 | 10.016 | -2.986 |
s.S.C.P.S | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]1CO | 5 | 58 | 31 | 468 | 466 | -100.73621 | 25.586 | 298.15 | 1.165 | 6.614 | -1.972 |
I.MeL.Mec.F.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 97 | 44 | 8,446 | 1,971 | -136.11619 | 32.836 | 298.15 | 0.471 | 15.164 | -4.521 |
T.N.I.Y.L | 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](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 43 | 3,575 | 1,663 | -134.84179 | 11.9 | 298.15 | 0.729 | 14.479 | -4.317 |
S.Mei.T.MeV.T | 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)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 80 | 37 | 4,088 | 833 | -120.67845 | 44.913 | 298.15 | 0.359 | 12.692 | -3.784 |
A.C.Mef.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 87 | 45 | 3,581 | 1,854 | -133.41276 | 12.286 | 298.15 | 0.61 | 12.598 | -3.756 |
Q.G.Mes.A.Mey | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 72 | 38 | 914 | 352 | -119.00759 | 89.937 | 298.15 | 0.249 | 7.592 | -2.264 |
W.G.w.i.w | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 54 | 1,909 | 1,005 | -154.20685 | 20.47 | 298.15 | 1.061 | 11.073 | -3.302 |
A.C.G.A.y | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 59 | 32 | 1,441 | 589 | -99.02498 | 5.871 | 298.15 | 0.536 | 12.004 | -3.579 |
V.P.C.Y.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 84 | 41 | 4,656 | 1,097 | -126.51414 | 21.237 | 298.15 | 0.597 | 13.456 | -4.012 |
S.MeW.MeQ.W.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 99 | 53 | 1,687 | 783 | -158.86473 | 41.299 | 298.15 | 0.286 | 10.71 | -3.193 |
f.L.MeS.S.C | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C1=O | 5 | 75 | 38 | 2,509 | 1,346 | -118.90998 | 33.23 | 298.15 | 0.68 | 11.073 | -3.301 |
Mec.A.MeN.Mef.A | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 74 | 38 | 3,170 | 232 | -117.28203 | 32.246 | 298.15 | 0.346 | 13.452 | -4.011 |
Mes.w.S.MeF.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CO | 5 | 86 | 46 | 1,878 | 887 | -137.27873 | 22.537 | 298.15 | 0.798 | 11.259 | -3.357 |
A.c.V.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 70 | 34 | 3,019 | 1,363 | -108.72535 | 11.619 | 298.15 | 0.624 | 12.214 | -3.642 |
L.G.V.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 75 | 35 | 3,598 | 1,141 | -111.80829 | 43.922 | 298.15 | 0.528 | 12.489 | -3.723 |
F.I.P.MeY.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 101 | 52 | 3,838 | 859 | -153.95111 | 34.175 | 298.15 | 0.562 | 13.53 | -4.034 |
V.T.G.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 34 | 1,406 | 545 | -109.54149 | 46.129 | 298.15 | 0.34 | 11.631 | -3.468 |
V.Q.W.F.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 98 | 53 | 1,371 | 736 | -155.63096 | 34.647 | 298.15 | 0.364 | 10.011 | -2.985 |
I.Q.MeN.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 96 | 48 | 3,141 | 857 | -147.27142 | 17.237 | 298.15 | 0.748 | 13.593 | -4.053 |
n.Q.I.a.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)N1C | 5 | 82 | 39 | 4,849 | 1,460 | -124.6377 | 58.581 | 298.15 | 0.285 | 12.85 | -3.831 |
L.W.Mel.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 101 | 48 | 9,459 | 5,229 | -147.10992 | 74.188 | 298.15 | 0.24 | 14.633 | -4.363 |
Q.Y.G.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 37 | 881 | 299 | -114.94455 | 52.264 | 298.15 | 0.199 | 9.075 | -2.706 |
C.W.P.G.G | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CN1 | 5 | 63 | 35 | 440 | 432 | -104.84133 | 6.884 | 298.15 | 0.931 | 8.438 | -2.516 |
L.I.V.W.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 92 | 44 | 3,991 | 2,023 | -133.26976 | 54.194 | 298.15 | 0.379 | 13.377 | -3.988 |
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