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.F.l.N.W.N | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 108 | 57 | 2,588 | 949 | -172.7341 | 33.482 | 298.15 | 0.508 | 12.632 | -3.766 |
A.Mef.W.Mel.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 6 | 108 | 53 | 5,291 | 1,454 | -158.83752 | 44.385 | 298.15 | 0.432 | 14.299 | -4.263 |
L.G.W.a.W.a | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 94 | 50 | 1,140 | 430 | -147.58233 | 34.187 | 298.15 | 0.222 | 11.604 | -3.46 |
p.Q.Q.p.L.F | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 101 | 51 | 1,439 | 700 | -156.69026 | 14.784 | 298.15 | 0.475 | 10.897 | -3.249 |
S.T.V.Q.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 6 | 88 | 43 | 1,829 | 626 | -140.01145 | 73.044 | 298.15 | 0.264 | 12.107 | -3.61 |
l.q.G.S.C.f | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 85 | 44 | 2,388 | 1,346 | -137.34407 | 10.359 | 298.15 | 0.891 | 12.064 | -3.597 |
f.P.Q.T.P.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 101 | 50 | 4,146 | 2,065 | -154.24842 | 39.092 | 298.15 | 0.488 | 12.277 | -3.66 |
N.S.Q.A.Q.T | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 83 | 44 | 143 | 61 | -142.60557 | 93.309 | 298.15 | 0.162 | 5.046 | -1.505 |
Mev.Meq.V.p.L.p | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C1=O | 6 | 102 | 47 | 10,049 | 3,265 | -147.95647 | 18.074 | 298.15 | 1.011 | 15.36 | -4.579 |
T.G.S.L.N.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 76 | 39 | 762 | 292 | -126.52208 | 42.264 | 298.15 | 0.414 | 9.049 | -2.698 |
l.C.Mew.N.Q.Mew | CC(C)C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 6 | 115 | 61 | 2,885 | 1,403 | -182.8227 | 15.884 | 298.15 | 0.553 | 11.972 | -3.57 |
G.L.S.MeI.MeW.MeL | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 108 | 51 | 7,993 | 2,432 | -157.49748 | 45.452 | 298.15 | 0.494 | 13.896 | -4.143 |
t.t.N.Y.Mev.Y | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 103 | 54 | 2,173 | 1,000 | -167.54671 | 29.853 | 298.15 | 0.367 | 12.097 | -3.607 |
MeQ.Meq.V.F.V.Meq | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 112 | 55 | 2,952 | 628 | -171.52821 | 86.789 | 298.15 | 0.093 | 13.917 | -4.149 |
T.N.V.Met.MeY.G | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 92 | 47 | 2,355 | 658 | -148.57445 | 46.589 | 298.15 | 0.253 | 10.686 | -3.186 |
P.V.F.MeY.F.MeN | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 111 | 58 | 3,565 | 1,224 | -172.37336 | 8.224 | 298.15 | 0.36 | 14.298 | -4.263 |
Y.N.F.I.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 118 | 64 | 2,275 | 986 | -186.52098 | 23.802 | 298.15 | 0.395 | 11.288 | -3.366 |
S.l.S.I.l.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 100 | 48 | 5,189 | 3,310 | -151.57823 | 26.372 | 298.15 | 0.617 | 13.235 | -3.946 |
Y.Q.Y.Y.P.S | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 105 | 58 | 1,630 | 1,280 | -175.1001 | 20.392 | 298.15 | 1.138 | 10.838 | -3.231 |
MeG.T.MeF.MeG.L.S | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](CO)NC1=O | 6 | 87 | 43 | 2,512 | 256 | -134.83416 | 50.911 | 298.15 | 0.443 | 12.839 | -3.828 |
A.W.MeG.T.s.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 80 | 43 | 756 | 201 | -133.97855 | 51.48 | 298.15 | 0.375 | 9.045 | -2.697 |
A.P.Q.s.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 91 | 46 | 1,229 | 393 | -142.59328 | 16.778 | 298.15 | 0.456 | 12.018 | -3.583 |
l.A.Y.Mew.N.I | 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](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 110 | 56 | 6,141 | 2,600 | -169.4101 | 20.57 | 298.15 | 0.448 | 14.14 | -4.216 |
Meq.N.S.V.Q.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 97 | 48 | 1,955 | 465 | -154.37565 | 45.907 | 298.15 | 0.311 | 12.362 | -3.686 |
G.a.G.MeQ.V.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 74 | 37 | 1,101 | 243 | -119.21344 | 45.609 | 298.15 | 0.328 | 10.856 | -3.237 |
Y.W.I.W.Q.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 119 | 64 | 2,584 | 1,511 | -187.86949 | 12.322 | 298.15 | 0.699 | 12.242 | -3.65 |
Q.MeN.Mei.Q.MeG.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 6 | 103 | 52 | 3,420 | 1,045 | -162.0292 | 1.272 | 298.15 | 0.301 | 12.869 | -3.837 |
W.W.C.C.MeS.V | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 100 | 54 | 2,533 | 1,627 | -161.30267 | 34.379 | 298.15 | 0.641 | 10.316 | -3.076 |
P.Y.a.F.P.F | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 99 | 53 | 1,672 | 530 | -155.37732 | 23.516 | 298.15 | 0.844 | 11.443 | -3.412 |
Met.C.G.P.S.G | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)NCC(=O)N1C | 6 | 67 | 35 | 706 | 330 | -112.67769 | 40.846 | 298.15 | 0.681 | 8.415 | -2.509 |
T.V.V.C.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 90 | 43 | 2,459 | 327 | -138.29733 | 74.926 | 298.15 | 0.149 | 14.037 | -4.185 |
I.V.S.F.Q.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 6 | 107 | 55 | 2,800 | 497 | -166.23484 | 10.184 | 298.15 | 0.46 | 13.725 | -4.092 |
V.T.S.S.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 91 | 45 | 2,134 | 724 | -142.06643 | 73.357 | 298.15 | 0.255 | 11.702 | -3.489 |
y.P.c.y.G.C | O=C1CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N1 | 6 | 85 | 47 | 2,050 | 1,718 | -142.56886 | 1.333 | 298.15 | 1.382 | 13.212 | -3.939 |
n.Q.a.Y.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 95 | 49 | 1,168 | 332 | -152.27365 | 27.578 | 298.15 | 0.56 | 11.908 | -3.55 |
A.MeQ.L.Q.Q.N | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 97 | 49 | 1,313 | 195 | -156.80387 | 42.276 | 298.15 | 0.439 | 11.825 | -3.526 |
W.P.I.I.A.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 107 | 54 | 2,162 | 824 | -161.90731 | 42.554 | 298.15 | 0.274 | 13.223 | -3.942 |
F.A.T.p.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 87 | 43 | 2,092 | 649 | -132.9351 | 20.039 | 298.15 | 0.369 | 12.071 | -3.599 |
N.Q.W.L.C.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 99 | 53 | 1,102 | 529 | -163.5186 | 38.219 | 298.15 | 1.028 | 9.72 | -2.898 |
Y.L.T.W.Men.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 106 | 56 | 3,538 | 1,991 | -170.39298 | 17.632 | 298.15 | 0.706 | 12.793 | -3.814 |
T.Q.N.G.A.S | C[C@@H]1NC(=O)CNC(=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](CO)NC1=O | 6 | 73 | 39 | 450 | 141 | -126.61038 | 74.052 | 298.15 | 0.577 | 6.894 | -2.055 |
P.L.W.Q.Q.S | 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](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 102 | 53 | 1,017 | 576 | -163.16218 | 21.29 | 298.15 | 0.563 | 9.319 | -2.779 |
T.I.F.C.Y.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 50 | 3,132 | 2,015 | -153.06198 | 12.163 | 298.15 | 0.92 | 13.093 | -3.904 |
V.S.W.c.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 95 | 49 | 1,803 | 809 | -151.42487 | 32.608 | 298.15 | 0.595 | 10.531 | -3.14 |
Q.Y.G.Q.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 95 | 49 | 1,561 | 267 | -154.18586 | 25.19 | 298.15 | 0.557 | 11.226 | -3.347 |
S.N.G.I.P.Q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 82 | 42 | 958 | 638 | -134.19126 | 22.036 | 298.15 | 0.508 | 9.073 | -2.705 |
G.Mel.y.MeC.Mec.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CNC1=O | 6 | 97 | 47 | 8,273 | 4,501 | -146.7692 | 9.524 | 298.15 | 0.831 | 14 | -4.174 |
T.G.Q.W.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 98 | 51 | 2,140 | 651 | -157.84367 | 23.314 | 298.15 | 0.805 | 12.133 | -3.617 |
MeF.t.F.W.f.C | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 112 | 61 | 1,912 | 792 | -176.92962 | 22.667 | 298.15 | 0.607 | 11.289 | -3.366 |
C.Q.T.Q.V.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 86 | 44 | 1,422 | 700 | -142.52381 | 30.553 | 298.15 | 0.466 | 9.655 | -2.879 |
q.G.W.Y.Mel.P | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 105 | 55 | 1,840 | 890 | -165.23678 | 26.029 | 298.15 | 0.446 | 10.715 | -3.195 |
A.T.Y.W.C.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 94 | 52 | 686 | 406 | -157.72587 | 50.384 | 298.15 | 0.448 | 7.957 | -2.372 |
Y.Q.W.y.V.P | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 113 | 61 | 1,177 | 471 | -181.0408 | 36.151 | 298.15 | 0.596 | 11.075 | -3.302 |
Mef.Mev.w.Mev.N.A | CC(C)[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 6 | 109 | 55 | 4,819 | 776 | -165.32854 | 23.71 | 298.15 | 0.554 | 15.27 | -4.553 |
N.T.y.V.F.S | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 51 | 1,096 | 206 | -157.13669 | 73.068 | 298.15 | 0.21 | 10.243 | -3.054 |
T.Mes.T.N.Mec.C | 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](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 81 | 42 | 1,355 | 572 | -137.00127 | 32.923 | 298.15 | 0.317 | 10.33 | -3.08 |
MeW.G.Mei.Y.V.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 6 | 107 | 54 | 4,434 | 1,522 | -161.89947 | 14.806 | 298.15 | 0.625 | 14.226 | -4.242 |
V.S.p.G.S.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 73 | 37 | 776 | 454 | -119.83622 | 35.77 | 298.15 | 0.658 | 9.338 | -2.784 |
Q.G.T.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@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 89 | 46 | 1,081 | 174 | -145.4058 | 69.477 | 298.15 | 0.265 | 10.337 | -3.082 |
MeT.C.MeT.Q.MeT.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 89 | 44 | 3,082 | 692 | -143.25492 | 37.141 | 298.15 | 0.421 | 12.267 | -3.657 |
Q.F.W.C.MeA.Y | C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 106 | 58 | 2,812 | 2,011 | -171.71189 | 16.1 | 298.15 | 0.942 | 12.41 | -3.7 |
P.G.N.L.Y.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 95 | 50 | 2,058 | 1,190 | -151.15803 | 28.101 | 298.15 | 0.868 | 11.653 | -3.474 |
L.Y.A.T.T.c | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 89 | 45 | 2,449 | 1,302 | -142.16587 | 19.06 | 298.15 | 0.664 | 12.269 | -3.658 |
F.Q.Y.F.W.C | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 113 | 63 | 2,154 | 1,149 | -183.43789 | 5.497 | 298.15 | 0.879 | 12.84 | -3.828 |
A.Y.Y.V.Y.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 113 | 62 | 2,819 | 1,498 | -181.84911 | 19.69 | 298.15 | 0.716 | 12.887 | -3.842 |
N.W.a.F.s.Y | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 100 | 56 | 886 | 553 | -166.19711 | 18.551 | 298.15 | 1.029 | 9.548 | -2.847 |
I.S.P.I.L.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 99 | 46 | 2,342 | 1,047 | -146.70105 | 78.493 | 298.15 | 0.205 | 12.025 | -3.585 |
n.n.c.n.n.N | NC(=O)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 81 | 46 | 187 | 185 | -147.54771 | 20.385 | 298.15 | 0.868 | 6.069 | -1.809 |
A.P.A.Q.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 82 | 43 | 1,566 | 577 | -133.10511 | 17.838 | 298.15 | 0.633 | 11.805 | -3.52 |
Y.T.L.G.Y.N | CC(C)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](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 96 | 51 | 2,085 | 1,195 | -157.1454 | 14.448 | 298.15 | 0.476 | 12.056 | -3.594 |
G.W.V.F.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 102 | 51 | 2,997 | 909 | -152.50416 | 66.664 | 298.15 | 0.152 | 14.062 | -4.192 |
A.A.W.C.T.S | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 80 | 43 | 592 | 337 | -133.15847 | 51.174 | 298.15 | 0.436 | 9.182 | -2.738 |
Q.N.MeW.MeW.G.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 6 | 114 | 60 | 2,044 | 164 | -179.56996 | 27.26 | 298.15 | 0.276 | 13.316 | -3.97 |
A.G.G.S.W.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 6 | 70 | 39 | 276 | 161 | -119.58976 | 48.823 | 298.15 | 0.875 | 6.541 | -1.95 |
P.F.Y.Y.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 106 | 56 | 3,366 | 2,167 | -167.69205 | 25.43 | 298.15 | 1.025 | 11.89 | -3.545 |
A.Mel.t.W.P.V | CC(C)C[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 6 | 100 | 49 | 3,048 | 768 | -150.1717 | 28.828 | 298.15 | 0.49 | 12.456 | -3.714 |
MeI.G.P.T.a.MeV | CC[C@H](C)[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 6 | 86 | 40 | 3,498 | 666 | -127.53336 | 36.778 | 298.15 | 0.325 | 12.702 | -3.787 |
Q.T.V.N.V.A | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 87 | 43 | 1,090 | 209 | -138.38609 | 66.985 | 298.15 | 0.235 | 11.004 | -3.281 |
G.L.Q.Q.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 93 | 45 | 993 | 264 | -142.80352 | 46.148 | 298.15 | 0.36 | 11.475 | -3.421 |
Y.I.S.S.MeV.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 100 | 48 | 3,924 | 1,650 | -151.57136 | 27.542 | 298.15 | 0.452 | 12.355 | -3.684 |
Mec.MeA.Mec.T.N.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 76 | 39 | 1,083 | 235 | -125.70241 | 46.837 | 298.15 | 0.315 | 11.47 | -3.42 |
A.G.F.A.Mes.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 82 | 44 | 1,962 | 785 | -133.89738 | 17.208 | 298.15 | 0.479 | 12.616 | -3.761 |
q.Y.L.q.A.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 94 | 48 | 1,208 | 404 | -150.11969 | 49.609 | 298.15 | 0.342 | 11.665 | -3.478 |
Mey.Mey.C.W.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 108 | 59 | 2,880 | 1,316 | -176.60464 | 11.552 | 298.15 | 0.801 | 12.916 | -3.851 |
S.P.V.S.N.F | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 86 | 45 | 782 | 263 | -140.31936 | 12.765 | 298.15 | 0.443 | 10.14 | -3.023 |
Meq.T.P.i.I.S | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 97 | 46 | 3,707 | 1,802 | -147.60193 | 52.027 | 298.15 | 0.312 | 13.294 | -3.964 |
V.N.S.Q.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 101 | 52 | 1,834 | 467 | -161.0084 | 29.64 | 298.15 | 0.556 | 11.158 | -3.327 |
i.MeI.MeW.MeI.C.T | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 6 | 115 | 54 | 9,767 | 3,414 | -167.07989 | 10.244 | 298.15 | 0.464 | 14.33 | -4.273 |
Y.Meq.Meq.MeA.W.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 117 | 60 | 2,336 | 773 | -182.23592 | 50.116 | 298.15 | 0.234 | 13.115 | -3.91 |
I.F.Y.T.MeW.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 118 | 61 | 7,678 | 4,069 | -182.76541 | 17.827 | 298.15 | 0.628 | 14.712 | -4.386 |
F.W.G.N.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 99 | 55 | 395 | 300 | -165.65984 | 6.939 | 298.15 | 0.57 | 8.585 | -2.56 |
Y.L.I.V.Mev.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 108 | 50 | 3,924 | 1,159 | -157.01962 | 74.454 | 298.15 | 0.164 | 14.282 | -4.258 |
Mes.P.Mes.T.P.MeG | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 80 | 40 | 1,669 | 323 | -128.32092 | 22.106 | 298.15 | 0.458 | 12.047 | -3.592 |
C.S.W.P.P.Y | O=C1N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 6 | 95 | 52 | 2,876 | 2,643 | -155.53745 | 3.466 | 298.15 | 1.114 | 11.789 | -3.515 |
Mec.T.MeQ.q.a.Mes | C[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)N(C)C1=O | 6 | 89 | 45 | 1,971 | 341 | -145.67979 | 28.038 | 298.15 | 0.396 | 12.533 | -3.737 |
Y.V.T.V.G.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 95 | 49 | 2,839 | 1,158 | -150.64861 | 17.663 | 298.15 | 0.633 | 12.68 | -3.781 |
F.Men.G.Men.W.N | CN1C(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CC(N)=O | 6 | 99 | 55 | 241 | 64 | -165.65914 | 30.324 | 298.15 | 0.277 | 9.042 | -2.696 |
MeN.T.Met.Met.A.MeN | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 92 | 46 | 3,927 | 794 | -149.67259 | 46.62 | 298.15 | 0.228 | 12.974 | -3.868 |
N.MeA.MeA.P.T.f | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 88 | 45 | 1,232 | 152 | -139.42429 | 20.421 | 298.15 | 0.184 | 11.618 | -3.464 |
P.G.V.Q.S.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 81 | 40 | 1,158 | 412 | -127.70186 | 51.749 | 298.15 | 0.371 | 10.683 | -3.185 |
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