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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
A.Y.L.c.Y.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 6 | 98 | 50 | 3,372 | 2,045 | -152.99904 | 7.872 | 298.15 | 0.7 | 13.342 | -3.978 |
T.Q.W.S.l.P | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 99 | 51 | 1,152 | 344 | -157.57035 | 18.905 | 298.15 | 0.488 | 11.489 | -3.425 |
Y.l.Mev.l.S.N | CC(C)C[C@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 103 | 50 | 3,573 | 1,030 | -157.17629 | 41.457 | 298.15 | 0.443 | 13.02 | -3.882 |
V.n.n.Mew.W.I | CC[C@H](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](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 114 | 60 | 3,910 | 637 | -179.57547 | 3.395 | 298.15 | 0.6 | 14.569 | -4.344 |
V.S.P.F.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 6 | 91 | 45 | 3,766 | 1,605 | -140.15704 | 9.873 | 298.15 | 0.568 | 12.896 | -3.845 |
l.s.A.p.Mev.p | CC(C)C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](CO)NC1=O | 6 | 87 | 41 | 3,356 | 668 | -129.69029 | 19.66 | 298.15 | 0.522 | 13.285 | -3.961 |
S.MeC.Y.Y.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C1=O | 6 | 100 | 52 | 3,667 | 2,105 | -159.21434 | 3.44 | 298.15 | 0.713 | 12.94 | -3.858 |
MeN.I.Meq.A.Y.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 94 | 48 | 1,298 | 188 | -150.10582 | 64.506 | 298.15 | 0.259 | 10.762 | -3.209 |
A.Meq.Mev.t.N.T | CC(C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 6 | 91 | 45 | 1,334 | 129 | -145.61176 | 45.138 | 298.15 | 0.181 | 12.518 | -3.732 |
W.n.Men.t.W.C | C[C@H](O)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 104 | 58 | 992 | 515 | -174.22234 | 22.523 | 298.15 | 0.636 | 9.458 | -2.82 |
Y.T.G.W.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 99 | 53 | 996 | 241 | -160.81478 | 35.536 | 298.15 | 0.382 | 11.183 | -3.334 |
n.S.l.l.Y.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 103 | 50 | 4,883 | 1,961 | -157.18168 | 52.238 | 298.15 | 0.293 | 14.549 | -4.338 |
T.w.N.S.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 92 | 48 | 1,047 | 217 | -149.0788 | 55.343 | 298.15 | 0.275 | 10.824 | -3.227 |
L.S.F.F.Q.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 98 | 51 | 1,893 | 1,047 | -156.21881 | 13.891 | 298.15 | 0.72 | 11.423 | -3.406 |
T.Y.F.Y.G.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 55 | 1,036 | 330 | -165.70631 | 22.017 | 298.15 | 0.63 | 10.357 | -3.088 |
Y.A.L.i.A.Mei | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](C)NC1=O | 6 | 101 | 47 | 6,996 | 1,693 | -146.61587 | 26.806 | 298.15 | 0.54 | 14.411 | -4.297 |
W.W.MeG.L.MeT.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 113 | 57 | 5,933 | 2,022 | -170.64622 | 28.934 | 298.15 | 0.469 | 14.138 | -4.215 |
y.Q.F.L.MeF.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 111 | 58 | 2,650 | 1,592 | -173.47173 | 9.824 | 298.15 | 0.574 | 13.218 | -3.941 |
Y.I.I.a.S.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 97 | 48 | 2,154 | 608 | -150.84592 | 22.008 | 298.15 | 0.58 | 13.301 | -3.966 |
Y.L.Mev.n.Y.n | 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](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 108 | 56 | 2,138 | 907 | -172.24591 | 19.589 | 298.15 | 0.34 | 12.33 | -3.676 |
Y.A.a.T.p.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O | 6 | 80 | 42 | 2,239 | 922 | -130.75997 | 23.702 | 298.15 | 0.823 | 12.393 | -3.695 |
P.A.C.F.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 96 | 46 | 3,337 | 772 | -141.61159 | 48.846 | 298.15 | 0.369 | 12.454 | -3.713 |
A.C.n.C.C.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 77 | 42 | 1,067 | 788 | -130.2734 | 10.363 | 298.15 | 0.922 | 10.788 | -3.216 |
V.c.N.S.MeV.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC1=O | 6 | 82 | 41 | 2,125 | 1,019 | -132.85251 | 27.565 | 298.15 | 0.517 | 11.918 | -3.553 |
Q.V.V.V.S.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 87 | 42 | 2,130 | 889 | -135.12737 | 27.42 | 298.15 | 0.58 | 11.74 | -3.5 |
s.Q.V.Y.f.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 96 | 51 | 1,680 | 715 | -157.13373 | 24.023 | 298.15 | 0.63 | 10.68 | -3.184 |
L.q.MeY.N.a.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 108 | 57 | 2,521 | 858 | -172.74608 | 47.25 | 298.15 | 0.451 | 11.726 | -3.496 |
S.A.A.P.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 6 | 85 | 43 | 2,208 | 721 | -133.83634 | 15.009 | 298.15 | 0.544 | 12.589 | -3.754 |
T.C.P.T.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 88 | 42 | 2,225 | 691 | -134.85198 | 44.862 | 298.15 | 0.34 | 11.308 | -3.372 |
MeL.i.C.T.L.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 6 | 106 | 50 | 6,888 | 2,977 | -157.09856 | 43.299 | 298.15 | 0.549 | 13.934 | -4.154 |
f.MeW.Q.S.MeG.F | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C1=O | 6 | 105 | 57 | 1,153 | 264 | -168.45681 | 59.965 | 298.15 | 0.356 | 9.267 | -2.763 |
V.N.L.i.V.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 6 | 108 | 52 | 5,661 | 1,203 | -159.94765 | 82.864 | 298.15 | 0.157 | 14.929 | -4.451 |
V.MeF.V.T.G.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 46 | 1,965 | 418 | -143.60369 | 46.844 | 298.15 | 0.277 | 12.288 | -3.664 |
I.V.V.MeQ.Mel.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 104 | 47 | 8,688 | 3,845 | -150.05988 | 41.63 | 298.15 | 0.533 | 14.462 | -4.312 |
V.L.MeW.P.Mew.A | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 113 | 57 | 9,911 | 2,799 | -168.73604 | 18.809 | 298.15 | 0.79 | 13.84 | -4.126 |
A.I.Men.C.MeN.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 94 | 48 | 4,619 | 1,955 | -149.27477 | 10.656 | 298.15 | 0.586 | 13.728 | -4.093 |
A.A.Y.W.T.MeY | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 103 | 56 | 3,441 | 1,383 | -166.94836 | 9.59 | 298.15 | 0.397 | 13.407 | -3.997 |
F.n.Meq.I.Q.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 100 | 51 | 1,429 | 471 | -158.85898 | 49.761 | 298.15 | 0.278 | 11.277 | -3.362 |
C.MeY.I.G.L.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 6 | 104 | 52 | 5,327 | 2,768 | -159.32459 | 12.358 | 298.15 | 0.633 | 14.779 | -4.406 |
V.C.C.i.L.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 100 | 49 | 5,347 | 2,572 | -150.44484 | 14.965 | 298.15 | 0.875 | 13.377 | -3.988 |
C.a.S.I.W.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 85 | 44 | 2,634 | 1,228 | -135.42353 | 8.294 | 298.15 | 0.57 | 13.163 | -3.925 |
S.I.F.V.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 97 | 50 | 2,168 | 733 | -150.23418 | 53.132 | 298.15 | 0.392 | 11.773 | -3.51 |
P.C.C.W.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 6 | 95 | 48 | 2,226 | 1,297 | -146.26369 | 63.062 | 298.15 | 0.347 | 10.804 | -3.221 |
Y.L.S.N.T.l | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 98 | 49 | 1,816 | 922 | -154.91207 | 65.585 | 298.15 | 0.249 | 11.291 | -3.367 |
w.c.P.p.q.C | NC(=O)CC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 91 | 49 | 685 | 671 | -148.59813 | 6.466 | 298.15 | 1.213 | 9.506 | -2.834 |
w.MeC.N.Y.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 106 | 56 | 3,818 | 2,079 | -170.38938 | 26.459 | 298.15 | 0.708 | 12.277 | -3.66 |
MeF.V.MeL.L.Mec.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 108 | 51 | 9,076 | 1,930 | -158.61067 | 34.103 | 298.15 | 0.429 | 14.74 | -4.395 |
Mes.V.C.N.F.F | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 95 | 50 | 1,232 | 303 | -152.23297 | 41.567 | 298.15 | 0.474 | 11.428 | -3.407 |
F.A.T.Y.A.y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 96 | 52 | 3,324 | 1,120 | -156.04106 | 5.307 | 298.15 | 1.018 | 14.478 | -4.316 |
P.n.A.Mef.Mef.A | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 94 | 49 | 2,874 | 274 | -147.0793 | 7.212 | 298.15 | 0.58 | 13.469 | -4.016 |
Q.G.T.MeA.V.A | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 77 | 38 | 1,350 | 257 | -122.38311 | 52.725 | 298.15 | 0.126 | 11.595 | -3.457 |
A.Q.S.W.W.Mey | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=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 | 6 | 110 | 61 | 1,404 | 863 | -180.27341 | 15.293 | 298.15 | 0.508 | 11.171 | -3.331 |
C.Q.Q.S.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 82 | 42 | 901 | 484 | -135.2842 | 22.237 | 298.15 | 0.611 | 9.396 | -2.802 |
Mes.P.P.T.T.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 83 | 41 | 2,476 | 530 | -131.49336 | 63.228 | 298.15 | 0.492 | 11.067 | -3.3 |
Q.N.Q.A.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 79 | 42 | 669 | 214 | -135.37435 | 36.042 | 298.15 | 0.646 | 8.557 | -2.551 |
P.G.L.V.F.P | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 90 | 44 | 2,112 | 838 | -134.18754 | 39.469 | 298.15 | 0.508 | 12.854 | -3.832 |
V.C.N.I.L.A | CC[C@H](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)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 89 | 42 | 2,128 | 640 | -134.23101 | 3.609 | 298.15 | 0.193 | 12.628 | -3.765 |
A.G.N.MeQ.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 90 | 46 | 4,244 | 900 | -142.86464 | 26.08 | 298.15 | 0.698 | 13.199 | -3.935 |
Q.S.G.G.V.F | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 78 | 41 | 535 | 139 | -127.76357 | 29.571 | 298.15 | 0.471 | 9.376 | -2.796 |
MeY.L.Mew.MeY.Mes.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 125 | 65 | 5,110 | 1,995 | -195.60496 | 48.989 | 298.15 | 0.583 | 10.694 | -3.188 |
N.F.N.MeI.p.S | CC[C@H](C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 95 | 49 | 2,002 | 550 | -152.25019 | 11.731 | 298.15 | 0.655 | 12.997 | -3.875 |
L.Q.S.V.Q.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 91 | 45 | 1,593 | 456 | -144.7938 | 49.198 | 298.15 | 0.477 | 11.736 | -3.499 |
Q.G.L.Mel.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 91 | 42 | 6,010 | 2,461 | -134.14452 | 83.129 | 298.15 | 0.179 | 14.275 | -4.256 |
T.Q.MeF.L.T.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 103 | 50 | 4,296 | 1,115 | -157.17558 | 55.868 | 298.15 | 0.229 | 14.084 | -4.199 |
Met.MeC.MeV.Y.V.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 104 | 51 | 3,703 | 1,351 | -160.42328 | 35.06 | 298.15 | 0.5 | 12.959 | -3.864 |
L.W.Met.L.Q.C | 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)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 107 | 53 | 5,008 | 2,039 | -164.09059 | 63.477 | 298.15 | 0.315 | 13.796 | -4.113 |
F.A.N.V.N.Men | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 91 | 48 | 1,348 | 396 | -149.36271 | 55.118 | 298.15 | 0.382 | 10.928 | -3.258 |
T.Q.y.MeW.MeG.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 103 | 55 | 1,365 | 362 | -166.13878 | 40.86 | 298.15 | 0.704 | 10.18 | -3.035 |
Q.C.MeV.s.L.F | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 97 | 48 | 2,681 | 343 | -150.01571 | 74.184 | 298.15 | 0.252 | 12.184 | -3.633 |
W.t.A.A.S.P | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 83 | 44 | 724 | 247 | -135.24201 | 52.448 | 298.15 | 0.582 | 9.08 | -2.707 |
Met.F.Met.F.MeN.MeN | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 108 | 56 | 2,695 | 425 | -172.21419 | 59.849 | 298.15 | 0.414 | 12.44 | -3.709 |
Mes.G.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)CNC(=O)[C@@H](CO)N(C)C1=O | 6 | 81 | 40 | 1,896 | 551 | -128.79053 | 29.131 | 298.15 | 0.549 | 11.511 | -3.432 |
G.I.A.F.A.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 85 | 41 | 1,753 | 257 | -126.70541 | 68.605 | 298.15 | 0.242 | 13.294 | -3.964 |
Y.G.L.MeI.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 95 | 45 | 4,361 | 2,068 | -140.27796 | 7.36 | 298.15 | 0.538 | 14.256 | -4.25 |
G.MeS.P.p.W.P | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]1CO | 6 | 87 | 46 | 410 | 225 | -138.6462 | 50.055 | 298.15 | 0.918 | 6.633 | -1.978 |
V.T.G.A.Q.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 71 | 36 | 572 | 79 | -116.04904 | 58.677 | 298.15 | 0.267 | 10.657 | -3.177 |
T.V.A.V.MeF.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 6 | 86 | 42 | 2,099 | 376 | -130.77634 | 28.608 | 298.15 | 0.598 | 13.03 | -3.885 |
A.C.MeI.S.i.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 90 | 43 | 3,798 | 902 | -138.28748 | 18.904 | 298.15 | 0.463 | 13.924 | -4.151 |
V.C.A.Met.P.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 6 | 82 | 41 | 925 | 152 | -130.95561 | 53.642 | 298.15 | 0.524 | 10.842 | -3.232 |
MeC.t.V.Y.Y.A | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 96 | 50 | 2,712 | 794 | -153.89895 | 23.61 | 298.15 | 0.709 | 13.011 | -3.879 |
Q.S.W.C.A.W | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 97 | 54 | 995 | 719 | -161.39018 | 12.191 | 298.15 | 1.152 | 10.223 | -3.048 |
G.T.F.W.c.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 83 | 46 | 248 | 99 | -137.65076 | 60.917 | 298.15 | 0.623 | 6.63 | -1.977 |
Y.MeY.a.A.MeT.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 101 | 51 | 3,018 | 308 | -156.98337 | 40.298 | 298.15 | 0.308 | 13.912 | -4.148 |
C.y.Q.W.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 104 | 57 | 578 | 351 | -173.7282 | 33.145 | 298.15 | 0.79 | 8.398 | -2.504 |
S.Q.c.S.V.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 6 | 82 | 41 | 888 | 314 | -132.85909 | 72.85 | 298.15 | 0.313 | 9.047 | -2.697 |
Mec.w.W.P.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 6 | 106 | 56 | 3,127 | 1,660 | -166.5412 | 28.827 | 298.15 | 0.908 | 11.458 | -3.416 |
P.Y.N.MeY.Men.C | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]1CC(N)=O | 6 | 101 | 55 | 2,068 | 1,138 | -168.14139 | 12.233 | 298.15 | 0.754 | 11.938 | -3.559 |
S.c.MeF.MeF.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 104 | 53 | 3,304 | 1,297 | -161.73513 | 14.066 | 298.15 | 0.412 | 13.373 | -3.987 |
F.S.W.Y.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 99 | 54 | 1,309 | 638 | -159.69938 | 26.809 | 298.15 | 0.529 | 10.934 | -3.26 |
Mes.MeN.W.N.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 6 | 102 | 54 | 2,305 | 1,159 | -167.49516 | 48.569 | 298.15 | 0.357 | 10.982 | -3.274 |
MeV.T.I.MeV.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 6 | 101 | 45 | 4,473 | 727 | -144.46626 | 58.562 | 298.15 | 0.301 | 13.824 | -4.122 |
c.MeN.P.MeL.MeY.P | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 102 | 51 | 6,450 | 2,842 | -157.48931 | 8.755 | 298.15 | 0.762 | 14.716 | -4.388 |
V.A.T.q.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=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)NC1=O | 6 | 86 | 41 | 2,116 | 218 | -131.88743 | 37.017 | 298.15 | 0.415 | 13.037 | -3.887 |
V.N.Q.Q.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 99 | 48 | 3,404 | 492 | -153.48033 | 88.458 | 298.15 | 0.108 | 13.585 | -4.05 |
P.q.V.N.Q.s | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 89 | 46 | 1,397 | 649 | -147.0304 | 18.531 | 298.15 | 0.837 | 10.52 | -3.137 |
T.F.Mei.Q.G.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 91 | 46 | 3,155 | 1,099 | -144.49677 | 35.394 | 298.15 | 0.521 | 12.027 | -3.586 |
S.MeS.n.MeY.C.W | CN1C(=O)[C@H](CO)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](CC(N)=O)NC(=O)[C@@H]1CO | 6 | 98 | 54 | 2,886 | 1,744 | -164.95218 | 9.962 | 298.15 | 0.909 | 12.203 | -3.638 |
L.Mes.a.T.C.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 78 | 38 | 2,021 | 532 | -123.19721 | 28.483 | 298.15 | 0.535 | 11.846 | -3.532 |
G.N.P.Q.MeL.F | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 94 | 48 | 2,942 | 1,012 | -148.18484 | 11.45 | 298.15 | 0.573 | 12.771 | -3.808 |
G.C.G.S.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 79 | 42 | 1,570 | 1,100 | -129.08499 | 16.97 | 298.15 | 0.9 | 10.666 | -3.18 |
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