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.Q.S.C.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 60 | 32 | 930 | 756 | -103.36521 | 12.369 | 298.15 | 0.771 | 8.917 | -2.659 |
T.C.MeS.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 35 | 1,236 | 292 | -112.51511 | 37.46 | 298.15 | 0.54 | 11.135 | -3.32 |
W.N.P.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 77 | 42 | 470 | 298 | -128.08072 | 26.011 | 298.15 | 0.532 | 6.64 | -1.98 |
S.W.F.MeL.G | CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 84 | 44 | 1,036 | 398 | -131.06383 | 38.931 | 298.15 | 0.344 | 10.714 | -3.194 |
W.C.N.Q.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 73 | 41 | 553 | 548 | -125.18116 | 15.313 | 298.15 | 1.198 | 7.744 | -2.309 |
MeI.Mel.F.Q.y | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 102 | 50 | 5,122 | 2,094 | -151.99868 | 39.063 | 298.15 | 0.29 | 14.219 | -4.239 |
Q.Y.Q.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 45 | 3,032 | 1,084 | -140.44068 | 22.827 | 298.15 | 0.735 | 12.568 | -3.747 |
T.T.MeQ.Met.C | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 76 | 38 | 2,050 | 573 | -124.09159 | 42.112 | 298.15 | 0.771 | 10.773 | -3.212 |
A.l.V.N.n | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 73 | 36 | 3,161 | 1,306 | -115.14367 | 11.596 | 298.15 | 0.496 | 12.327 | -3.675 |
A.F.Y.MeV.P | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 84 | 43 | 3,531 | 681 | -128.65511 | 18.56 | 298.15 | 0.776 | 13.319 | -3.971 |
Met.Mev.T.P.n | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 78 | 38 | 2,870 | 454 | -122.09378 | 15.875 | 298.15 | 0.528 | 12.799 | -3.816 |
Y.MeN.P.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 41 | 1,510 | 410 | -126.68134 | 12.254 | 298.15 | 0.459 | 12.326 | -3.675 |
W.A.F.L.V | 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(C)C)NC1=O | 5 | 89 | 45 | 3,437 | 1,605 | -133.33424 | 54.675 | 298.15 | 0.343 | 12.205 | -3.639 |
N.F.Mew.V.C | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 88 | 47 | 4,239 | 2,499 | -139.90736 | 24.123 | 298.15 | 1.038 | 11.81 | -3.521 |
C.Q.I.Y.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 43 | 4,653 | 2,293 | -134.92071 | 24.83 | 298.15 | 0.613 | 12.33 | -3.676 |
C.W.L.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 87 | 43 | 7,238 | 4,747 | -130.1816 | 6.001 | 298.15 | 1.022 | 14.103 | -4.205 |
C.L.T.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 34 | 4,151 | 2,176 | -109.45908 | 5.499 | 298.15 | 0.565 | 14.267 | -4.254 |
MeA.Y.L.t.l | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 86 | 41 | 8,904 | 3,361 | -128.34736 | 8.231 | 298.15 | 0.76 | 15.417 | -4.597 |
Mel.I.L.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 93 | 40 | 12,290 | 3,602 | -126.47201 | 21.842 | 298.15 | 0.727 | 15.358 | -4.579 |
P.L.P.Meq.p | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 39 | 933 | 153 | -121.44538 | 10.932 | 298.15 | 0.433 | 12.161 | -3.626 |
I.P.I.W.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 44 | 4,022 | 1,078 | -134.16599 | 6.475 | 298.15 | 0.532 | 14.72 | -4.389 |
V.T.N.Q.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 37 | 638 | 117 | -120.10854 | 61.464 | 298.15 | 0.491 | 9.159 | -2.731 |
F.Mec.Mec.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 40 | 2,801 | 1,076 | -124.42571 | 14.239 | 298.15 | 0.69 | 13.555 | -4.042 |
A.V.C.S.Mes | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 62 | 31 | 631 | 151 | -100.85622 | 87.172 | 298.15 | 0.263 | 8.625 | -2.572 |
I.s.C.N.Meq | 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](CS)NC(=O)[C@@H](CO)NC1=O | 5 | 75 | 38 | 1,580 | 868 | -122.45113 | 34.57 | 298.15 | 0.54 | 10.389 | -3.097 |
y.F.S.N.MeV | CC(C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 85 | 45 | 1,445 | 616 | -137.0615 | 39.04 | 298.15 | 0.441 | 10.565 | -3.15 |
T.C.C.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 57 | 30 | 1,629 | 941 | -97.7665 | 15.849 | 298.15 | 0.846 | 10.624 | -3.167 |
N.Mec.Y.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 42 | 665 | 299 | -131.92217 | 36.683 | 298.15 | 0.69 | 8.67 | -2.585 |
a.V.MeY.MeN.y | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 88 | 46 | 5,639 | 1,421 | -140.23981 | 8.936 | 298.15 | 0.613 | 15.14 | -4.514 |
I.W.T.A.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 77 | 39 | 2,746 | 1,098 | -119.34509 | 18.335 | 298.15 | 0.623 | 12.335 | -3.678 |
S.T.Mef.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 44 | 3,252 | 1,241 | -134.63314 | 33.296 | 298.15 | 0.444 | 11.765 | -3.508 |
W.L.V.G.a | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 38 | 2,777 | 1,151 | -115.27876 | 53.254 | 298.15 | 0.502 | 10.743 | -3.203 |
y.Y.G.L.q | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 85 | 45 | 1,521 | 652 | -137.07779 | 16.082 | 298.15 | 0.664 | 12.404 | -3.698 |
T.Mey.A.Mev.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 86 | 41 | 2,980 | 655 | -128.35068 | 28.373 | 298.15 | 0.573 | 13.293 | -3.963 |
Q.V.A.p.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 36 | 3,148 | 1,120 | -113.97076 | 32.467 | 298.15 | 0.474 | 12.45 | -3.712 |
T.C.P.P.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 70 | 36 | 499 | 316 | -113.94383 | 25.794 | 298.15 | 0.67 | 7.119 | -2.122 |
MeN.Meq.MeW.Y.MeN | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 102 | 55 | 2,878 | 1,149 | -166.39406 | 24.96 | 298.15 | 0.371 | 12.65 | -3.772 |
P.A.N.T.S | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 63 | 33 | 365 | 157 | -106.26393 | 77.409 | 298.15 | 0.457 | 6.406 | -1.91 |
P.P.I.Men.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 88 | 44 | 7,636 | 1,736 | -135.08501 | 23.8 | 298.15 | 0.899 | 13.675 | -4.077 |
MeN.MeN.S.Meq.Meq | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 85 | 44 | 1,344 | 319 | -141.69246 | 41.057 | 298.15 | 0.371 | 10.615 | -3.165 |
S.L.I.T.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 37 | 1,912 | 718 | -119.93858 | 64.076 | 298.15 | 0.292 | 11.577 | -3.452 |
Men.Mef.MeG.Mey.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 90 | 46 | 5,625 | 1,008 | -139.32457 | 12.623 | 298.15 | 0.544 | 14.555 | -4.34 |
MeN.W.Q.l.Q | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 94 | 49 | 1,377 | 455 | -150.60979 | 32.414 | 298.15 | 0.523 | 10.537 | -3.142 |
A.Q.Q.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 79 | 38 | 1,243 | 501 | -121.47454 | 70.707 | 298.15 | 0.2 | 11.27 | -3.36 |
Mev.W.Mev.i.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 100 | 46 | 7,599 | 1,104 | -140.60994 | 19.093 | 298.15 | 0.462 | 14.446 | -4.307 |
N.I.A.F.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 74 | 38 | 1,686 | 896 | -118.09247 | 18.039 | 298.15 | 0.399 | 11.743 | -3.501 |
P.Y.S.W.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 5 | 81 | 45 | 767 | 661 | -135.02684 | 20.901 | 298.15 | 0.962 | 7.713 | -2.3 |
C.V.P.Mey.A | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 3,297 | 656 | -117.01604 | 6.149 | 298.15 | 0.435 | 14.504 | -4.324 |
a.N.V.G.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC1=O | 5 | 64 | 33 | 1,032 | 194 | -105.63998 | 45.168 | 298.15 | 0.368 | 10.502 | -3.131 |
L.Q.L.s.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 5 | 80 | 38 | 5,321 | 2,825 | -121.19941 | 10.76 | 298.15 | 0.717 | 12.06 | -3.596 |
G.G.V.N.Q | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 61 | 32 | 753 | 280 | -102.46989 | 21.731 | 298.15 | 0.464 | 8.954 | -2.67 |
W.G.I.C.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 68 | 36 | 2,570 | 1,854 | -109.01712 | 6.799 | 298.15 | 0.974 | 12.738 | -3.798 |
P.S.I.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 65 | 32 | 374 | 111 | -101.02656 | 19.971 | 298.15 | 0.524 | 9.32 | -2.779 |
W.f.I.T.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 48 | 2,709 | 1,389 | -143.89649 | 34.177 | 298.15 | 0.56 | 11.283 | -3.364 |
P.Q.S.G.C | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 60 | 32 | 165 | 165 | -102.27571 | 62.084 | 298.15 | 0.836 | 3.748 | -1.117 |
P.P.I.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 80 | 37 | 3,069 | 738 | -114.95445 | 17.641 | 298.15 | 0.69 | 12.967 | -3.866 |
f.I.V.f.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 96 | 49 | 5,850 | 3,405 | -144.55673 | 12.902 | 298.15 | 0.643 | 14.512 | -4.327 |
F.T.N.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 46 | 1,358 | 651 | -140.2302 | 15.653 | 298.15 | 0.534 | 12.356 | -3.684 |
V.MeQ.MeC.C.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 85 | 44 | 4,020 | 1,581 | -134.60228 | 20.861 | 298.15 | 0.496 | 12.463 | -3.716 |
T.N.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)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 39 | 932 | 284 | -126.44352 | 54.917 | 298.15 | 0.444 | 10.277 | -3.064 |
I.MeC.Y.MeI.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 5 | 90 | 44 | 8,009 | 2,850 | -137.18341 | 29.814 | 298.15 | 0.682 | 14.961 | -4.461 |
P.Y.Y.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 77 | 42 | 541 | 291 | -125.39313 | 16.144 | 298.15 | 0.8 | 9.057 | -2.7 |
I.MeS.Y.Q.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C1=O | 5 | 88 | 45 | 1,768 | 980 | -141.33667 | 21.404 | 298.15 | 0.334 | 10.73 | -3.199 |
L.P.T.S.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 37 | 732 | 243 | -118.93534 | 39.022 | 298.15 | 0.371 | 9.658 | -2.88 |
F.Q.T.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 39 | 317 | 135 | -123.05806 | 42.833 | 298.15 | 0.525 | 7.002 | -2.088 |
L.Y.S.t.Mel | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 42 | 5,817 | 2,661 | -132.40782 | 10.107 | 298.15 | 0.696 | 14.695 | -4.381 |
w.W.V.Q.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 51 | 1,137 | 479 | -149.73575 | 16.635 | 298.15 | 0.919 | 11.007 | -3.282 |
q.P.Met.C.N | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 73 | 38 | 928 | 387 | -121.44839 | 29.559 | 298.15 | 0.67 | 9.032 | -2.693 |
V.T.G.A.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 67 | 34 | 1,973 | 627 | -105.26636 | 19.334 | 298.15 | 0.526 | 13.019 | -3.882 |
W.F.Q.C.S | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 46 | 1,003 | 842 | -137.64091 | 9.219 | 298.15 | 0.721 | 8.531 | -2.543 |
L.A.S.p.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 61 | 30 | 1,471 | 576 | -95.70111 | 17.845 | 298.15 | 0.555 | 10.79 | -3.217 |
F.Y.C.G.F | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 79 | 44 | 2,423 | 1,750 | -128.7976 | 3.868 | 298.15 | 0.872 | 12.94 | -3.858 |
T.S.F.Q.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 76 | 41 | 977 | 491 | -128.65901 | 27.083 | 298.15 | 0.773 | 8.743 | -2.607 |
N.N.S.Mec.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 37 | 3,495 | 1,847 | -119.28135 | 21.126 | 298.15 | 0.815 | 11.866 | -3.538 |
p.Mev.Mey.Mef.Y | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 101 | 52 | 5,975 | 1,317 | -153.94957 | 23.435 | 298.15 | 0.526 | 14.701 | -4.383 |
G.A.P.F.c | C[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 62 | 33 | 790 | 326 | -100.26991 | 28.505 | 298.15 | 0.988 | 9.364 | -2.792 |
I.S.L.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](CC(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 35 | 2,904 | 1,398 | -113.52145 | 35.202 | 298.15 | 0.725 | 12.566 | -3.746 |
F.Q.S.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 39 | 2,007 | 743 | -121.26252 | 22.915 | 298.15 | 0.615 | 11.674 | -3.481 |
V.P.F.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 79 | 38 | 4,173 | 752 | -116.02461 | 9.378 | 298.15 | 0.683 | 14.966 | -4.462 |
Y.L.S.F.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 95 | 51 | 3,272 | 2,075 | -150.02859 | 7.888 | 298.15 | 0.661 | 12.884 | -3.842 |
S.w.N.p.S | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C1=O | 5 | 74 | 41 | 1,382 | 1,375 | -125.72621 | 6.097 | 298.15 | 1.169 | 9.477 | -2.825 |
L.N.Q.i.s | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC1=O | 5 | 80 | 39 | 1,518 | 591 | -125.54047 | 53.289 | 298.15 | 0.439 | 10.818 | -3.225 |
N.Q.Mec.I.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C1=O | 5 | 74 | 37 | 3,035 | 1,145 | -118.38744 | 34.824 | 298.15 | 0.531 | 11.561 | -3.447 |
L.Men.MeY.L.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 95 | 45 | 10,833 | 3,625 | -140.27334 | 6.69 | 298.15 | 1.038 | 15.522 | -4.628 |
V.G.T.i.y | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 38 | 4,829 | 2,103 | -118.8444 | 22.595 | 298.15 | 0.668 | 13.477 | -4.018 |
A.S.I.F.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 70 | 35 | 2,323 | 865 | -108.43049 | 22.437 | 298.15 | 0.54 | 12.506 | -3.729 |
L.P.C.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 43 | 5,466 | 3,587 | -130.18327 | 21.52 | 298.15 | 0.828 | 12.994 | -3.874 |
Y.N.L.A.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 80 | 40 | 3,911 | 1,581 | -124.4426 | 9.592 | 298.15 | 0.879 | 13.829 | -4.123 |
N.Mey.C.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 85 | 44 | 1,216 | 551 | -137.35489 | 30.845 | 298.15 | 0.481 | 10.635 | -3.171 |
I.N.N.C.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 34 | 1,926 | 1,108 | -108.88148 | 17.467 | 298.15 | 1.039 | 10.816 | -3.225 |
p.N.Meq.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 5 | 81 | 40 | 3,928 | 1,801 | -127.70032 | 17.933 | 298.15 | 0.655 | 12.613 | -3.76 |
G.S.q.G.G | NC(=O)CC[C@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC1=O | 5 | 49 | 27 | 102 | 102 | -87.36923 | 75.995 | 298.15 | 0.519 | 2.284 | -0.681 |
Mes.Y.Meq.T.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 93 | 49 | 3,170 | 1,623 | -151.53706 | 39.401 | 298.15 | 0.373 | 12.188 | -3.634 |
C.G.Y.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 64 | 36 | 920 | 825 | -111.92994 | 5.063 | 298.15 | 1.05 | 9.447 | -2.816 |
C.l.Y.Q.A | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 40 | 2,093 | 1,392 | -124.52521 | 14.172 | 298.15 | 0.698 | 11.723 | -3.495 |
S.G.Q.C.C | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 57 | 31 | 814 | 797 | -100.19517 | 10.718 | 298.15 | 1.16 | 8.325 | -2.482 |
P.W.L.Q.Mec | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 45 | 1,684 | 904 | -136.68245 | 38.49 | 298.15 | 0.516 | 10.171 | -3.032 |
Q.C.MeF.MeQ.Mew | CN1C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 98 | 52 | 2,644 | 1,196 | -155.90027 | 36.004 | 298.15 | 0.552 | 11.475 | -3.421 |
N.V.F.W.A | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 45 | 947 | 366 | -133.49691 | 36.817 | 298.15 | 0.292 | 10.884 | -3.245 |
S.W.F.MeT.Mey | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 96 | 52 | 2,736 | 1,134 | -154.0983 | 23.152 | 298.15 | 0.615 | 12.917 | -3.851 |
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