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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
G.MeW.P.MeW | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 75 | 41 | 1,217 | 561 | -117.72095 | 5.162 | 298.15 | 0.69 | 12.562 | -3.745 |
S.P.s.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N1C | 4 | 58 | 28 | 1,044 | 200 | -90.09277 | 33.953 | 298.15 | 0.737 | 10.921 | -3.256 |
G.G.MeG.C | CN1CC(=O)N[C@@H](CS)C(=O)NCC(=O)NCC1=O | 4 | 35 | 19 | 117 | 46 | -60.87983 | 16.12 | 298.15 | 0.259 | 6.677 | -1.991 |
A.Q.MeW.L | 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](C)NC1=O | 4 | 73 | 37 | 3,608 | 1,474 | -112.09978 | 25.326 | 298.15 | 0.51 | 12.355 | -3.684 |
L.P.G.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 50 | 24 | 659 | 87 | -75.62956 | 39.76 | 298.15 | 0.726 | 10.312 | -3.075 |
T.Y.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 33 | 1,712 | 616 | -102.73154 | 14.764 | 298.15 | 1.055 | 11.906 | -3.55 |
MeQ.S.s.G | CN1C(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(N)=O | 4 | 49 | 26 | 477 | 213 | -84.92522 | 45.321 | 298.15 | 0.85 | 6.602 | -1.968 |
N.L.L.Met | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 32 | 5,065 | 1,711 | -103.03372 | 4.363 | 298.15 | 0.581 | 14.639 | -4.365 |
P.I.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 31 | 4,761 | 1,818 | -97.79572 | 36.863 | 298.15 | 0.603 | 13.47 | -4.016 |
Q.T.C.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 28 | 755 | 482 | -91.34464 | 12.367 | 298.15 | 0.55 | 8.178 | -2.438 |
A.C.Mes.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 2,552 | 831 | -83.94687 | 11.081 | 298.15 | 0.608 | 13.164 | -3.925 |
Mew.P.Mec.G | CN1C(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 62 | 33 | 1,328 | 492 | -98.33442 | 6.245 | 298.15 | 0.734 | 12.335 | -3.678 |
S.N.W.P | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 35 | 197 | 195 | -105.6572 | 20.961 | 298.15 | 0.789 | 5.75 | -1.714 |
V.n.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 53 | 26 | 880 | 120 | -83.13983 | 54.317 | 298.15 | 0.462 | 10.449 | -3.115 |
c.T.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 26 | 1,380 | 657 | -84.93113 | 2.819 | 298.15 | 0.712 | 11.657 | -3.476 |
N.N.N.F | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 35 | 642 | 506 | -107.84525 | 20.973 | 298.15 | 0.899 | 7.493 | -2.234 |
q.q.A.Y | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 1,451 | 991 | -108.59746 | 16.141 | 298.15 | 0.934 | 9.946 | -2.965 |
P.G.L.Q | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 519 | 154 | -88.46368 | 54.083 | 298.15 | 0.552 | 7.437 | -2.217 |
Q.Q.MeS.MeS | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]1CO | 4 | 62 | 32 | 385 | 119 | -104.09254 | 43.624 | 298.15 | 0.321 | 7.089 | -2.114 |
MeS.V.P.l | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C1=O | 4 | 63 | 29 | 3,160 | 532 | -92.35933 | 17.967 | 298.15 | 0.839 | 12.835 | -3.827 |
MeA.G.MeA.Q | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N1C | 4 | 50 | 25 | 620 | 44 | -79.96925 | 96.962 | 298.15 | 0.077 | 8.842 | -2.636 |
G.N.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)N1C | 4 | 63 | 32 | 1,575 | 280 | -98.02235 | 16.526 | 298.15 | 0.427 | 11.95 | -3.563 |
Q.S.F.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 37 | 736 | 439 | -110.641 | 23.83 | 298.15 | 0.685 | 7.898 | -2.355 |
L.N.Mev.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 2,218 | 390 | -97.95967 | 28.827 | 298.15 | 0.427 | 12.392 | -3.695 |
C.G.Y.Men | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]1CC(N)=O | 4 | 56 | 31 | 1,400 | 734 | -95.84241 | 11.241 | 298.15 | 0.839 | 10.683 | -3.185 |
Meq.A.P.T | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 29 | 1,433 | 309 | -92.5252 | 50.666 | 298.15 | 0.733 | 10.199 | -3.041 |
P.Q.P.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 67 | 32 | 1,772 | 587 | -100.11583 | 27.316 | 298.15 | 0.777 | 11.131 | -3.319 |
A.F.W.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 76 | 39 | 3,676 | 1,184 | -114.159 | 12.727 | 298.15 | 0.806 | 14.265 | -4.253 |
F.MeY.s.G | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 62 | 34 | 893 | 404 | -101.88486 | 13.686 | 298.15 | 0.458 | 9.352 | -2.788 |
N.A.N.Men | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 30 | 1,000 | 419 | -96.12195 | 12.769 | 298.15 | 0.677 | 10.725 | -3.198 |
MeA.Men.Y.MeC | C[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 65 | 34 | 3,512 | 685 | -105.33964 | 29.677 | 298.15 | 0.588 | 12.961 | -3.864 |
MeL.T.Mew.C | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 74 | 37 | 6,099 | 2,010 | -112.91405 | 5.323 | 298.15 | 0.584 | 15.511 | -4.625 |
l.V.q.f | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 35 | 3,550 | 1,225 | -107.5286 | 29.478 | 298.15 | 0.584 | 12.538 | -3.738 |
W.L.MeQ.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 74 | 38 | 2,954 | 1,891 | -116.16062 | 15.085 | 298.15 | 0.621 | 11.886 | -3.544 |
F.MeS.w.w | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CO | 4 | 82 | 46 | 2,674 | 1,509 | -131.3533 | 28.737 | 298.15 | 1.351 | 10.56 | -3.148 |
T.I.MeC.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C1=O | 4 | 61 | 29 | 2,081 | 348 | -92.44786 | 52.126 | 298.15 | 0.649 | 11.279 | -3.363 |
I.I.C.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 56 | 26 | 1,673 | 272 | -83.05089 | 17.057 | 298.15 | 0.677 | 12.54 | -3.739 |
Mev.Mef.F.c | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N1C | 4 | 73 | 37 | 3,746 | 507 | -109.65506 | 19.232 | 298.15 | 0.532 | 14.197 | -4.233 |
MeW.C.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 2,224 | 883 | -106.58124 | 29.401 | 298.15 | 0.79 | 11.468 | -3.419 |
N.A.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 29 | 1,398 | 411 | -92.79796 | 48.167 | 298.15 | 0.68 | 9.469 | -2.823 |
Q.Y.Y.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 81 | 42 | 2,510 | 1,491 | -127.40051 | 23.088 | 298.15 | 0.683 | 12.258 | -3.655 |
T.I.c.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CS)NC1=O | 4 | 51 | 25 | 917 | 174 | -80.78538 | 20.164 | 298.15 | 0.611 | 11.368 | -3.389 |
t.C.Met.S | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 53 | 27 | 1,893 | 676 | -88.91403 | 15.542 | 298.15 | 0.54 | 11.98 | -3.572 |
Mew.N.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 62 | 34 | 1,871 | 895 | -102.67718 | 17.289 | 298.15 | 0.554 | 9.71 | -2.895 |
Q.Met.MeT.G | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 58 | 29 | 1,147 | 145 | -94.42684 | 46.513 | 298.15 | 0.235 | 9.367 | -2.793 |
L.T.C.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 2,373 | 1,051 | -106.58316 | 8.952 | 298.15 | 0.761 | 13.083 | -3.901 |
F.P.Mew.c | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 72 | 39 | 1,495 | 585 | -113.23436 | 18.841 | 298.15 | 1.12 | 10.628 | -3.169 |
V.Y.C.MeW | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 3,532 | 1,385 | -118.3142 | 6.235 | 298.15 | 0.633 | 13.947 | -4.158 |
V.W.p.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 1,808 | 1,186 | -120.89575 | 8.316 | 298.15 | 0.84 | 12.319 | -3.673 |
T.P.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 34 | 3,110 | 1,085 | -104.99791 | 13.779 | 298.15 | 0.925 | 13.259 | -3.953 |
G.L.P.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 31 | 1,090 | 374 | -94.5943 | 15.397 | 298.15 | 0.925 | 11.391 | -3.396 |
S.T.Q.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 49 | 26 | 220 | 119 | -84.93242 | 43.362 | 298.15 | 0.52 | 5.588 | -1.666 |
Y.A.A.P | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 55 | 29 | 345 | 70 | -88.2642 | 35.398 | 298.15 | 0.615 | 9.503 | -2.833 |
I.S.A.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 26 | 2,025 | 326 | -83.95024 | 24.19 | 298.15 | 0.589 | 12.682 | -3.781 |
P.P.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 30 | 170 | 169 | -92.7765 | 48.368 | 298.15 | 0.883 | 4.404 | -1.313 |
n.Y.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 72 | 40 | 1,245 | 942 | -120.32004 | 14.121 | 298.15 | 1.096 | 9.743 | -2.905 |
N.P.L.MeL | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 69 | 32 | 4,013 | 545 | -101.13138 | 35.12 | 298.15 | 0.686 | 12.925 | -3.854 |
F.W.L.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 73 | 38 | 1,979 | 767 | -110.99397 | 17.063 | 298.15 | 0.779 | 12.667 | -3.777 |
A.C.C.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 43 | 23 | 606 | 348 | -74.52497 | 8.101 | 298.15 | 0.646 | 9.342 | -2.785 |
W.Q.C.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 73 | 41 | 1,098 | 918 | -121.64576 | 13.978 | 298.15 | 0.765 | 8.634 | -2.574 |
Mei.N.G.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N1C | 4 | 57 | 28 | 1,238 | 229 | -88.45398 | 17.348 | 298.15 | 0.512 | 10.823 | -3.227 |
w.Mel.Y.p | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 81 | 42 | 4,737 | 1,618 | -123.56229 | 10.736 | 298.15 | 0.93 | 14.429 | -4.302 |
Q.MeY.Mel.MeY | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 87 | 44 | 7,629 | 1,827 | -133.73001 | 17.084 | 298.15 | 0.611 | 14.992 | -4.47 |
P.L.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 63 | 29 | 4,121 | 1,507 | -91.54543 | 13.805 | 298.15 | 0.988 | 12.749 | -3.801 |
T.f.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 28 | 580 | 74 | -86.09825 | 47.417 | 298.15 | 0.415 | 10.246 | -3.055 |
A.S.P.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 502 | 228 | -92.32767 | 33.758 | 298.15 | 0.808 | 8.061 | -2.403 |
S.W.N.MeW | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 43 | 1,229 | 821 | -126.12549 | 17.737 | 298.15 | 1.215 | 9.688 | -2.888 |
P.N.P.N | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 30 | 100 | 66 | -93.95531 | 69.705 | 298.15 | 0.671 | 2.964 | -0.884 |
G.C.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 51 | 25 | 812 | 212 | -78.87092 | 19.291 | 298.15 | 0.877 | 10.573 | -3.152 |
MeG.MeF.w.Mev | CC(C)[C@@H]1C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 76 | 39 | 3,424 | 264 | -114.1575 | 54.998 | 298.15 | 0.42 | 13.339 | -3.977 |
G.Y.Y.F | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 69 | 39 | 1,023 | 497 | -113.6243 | 6.544 | 298.15 | 0.685 | 10.909 | -3.252 |
L.P.Q.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 734 | 222 | -110.59066 | 10.025 | 298.15 | 0.48 | 11.553 | -3.445 |
L.a.i.G | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 55 | 25 | 1,373 | 113 | -79.80786 | 30.793 | 298.15 | 0.467 | 12.905 | -3.848 |
N.W.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 76 | 43 | 988 | 728 | -126.13033 | 23.773 | 298.15 | 1.316 | 9.449 | -2.817 |
I.L.S.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 36 | 3,434 | 1,604 | -109.6677 | 23.773 | 298.15 | 0.791 | 13.308 | -3.968 |
S.W.F.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 77 | 40 | 3,231 | 1,437 | -118.21971 | 23.295 | 298.15 | 0.642 | 12.048 | -3.592 |
N.Q.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 40 | 297 | 297 | -121.92876 | 20.233 | 298.15 | 0.745 | 5.673 | -1.691 |
I.N.Y.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 75 | 40 | 2,059 | 1,255 | -121.06436 | 29.047 | 298.15 | 0.704 | 10.556 | -3.147 |
Y.I.V.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 75 | 35 | 3,114 | 744 | -108.2751 | 25.213 | 298.15 | 0.507 | 13.751 | -4.1 |
P.T.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 34 | 2,887 | 885 | -104.99772 | 12.016 | 298.15 | 0.835 | 13.045 | -3.889 |
W.I.L.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 72 | 35 | 3,102 | 1,103 | -105.60509 | 27.056 | 298.15 | 0.597 | 13.682 | -4.079 |
W.W.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 80 | 42 | 1,376 | 565 | -121.90685 | 76.536 | 298.15 | 0.418 | 10.064 | -3 |
Y.C.P.W | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 70 | 39 | 1,195 | 986 | -114.13828 | 3.624 | 298.15 | 1.182 | 10.555 | -3.147 |
f.Mew.N.MeI | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 83 | 43 | 4,127 | 1,393 | -126.98467 | 23.646 | 298.15 | 0.694 | 13.934 | -4.154 |
N.Y.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 36 | 800 | 557 | -110.75837 | 6.119 | 298.15 | 0.698 | 9.268 | -2.763 |
P.a.C.Mef | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 1,035 | 194 | -90.60118 | 16.887 | 298.15 | 0.671 | 11.523 | -3.436 |
I.C.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 48 | 24 | 1,018 | 326 | -76.79507 | 8.645 | 298.15 | 0.762 | 11.55 | -3.444 |
Q.S.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 1,248 | 838 | -112.99573 | 23.4 | 298.15 | 0.751 | 9.768 | -2.912 |
l.F.C.T | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 3,069 | 941 | -98.84132 | 8.342 | 298.15 | 0.564 | 14.098 | -4.203 |
A.P.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 2,184 | 808 | -101.4296 | 15.58 | 298.15 | 0.945 | 12.481 | -3.721 |
MeF.T.A.S | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 779 | 146 | -93.32477 | 83.314 | 298.15 | 0.224 | 8.841 | -2.636 |
F.i.Men.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 67 | 34 | 2,446 | 660 | -105.25097 | 14.143 | 298.15 | 0.534 | 11.985 | -3.573 |
W.S.A.Y | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 37 | 734 | 407 | -109.6329 | 10.625 | 298.15 | 0.592 | 9.998 | -2.981 |
S.W.T.MeW | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 76 | 42 | 1,024 | 502 | -123.69772 | 16.206 | 298.15 | 0.776 | 10.579 | -3.154 |
I.A.S.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 64 | 33 | 1,254 | 505 | -100.16753 | 24.647 | 298.15 | 0.633 | 11.375 | -3.391 |
S.G.MeC.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 2,040 | 620 | -80.77437 | 15.461 | 298.15 | 0.482 | 11.548 | -3.443 |
Q.T.G.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 59 | 32 | 1,240 | 689 | -99.83231 | 23.703 | 298.15 | 0.879 | 9.319 | -2.779 |
Mev.q.Mev.L | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 74 | 33 | 3,624 | 632 | -105.30197 | 44.162 | 298.15 | 0.567 | 12.98 | -3.87 |
L.t.Q.MeG | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 60 | 29 | 3,218 | 860 | -93.53859 | 33.016 | 298.15 | 0.623 | 11.852 | -3.534 |
A.W.Mes.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 33 | 2,002 | 775 | -101.06542 | 19.618 | 298.15 | 0.806 | 12.249 | -3.652 |
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