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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
W.q.Y.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 83 | 46 | 1,506 | 1,101 | -138.47462 | 13.775 | 298.15 | 0.889 | 10.474 | -3.123 |
T.W.N.W.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 51 | 235 | 143 | -151.80757 | 67.978 | 298.15 | 0.678 | 5.221 | -1.557 |
V.I.T.MeL.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 95 | 45 | 4,107 | 1,567 | -138.3456 | 37.679 | 298.15 | 0.395 | 13.914 | -4.148 |
S.Mel.F.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 86 | 41 | 5,776 | 1,706 | -126.42375 | 16.445 | 298.15 | 0.655 | 14.434 | -4.303 |
T.A.V.a.W | CC(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](C)NC1=O | 5 | 74 | 38 | 2,528 | 866 | -116.18203 | 14.599 | 298.15 | 0.872 | 12.123 | -3.614 |
C.G.I.T.MeL | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 34 | 2,656 | 905 | -109.45882 | 36.126 | 298.15 | 0.381 | 12.119 | -3.613 |
S.N.N.Mef.P | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 5 | 76 | 41 | 516 | 180 | -126.75219 | 52.225 | 298.15 | 0.702 | 7.202 | -2.147 |
I.V.N.P.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 38 | 2,317 | 349 | -120.30391 | 32.405 | 298.15 | 0.491 | 12.942 | -3.859 |
V.Men.W.Y.a | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 88 | 47 | 3,331 | 1,703 | -140.74143 | 26.347 | 298.15 | 0.632 | 12.727 | -3.795 |
P.l.N.A.V | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 35 | 1,361 | 310 | -110.80554 | 59.385 | 298.15 | 0.391 | 10.92 | -3.256 |
T.MeL.Q.G.N | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 74 | 37 | 1,093 | 250 | -119.20696 | 31.649 | 298.15 | 0.326 | 11.187 | -3.335 |
G.W.G.p.V | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 68 | 36 | 1,375 | 796 | -107.93472 | 14.496 | 298.15 | 0.843 | 10.794 | -3.218 |
N.Mec.T.C.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 75 | 37 | 1,771 | 746 | -119.20486 | 28.525 | 298.15 | 0.672 | 11.056 | -3.296 |
F.F.Y.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 47 | 1,251 | 650 | -138.38422 | 12.882 | 298.15 | 0.665 | 11.926 | -3.556 |
S.P.I.S.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 35 | 827 | 324 | -112.59083 | 28.992 | 298.15 | 0.677 | 9.092 | -2.711 |
W.Q.I.T.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 93 | 46 | 4,105 | 2,106 | -141.67406 | 53.242 | 298.15 | 0.425 | 12.168 | -3.628 |
V.A.A.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 34 | 1,165 | 167 | -108.64489 | 87.052 | 298.15 | 0.175 | 11.557 | -3.446 |
MeY.W.Q.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 100 | 51 | 3,187 | 1,290 | -153.41018 | 58.653 | 298.15 | 0.465 | 11.51 | -3.432 |
Q.T.W.Meq.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 47 | 763 | 251 | -145.90368 | 58.36 | 298.15 | 0.375 | 8.863 | -2.643 |
P.W.MeN.S.S | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O | 5 | 77 | 42 | 256 | 126 | -128.89551 | 75.071 | 298.15 | 0.58 | 4.696 | -1.4 |
y.G.V.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 45 | 3,828 | 2,387 | -134.24147 | 10.032 | 298.15 | 0.833 | 13.091 | -3.903 |
l.Meq.c.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 5 | 85 | 39 | 4,419 | 1,721 | -124.55729 | 15.503 | 298.15 | 0.533 | 12.533 | -3.737 |
MeA.T.N.Mev.Q | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 77 | 38 | 1,937 | 187 | -122.38083 | 35.027 | 298.15 | 0.761 | 12.011 | -3.581 |
P.S.P.c.n | NC(=O)C[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 64 | 34 | 417 | 414 | -107.60207 | 16.054 | 298.15 | 0.802 | 6.323 | -1.885 |
p.S.Y.MeI.S | 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)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 79 | 40 | 2,989 | 1,311 | -125.0634 | 18.063 | 298.15 | 0.777 | 12.049 | -3.593 |
S.W.n.Q.MeG | CN1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C1=O | 5 | 76 | 42 | 831 | 589 | -129.16871 | 37.32 | 298.15 | 0.971 | 7.395 | -2.205 |
Y.Y.MeS.A.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1C | 5 | 85 | 44 | 3,785 | 990 | -134.63982 | 23.81 | 298.15 | 0.54 | 14.242 | -4.246 |
C.G.S.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 62 | 31 | 1,525 | 777 | -100.85424 | 12.77 | 298.15 | 0.567 | 11.493 | -3.427 |
Mes.Q.A.V.MeW | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 84 | 43 | 1,932 | 944 | -132.17274 | 67.332 | 298.15 | 0.272 | 11.139 | -3.321 |
L.T.I.S.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 5 | 77 | 36 | 3,293 | 1,668 | -116.69067 | 14.385 | 298.15 | 0.624 | 13.314 | -3.97 |
C.I.V.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 38 | 3,807 | 1,117 | -121.38727 | 38.945 | 298.15 | 0.464 | 14.259 | -4.251 |
C.MeI.W.MeQ.y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 98 | 51 | 7,436 | 4,215 | -153.4853 | 23.782 | 298.15 | 0.797 | 14.099 | -4.204 |
Y.V.L.F.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 44 | 2,562 | 1,301 | -133.73224 | 30.801 | 298.15 | 0.395 | 11.547 | -3.443 |
w.G.Mel.MeL.T | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 5 | 89 | 43 | 4,408 | 1,724 | -132.00924 | 35.163 | 298.15 | 0.433 | 13.628 | -4.063 |
q.I.P.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 83 | 40 | 2,293 | 1,016 | -126.79544 | 34.803 | 298.15 | 0.589 | 12.423 | -3.704 |
MeQ.MeL.t.MeQ.N | CC(C)C[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 90 | 44 | 1,921 | 461 | -141.53194 | 72.8 | 298.15 | 0.144 | 12.002 | -3.578 |
T.P.T.C.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 41 | 1,196 | 722 | -125.65083 | 30.751 | 298.15 | 1.025 | 10.142 | -3.024 |
N.Y.P.F.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 52 | 720 | 454 | -151.45518 | 9.145 | 298.15 | 0.741 | 9.988 | -2.978 |
t.C.I.Y.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 46 | 6,109 | 2,627 | -141.05853 | 10.22 | 298.15 | 1.064 | 14.636 | -4.364 |
t.P.Q.MeV.F | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 84 | 42 | 3,467 | 1,087 | -129.7592 | 26.757 | 298.15 | 0.615 | 12.523 | -3.734 |
N.T.a.Mev.V | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 35 | 3,523 | 794 | -112.70796 | 53.661 | 298.15 | 0.248 | 12.656 | -3.773 |
c.A.Q.Met.Mew | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 43 | 2,710 | 1,101 | -132.25439 | 31.469 | 298.15 | 0.762 | 11.465 | -3.418 |
V.W.L.L.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 98 | 47 | 5,791 | 2,435 | -143.9439 | 91.451 | 298.15 | 0.061 | 14.616 | -4.358 |
I.T.S.A.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 65 | 32 | 1,330 | 299 | -104.02364 | 21.748 | 298.15 | 0.529 | 11.113 | -3.313 |
Mei.MeI.y.MeF.f | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 108 | 53 | 8,981 | 2,630 | -157.21887 | 11.466 | 298.15 | 0.481 | 15.653 | -4.667 |
P.C.P.W.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 84 | 46 | 1,341 | 1,005 | -135.4742 | 10.424 | 298.15 | 1.158 | 9.75 | -2.907 |
L.Y.F.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 93 | 47 | 5,233 | 2,791 | -142.49598 | 39.046 | 298.15 | 0.779 | 13.364 | -3.984 |
Q.P.F.Mew.Q | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 95 | 51 | 303 | 164 | -151.65383 | 27.369 | 298.15 | 0.557 | 7.999 | -2.385 |
S.L.C.W.N | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 42 | 1,809 | 1,307 | -129.08351 | 28.414 | 298.15 | 1.106 | 10.57 | -3.151 |
L.G.G.MeG.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)CNC(=O)CNC1=O | 5 | 56 | 27 | 2,315 | 328 | -86.30905 | 10.836 | 298.15 | 0.322 | 13.139 | -3.918 |
Y.Mew.W.I.T | 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](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 105 | 56 | 4,542 | 2,815 | -164.10765 | 39.654 | 298.15 | 0.605 | 12.357 | -3.684 |
A.T.V.Q.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 67 | 33 | 1,301 | 326 | -106.37994 | 76.623 | 298.15 | 0.486 | 9.099 | -2.713 |
N.N.G.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 63 | 34 | 219 | 119 | -108.69929 | 43.616 | 298.15 | 0.388 | 5.131 | -1.53 |
Mey.Mev.L.s.s | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O | 5 | 84 | 41 | 3,269 | 778 | -129.23785 | 20.967 | 298.15 | 0.612 | 13.381 | -3.99 |
L.MeG.Y.l.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 5 | 83 | 41 | 3,743 | 1,493 | -127.61151 | 15.644 | 298.15 | 0.567 | 12.701 | -3.787 |
Q.s.MeQ.MeC.s | CN1C(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]1CCC(N)=O | 5 | 73 | 38 | 958 | 610 | -123.34407 | 25.045 | 298.15 | 0.645 | 9.276 | -2.766 |
p.C.q.Mev.MeQ | CC(C)[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 81 | 40 | 3,764 | 1,713 | -126.87889 | 33.308 | 298.15 | 0.782 | 11.978 | -3.571 |
Y.MeW.Y.S.F | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 100 | 56 | 2,857 | 1,755 | -162.66199 | 16.007 | 298.15 | 1.129 | 12.639 | -3.768 |
Y.A.W.A.N | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 44 | 1,869 | 1,123 | -131.2392 | 13.768 | 298.15 | 0.629 | 10.175 | -3.034 |
W.N.N.S.F | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 83 | 47 | 144 | 109 | -140.89338 | 26.532 | 298.15 | 0.607 | 6.047 | -1.803 |
N.S.I.F.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 41 | 1,563 | 657 | -127.75549 | 10.985 | 298.15 | 0.549 | 11.166 | -3.329 |
T.Mes.C.V.P | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 34 | 1,412 | 269 | -109.35039 | 23.911 | 298.15 | 0.653 | 11.576 | -3.451 |
MeT.Q.MeG.N.W | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 82 | 44 | 1,201 | 507 | -135.50378 | 35.212 | 298.15 | 0.341 | 9.762 | -2.911 |
Y.L.Mef.G.y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 91 | 48 | 3,369 | 1,633 | -142.29915 | 16.901 | 298.15 | 0.687 | 13.64 | -4.067 |
W.V.W.G.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 47 | 1,452 | 1,010 | -138.07051 | 16.882 | 298.15 | 0.875 | 10.829 | -3.229 |
y.T.W.Y.N | C[C@@H](O)[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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 53 | 1,253 | 704 | -157.44612 | 38.015 | 298.15 | 0.77 | 9.436 | -2.813 |
G.N.C.P.P | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 60 | 32 | 227 | 226 | -100.36951 | 20.899 | 298.15 | 0.92 | 6.193 | -1.846 |
A.F.V.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 40 | 2,569 | 1,001 | -123.53328 | 70.63 | 298.15 | 0.263 | 11.675 | -3.481 |
S.S.Meq.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 35 | 1,028 | 394 | -113.68454 | 72.681 | 298.15 | 0.483 | 8.298 | -2.474 |
C.Y.Y.V.t | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 83 | 44 | 3,166 | 2,026 | -134.72429 | 14.881 | 298.15 | 0.861 | 12.518 | -3.732 |
I.W.P.P.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 43 | 5,381 | 1,889 | -129.17104 | 16.203 | 298.15 | 1.001 | 13.362 | -3.984 |
L.L.Q.s.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 37 | 1,663 | 815 | -119.9391 | 39.735 | 298.15 | 0.279 | 11.087 | -3.306 |
G.I.N.MeS.T | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 34 | 2,043 | 559 | -110.43663 | 11.333 | 298.15 | 0.532 | 11.941 | -3.56 |
C.Q.S.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 43 | 1,297 | 817 | -132.25083 | 4.183 | 298.15 | 0.793 | 11.148 | -3.324 |
s.I.T.s.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 41 | 3,125 | 1,842 | -127.47254 | 12.333 | 298.15 | 0.654 | 12.577 | -3.75 |
A.A.i.i.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 77 | 34 | 3,152 | 714 | -108.48031 | 32.615 | 298.15 | 0.372 | 13.838 | -4.126 |
V.G.W.L.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 76 | 38 | 2,432 | 1,208 | -115.27724 | 37.898 | 298.15 | 0.496 | 11.652 | -3.474 |
t.P.MeW.MeW.MeF | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 105 | 56 | 5,229 | 1,793 | -162.17945 | 22.171 | 298.15 | 0.633 | 14.137 | -4.215 |
Men.N.MeQ.F.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 90 | 46 | 3,020 | 1,379 | -142.85912 | 34.856 | 298.15 | 0.414 | 12.457 | -3.714 |
C.a.MeG.Y.S | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 5 | 63 | 34 | 1,900 | 931 | -106.25332 | 13.585 | 298.15 | 0.681 | 11.342 | -3.382 |
Mei.T.Y.y.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 100 | 49 | 8,391 | 2,336 | -150.47448 | 8.75 | 298.15 | 0.745 | 15.686 | -4.677 |
A.W.w.n.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 47 | 634 | 404 | -138.97517 | 28.898 | 298.15 | 0.948 | 7.825 | -2.333 |
N.N.C.A.Y | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 39 | 1,570 | 1,046 | -121.51588 | 7.246 | 298.15 | 0.873 | 10.896 | -3.249 |
Q.P.L.P.Met | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 39 | 4,646 | 1,443 | -123.3514 | 15.489 | 298.15 | 0.75 | 13.687 | -4.081 |
t.Mei.P.L.MeG | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@H]([C@H](C)O)C(=O)N1C | 5 | 79 | 36 | 5,144 | 1,089 | -114.69791 | 22.134 | 298.15 | 0.602 | 13.552 | -4.04 |
S.Q.W.N.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 51 | 128 | 128 | -151.8021 | 45.229 | 298.15 | 0.923 | 4.669 | -1.392 |
L.Mes.P.A.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C1=O | 5 | 67 | 32 | 3,305 | 712 | -102.03484 | 34.338 | 298.15 | 0.59 | 12.564 | -3.746 |
T.W.A.Mey.Meq | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 92 | 49 | 2,068 | 754 | -147.9722 | 27.963 | 298.15 | 0.225 | 11.884 | -3.543 |
C.T.P.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 36 | 2,992 | 1,388 | -114.78288 | 12.518 | 298.15 | 0.704 | 13.704 | -4.086 |
c.q.I.q.n | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 685 | 232 | -128.05629 | 24.18 | 298.15 | 0.901 | 10.204 | -3.042 |
MeG.w.N.P.MeV | CC(C)[C@H]1C(=O)N(C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 81 | 42 | 1,103 | 256 | -127.09309 | 60.322 | 298.15 | 0.343 | 10.318 | -3.076 |
C.I.Mef.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 93 | 46 | 6,200 | 3,898 | -139.24429 | 7.367 | 298.15 | 0.891 | 13.906 | -4.146 |
V.MeC.I.G.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)CNC1=O | 5 | 75 | 34 | 4,593 | 1,817 | -108.55893 | 21.605 | 298.15 | 0.63 | 13.436 | -4.006 |
S.G.Q.C.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 53 | 29 | 207 | 205 | -93.78454 | 40.775 | 298.15 | 0.943 | 4.944 | -1.474 |
T.MeT.A.MeA.G | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)N(C)C1=O | 5 | 61 | 30 | 1,560 | 157 | -97.61099 | 46.788 | 298.15 | 0.449 | 12.857 | -3.833 |
Y.Y.F.Men.P | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 5 | 93 | 51 | 3,228 | 1,478 | -150.95253 | 3.192 | 298.15 | 1 | 13.387 | -3.991 |
p.MeG.P.Mei.s | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CO)C(=O)N2CCC[C@@H]2C(=O)N(C)CC(=O)N2CCC[C@H]2C(=O)N1C | 5 | 71 | 34 | 1,345 | 227 | -107.35145 | 38.15 | 298.15 | 0.336 | 11.138 | -3.321 |
A.Q.t.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 70 | 34 | 1,272 | 464 | -109.54787 | 71.916 | 298.15 | 0.227 | 11.084 | -3.305 |
Y.Y.P.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 2,723 | 1,406 | -132.73564 | 8.784 | 298.15 | 0.998 | 13.801 | -4.115 |
G.t.Q.C.Q | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 66 | 35 | 671 | 376 | -112.95468 | 21.529 | 298.15 | 1.098 | 8.914 | -2.658 |
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