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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C.n.MeT.n.Q | C[C@@H](O)[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 73 | 39 | 821 | 420 | -125.78689 | 27.83 | 298.15 | 0.579 | 8.847 | -2.638 |
Q.C.Y.I.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C1=O | 5 | 78 | 40 | 2,724 | 1,148 | -124.52099 | 20.85 | 298.15 | 0.806 | 11.76 | -3.506 |
P.W.G.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 37 | 1,017 | 395 | -111.09683 | 16.725 | 298.15 | 0.971 | 11.172 | -3.331 |
MeV.Y.Mec.N.G | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 5 | 75 | 39 | 2,169 | 788 | -121.35329 | 7.872 | 298.15 | 0.596 | 12.288 | -3.664 |
G.A.Met.Met.f | C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 71 | 36 | 1,932 | 542 | -112.49606 | 39.587 | 298.15 | 0.367 | 11.642 | -3.471 |
Mef.l.P.W.G | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 45 | 1,428 | 516 | -132.3232 | 36.969 | 298.15 | 0.433 | 10.986 | -3.275 |
I.Y.MeC.MeC.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 41 | 2,330 | 1,003 | -126.59029 | 17.248 | 298.15 | 0.779 | 12.413 | -3.701 |
Q.N.Y.S.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 43 | 196 | 155 | -135.16784 | 24.841 | 298.15 | 0.445 | 5.635 | -1.68 |
F.S.MeV.F.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 89 | 44 | 4,100 | 984 | -132.82093 | 15.518 | 298.15 | 0.474 | 14.29 | -4.261 |
Y.S.C.Mel.N | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 79 | 41 | 1,686 | 1,084 | -128.58717 | 16.404 | 298.15 | 0.847 | 10.794 | -3.218 |
MeN.I.F.MeN.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 41 | 2,127 | 303 | -126.86192 | 54.537 | 298.15 | 0.348 | 11.457 | -3.416 |
C.a.V.L.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 33 | 3,538 | 1,452 | -106.29545 | 3.636 | 298.15 | 0.78 | 13.032 | -3.885 |
W.T.T.Met.V | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 43 | 2,115 | 712 | -133.81384 | 55.204 | 298.15 | 0.321 | 11.526 | -3.436 |
V.Met.y.G.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 81 | 42 | 1,977 | 714 | -127.39901 | 18.156 | 298.15 | 0.192 | 12.706 | -3.788 |
C.G.V.MeC.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 5 | 59 | 30 | 2,477 | 1,206 | -96.04939 | 24.851 | 298.15 | 0.988 | 12.304 | -3.669 |
w.A.A.I.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 85 | 41 | 5,418 | 1,987 | -124.77777 | 3.224 | 298.15 | 0.719 | 13.994 | -4.172 |
L.G.P.P.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 68 | 33 | 515 | 115 | -104.19884 | 27.89 | 298.15 | 0.419 | 10.169 | -3.032 |
MeL.Q.G.I.MeC | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CS)N(C)C1=O | 5 | 79 | 37 | 5,945 | 2,216 | -118.22002 | 13.841 | 298.15 | 0.78 | 13.487 | -4.021 |
C.F.T.Q.Mec | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 40 | 2,865 | 1,587 | -124.59089 | 16.49 | 298.15 | 1.135 | 11.749 | -3.503 |
Q.L.A.L.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 36 | 5,164 | 2,963 | -115.05647 | 15.111 | 298.15 | 0.739 | 12.545 | -3.74 |
A.Mes.F.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC1=O | 5 | 77 | 38 | 3,770 | 1,004 | -118.8324 | 50.673 | 298.15 | 0.687 | 12.301 | -3.667 |
C.C.L.F.V | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 38 | 3,328 | 1,772 | -117.19208 | 13.539 | 298.15 | 0.898 | 13.117 | -3.911 |
Q.N.S.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 42 | 1,192 | 554 | -130.92562 | 19.685 | 298.15 | 0.696 | 11.3 | -3.369 |
V.Y.A.T.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 83 | 40 | 3,938 | 1,120 | -125.18069 | 6.722 | 298.15 | 0.542 | 13.029 | -3.884 |
G.T.Met.T.Q | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 69 | 35 | 1,560 | 459 | -114.50939 | 34.57 | 298.15 | 0.451 | 10.57 | -3.151 |
G.N.f.Y.F | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 82 | 46 | 1,229 | 809 | -135.21864 | 24.176 | 298.15 | 0.807 | 9.654 | -2.878 |
G.L.G.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 5 | 62 | 29 | 2,362 | 1,012 | -92.64106 | 21.091 | 298.15 | 0.635 | 13.283 | -3.96 |
F.C.P.C.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccccc1 | 5 | 76 | 41 | 1,760 | 1,169 | -121.57024 | 10.731 | 298.15 | 0.797 | 9.859 | -2.939 |
n.Y.S.W.Mes | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1CO | 5 | 84 | 47 | 1,056 | 793 | -142.53401 | 24.609 | 298.15 | 1.327 | 9.416 | -2.807 |
G.L.L.S.Q | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 73 | 35 | 1,475 | 525 | -112.70916 | 48.923 | 298.15 | 0.334 | 10.83 | -3.229 |
W.T.L.W.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 97 | 50 | 3,476 | 1,853 | -148.31071 | 48.904 | 298.15 | 0.373 | 12.321 | -3.674 |
Y.c.N.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 39 | 1,896 | 1,230 | -122.25301 | 9.373 | 298.15 | 0.807 | 11.768 | -3.508 |
s.G.Mew.L.V | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 40 | 1,991 | 886 | -122.50873 | 38.056 | 298.15 | 0.437 | 11.703 | -3.489 |
G.Mew.T.Mev.V | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC1=O | 5 | 83 | 41 | 5,007 | 1,576 | -125.67845 | 34.622 | 298.15 | 0.552 | 13.775 | -4.107 |
p.V.MeT.MeY.V | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 87 | 42 | 3,880 | 739 | -130.50529 | 20.408 | 298.15 | 0.48 | 13.522 | -4.032 |
W.W.P.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 5 | 80 | 45 | 1,300 | 1,289 | -130.64377 | 5.722 | 298.15 | 1.442 | 10.519 | -3.136 |
P.Q.W.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 91 | 47 | 2,640 | 1,744 | -143.08956 | 8.827 | 298.15 | 0.685 | 11.479 | -3.423 |
F.G.Y.C.Y | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 5 | 80 | 45 | 2,434 | 1,915 | -132.8743 | 1.666 | 298.15 | 1.083 | 13.133 | -3.916 |
W.V.I.A.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 89 | 45 | 2,776 | 1,062 | -133.33449 | 58.202 | 298.15 | 0.366 | 11.406 | -3.401 |
T.a.Mec.Mec.n | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 66 | 34 | 2,113 | 654 | -109.70357 | 33.666 | 298.15 | 0.354 | 11.514 | -3.433 |
q.Y.Q.q.I | 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](CCC(N)=O)NC1=O | 5 | 91 | 47 | 993 | 354 | -146.9434 | 14.568 | 298.15 | 0.591 | 11.549 | -3.443 |
Q.I.Y.F.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 46 | 2,729 | 1,904 | -139.40948 | 13.141 | 298.15 | 0.863 | 12.002 | -3.579 |
C.Mew.Mef.Mew.G | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 95 | 52 | 3,849 | 1,743 | -149.7028 | 12.064 | 298.15 | 0.607 | 13.341 | -3.978 |
T.I.F.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 42 | 4,139 | 1,266 | -130.76309 | 29.041 | 298.15 | 0.66 | 14.467 | -4.313 |
W.N.F.a.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N1C | 5 | 90 | 47 | 1,870 | 717 | -139.8277 | 66.743 | 298.15 | 0.342 | 10.495 | -3.129 |
G.Men.Met.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC1=O | 5 | 74 | 37 | 1,574 | 247 | -119.20773 | 57.606 | 298.15 | 0.539 | 11.133 | -3.319 |
a.G.Y.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](C)NC1=O | 5 | 62 | 34 | 1,212 | 554 | -105.43936 | 53.894 | 298.15 | 0.85 | 8.651 | -2.579 |
I.S.Mey.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 84 | 42 | 2,009 | 593 | -131.67549 | 27.347 | 298.15 | 0.466 | 12.733 | -3.796 |
Q.I.F.L.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 95 | 46 | 4,476 | 1,703 | -142.69374 | 57.439 | 298.15 | 0.247 | 12.958 | -3.863 |
F.N.Q.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 43 | 261 | 103 | -134.26335 | 37.344 | 298.15 | 0.502 | 7.199 | -2.146 |
Y.w.Y.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 101 | 57 | 2,245 | 1,621 | -166.7453 | 14.191 | 298.15 | 1.154 | 11.609 | -3.461 |
W.A.Mec.Men.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 72 | 39 | 918 | 363 | -118.68437 | 33.212 | 298.15 | 0.561 | 10.614 | -3.164 |
F.Q.T.N.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 42 | 998 | 513 | -129.92108 | 52.505 | 298.15 | 0.967 | 8.078 | -2.409 |
G.C.MeF.V.Mev | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 76 | 37 | 4,426 | 955 | -113.94468 | 18.127 | 298.15 | 0.745 | 12.936 | -3.857 |
S.Y.F.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 40 | 1,445 | 791 | -121.06364 | 40.021 | 298.15 | 0.644 | 10.873 | -3.242 |
MeW.MeA.MeA.N.F | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 87 | 46 | 3,402 | 842 | -136.65141 | 14.755 | 298.15 | 0.485 | 13.487 | -4.021 |
A.L.C.MeG.MeF | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@H](CS)NC1=O | 5 | 73 | 36 | 3,061 | 881 | -110.78045 | 26.918 | 298.15 | 0.423 | 13.23 | -3.945 |
W.C.F.F.Y | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 5 | 96 | 54 | 3,013 | 2,270 | -154.59861 | 8.332 | 298.15 | 1.343 | 12.624 | -3.764 |
G.A.N.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 70 | 36 | 2,308 | 813 | -110.86334 | 19.355 | 298.15 | 0.757 | 12.107 | -3.61 |
Q.A.W.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 43 | 1,435 | 565 | -130.26678 | 35.995 | 298.15 | 0.687 | 10.876 | -3.243 |
MeL.Men.MeL.V.G | CC(C)C[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1C | 5 | 84 | 38 | 7,032 | 1,659 | -121.304 | 12.885 | 298.15 | 0.478 | 14.696 | -4.382 |
MeW.MeW.s.MeN.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 103 | 57 | 2,049 | 1,132 | -167.42751 | 12.2 | 298.15 | 0.645 | 12.189 | -3.634 |
MeA.L.S.S.n | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 68 | 34 | 955 | 248 | -110.43925 | 40.339 | 298.15 | 0.321 | 10.396 | -3.1 |
T.MeS.I.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 74 | 37 | 946 | 191 | -115.66631 | 31.266 | 298.15 | 0.28 | 11.85 | -3.533 |
Q.T.A.Men.P | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 72 | 37 | 861 | 321 | -118.19627 | 52.749 | 298.15 | 0.435 | 9.201 | -2.743 |
Met.G.W.Mew.F | C[C@H](O)[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 95 | 52 | 2,422 | 1,221 | -150.52845 | 14.8 | 298.15 | 0.833 | 12.62 | -3.763 |
Y.P.Mef.N.N | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 5 | 86 | 47 | 1,426 | 760 | -141.65118 | 10.095 | 298.15 | 0.644 | 10.273 | -3.063 |
MeF.S.S.MeV.S | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 75 | 38 | 2,833 | 956 | -119.7227 | 18.679 | 298.15 | 0.543 | 12.875 | -3.839 |
C.P.G.N.C | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 57 | 31 | 556 | 551 | -98.28877 | 11.382 | 298.15 | 1.206 | 8.361 | -2.493 |
I.T.T.y.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 41 | 2,890 | 1,411 | -128.23781 | 21.522 | 298.15 | 0.664 | 12.093 | -3.606 |
A.V.V.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 34 | 2,886 | 479 | -107.47208 | 42.629 | 298.15 | 0.421 | 13.359 | -3.983 |
I.S.W.W.Mey | CC[C@H](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)NC1=O | 5 | 102 | 55 | 1,252 | 625 | -160.93956 | 27.038 | 298.15 | 0.45 | 11.105 | -3.311 |
T.F.a.T.W | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 44 | 2,986 | 1,566 | -131.96768 | 31.371 | 298.15 | 0.881 | 11.394 | -3.397 |
A.C.N.G.G | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 49 | 27 | 285 | 170 | -86.55297 | 66.782 | 298.15 | 0.565 | 4.879 | -1.455 |
L.Mey.G.a.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 74 | 37 | 3,420 | 1,053 | -113.76908 | 6.413 | 298.15 | 0.664 | 13.907 | -4.146 |
T.L.I.a.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC1=O | 5 | 73 | 34 | 4,111 | 1,716 | -109.46021 | 13.509 | 298.15 | 0.715 | 13.487 | -4.021 |
i.W.G.C.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 77 | 39 | 2,882 | 1,925 | -118.52229 | 13.536 | 298.15 | 0.541 | 12.252 | -3.653 |
G.l.I.l.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 5 | 87 | 40 | 6,074 | 1,843 | -123.37084 | 31.878 | 298.15 | 0.601 | 14.633 | -4.363 |
V.Y.G.P.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 65 | 34 | 1,347 | 582 | -104.26763 | 17.519 | 298.15 | 0.692 | 10.875 | -3.242 |
F.P.F.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 49 | 3,673 | 2,061 | -143.54503 | 4.675 | 298.15 | 0.909 | 14.373 | -4.285 |
Y.V.T.T.N | CC(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]([C@@H](C)O)NC1=O | 5 | 79 | 41 | 954 | 330 | -129.41324 | 56.614 | 298.15 | 0.215 | 10.528 | -3.139 |
N.Mei.C.Q.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 74 | 37 | 1,146 | 389 | -118.38674 | 47.631 | 298.15 | 0.241 | 9.703 | -2.893 |
T.F.G.N.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 66 | 36 | 976 | 629 | -111.84113 | 17.741 | 298.15 | 0.785 | 9.626 | -2.87 |
P.Q.F.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 46 | 2,173 | 1,148 | -137.41147 | 12.136 | 298.15 | 0.714 | 12.207 | -3.64 |
C.N.V.V.G | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 64 | 32 | 998 | 336 | -102.39023 | 60.763 | 298.15 | 0.338 | 9.547 | -2.847 |
I.G.A.Y.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 71 | 37 | 3,306 | 1,581 | -114.93643 | 8.48 | 298.15 | 0.545 | 12.773 | -3.808 |
MeV.I.F.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 45 | 4,384 | 1,088 | -134.08052 | 24.543 | 298.15 | 0.547 | 13.558 | -4.042 |
W.Y.F.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 105 | 57 | 4,328 | 2,835 | -164.93205 | 14.182 | 298.15 | 0.907 | 11.853 | -3.534 |
I.G.I.T.F | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 38 | 4,396 | 1,734 | -117.93203 | 27.371 | 298.15 | 0.639 | 12.803 | -3.817 |
L.Mey.I.A.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 83 | 40 | 8,861 | 4,825 | -124.35688 | 6.121 | 298.15 | 1.023 | 14.923 | -4.449 |
P.Q.W.W.MeS | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CO | 5 | 93 | 51 | 1,013 | 666 | -150.62697 | 21.205 | 298.15 | 1.244 | 9.432 | -2.812 |
Mei.V.P.Met.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 85 | 38 | 3,809 | 207 | -121.04172 | 71.825 | 298.15 | 0.222 | 13.514 | -4.029 |
I.W.G.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 42 | 5,224 | 3,026 | -127.94144 | 30.88 | 298.15 | 0.352 | 13.962 | -4.163 |
V.Y.V.A.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 84 | 43 | 3,540 | 1,528 | -130.5787 | 8.513 | 298.15 | 0.622 | 13.573 | -4.047 |
MeV.L.MeV.F.N | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 91 | 43 | 7,369 | 1,155 | -133.03303 | 52.423 | 298.15 | 0.567 | 14.294 | -4.262 |
L.MeQ.C.Y.Q | CC(C)C[C@@H]1NC(=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)N(C)C1=O | 5 | 88 | 45 | 1,083 | 411 | -140.52084 | 51.357 | 298.15 | 0.553 | 9.65 | -2.877 |
c.S.n.C.f | NC(=O)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 37 | 1,527 | 1,343 | -115.08651 | 8.676 | 298.15 | 1.301 | 10.595 | -3.159 |
t.MeA.C.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 74 | 37 | 2,606 | 1,004 | -114.85008 | 21.136 | 298.15 | 0.445 | 11.694 | -3.487 |
Y.G.W.MeT.Mey | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 93 | 51 | 2,401 | 1,038 | -150.9462 | 36.112 | 298.15 | 0.623 | 11.334 | -3.379 |
I.I.I.N.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 78 | 36 | 2,764 | 980 | -114.97256 | 37.113 | 298.15 | 0.32 | 12.41 | -3.7 |
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