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.S.Y.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 43 | 939 | 743 | -132.45342 | 13.153 | 298.15 | 1.07 | 9.797 | -2.921 |
V.Mel.V.MeG.MeV | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 83 | 36 | 5,897 | 1,028 | -114.81433 | 24.189 | 298.15 | 0.587 | 14.891 | -4.44 |
MeA.MeL.S.P.W | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 84 | 42 | 2,656 | 575 | -127.83193 | 17.787 | 298.15 | 0.379 | 14.017 | -4.179 |
G.t.MeL.MeI.MeQ | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 5 | 85 | 39 | 7,488 | 1,882 | -125.36571 | 58.496 | 298.15 | 0.378 | 12.823 | -3.823 |
A.V.W.a.l | CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 79 | 39 | 1,959 | 733 | -118.44928 | 47.209 | 298.15 | 0.402 | 12.441 | -3.709 |
I.P.V.W.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 90 | 45 | 2,792 | 983 | -136.59563 | 47.389 | 298.15 | 0.46 | 11.315 | -3.374 |
Mec.W.T.A.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 81 | 41 | 3,358 | 752 | -125.75417 | 42.77 | 298.15 | 0.591 | 13.134 | -3.916 |
V.P.P.Mec.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 35 | 2,183 | 435 | -110.60796 | 13 | 298.15 | 0.523 | 12.446 | -3.711 |
G.T.L.T.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 68 | 33 | 1,336 | 430 | -108.01302 | 52.837 | 298.15 | 0.299 | 10.895 | -3.248 |
I.MeL.V.N.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 85 | 39 | 3,868 | 616 | -123.46634 | 27.387 | 298.15 | 0.41 | 13.204 | -3.937 |
L.Q.F.T.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 42 | 1,061 | 365 | -129.75702 | 36.517 | 298.15 | 0.416 | 10.669 | -3.181 |
Mey.A.P.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 69 | 36 | 1,397 | 310 | -111.4989 | 45.968 | 298.15 | 0.35 | 10.499 | -3.13 |
q.Q.S.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 69 | 36 | 666 | 408 | -115.02972 | 17.601 | 298.15 | 0.765 | 8.196 | -2.444 |
S.L.MeS.Mey.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 90 | 43 | 4,760 | 944 | -135.57472 | 14.041 | 298.15 | 0.393 | 14.567 | -4.343 |
Y.P.Q.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 47 | 1,498 | 923 | -143.30032 | 13.234 | 298.15 | 0.878 | 10.823 | -3.227 |
Meq.T.I.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 44 | 4,007 | 1,460 | -137.09813 | 30.779 | 298.15 | 0.438 | 12.454 | -3.713 |
W.N.W.n.T | 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 | 749 | 502 | -151.80417 | 17.531 | 298.15 | 0.808 | 8.347 | -2.489 |
G.W.Y.V.MeN | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 85 | 46 | 1,215 | 655 | -137.57271 | 12.825 | 298.15 | 0.57 | 11.838 | -3.53 |
N.C.F.G.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 73 | 41 | 1,742 | 1,357 | -123.57264 | 4.499 | 298.15 | 0.999 | 11.692 | -3.486 |
L.A.C.P.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 65 | 32 | 1,431 | 616 | -101.29724 | 24.918 | 298.15 | 0.594 | 10.494 | -3.129 |
N.F.L.S.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 45 | 1,814 | 1,021 | -137.06045 | 11.998 | 298.15 | 0.489 | 11.7 | -3.488 |
L.Y.W.L.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 49 | 5,680 | 3,504 | -145.90247 | 32.989 | 298.15 | 0.756 | 12.532 | -3.737 |
G.C.W.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 85 | 46 | 2,443 | 1,847 | -134.81861 | 15.527 | 298.15 | 0.562 | 9.946 | -2.966 |
Q.F.Y.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 42 | 1,094 | 488 | -126.66566 | 27.82 | 298.15 | 0.204 | 9.534 | -2.842 |
S.V.i.t.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 79 | 36 | 3,484 | 1,150 | -116.61522 | 42.259 | 298.15 | 0.425 | 12.505 | -3.728 |
MeV.MeF.Mev.Q.F | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 98 | 48 | 4,318 | 713 | -144.7447 | 37.063 | 298.15 | 0.226 | 13.649 | -4.069 |
F.Y.I.V.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 44 | 3,954 | 2,290 | -132.91156 | 18.239 | 298.15 | 0.817 | 13.169 | -3.926 |
G.G.S.A.Y | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 56 | 31 | 862 | 519 | -96.67033 | 12.824 | 298.15 | 0.662 | 9.859 | -2.939 |
V.Q.Mes.i.A | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 76 | 36 | 1,415 | 217 | -115.87855 | 33.98 | 298.15 | 0.269 | 12.555 | -3.743 |
N.P.F.p.c | NC(=O)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 39 | 487 | 374 | -118.43289 | 22.743 | 298.15 | 0.908 | 7.36 | -2.194 |
S.c.T.Mel.MeG | CC(C)C[C@@H]1C(=O)N(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 68 | 33 | 3,411 | 1,213 | -107.18865 | 28.293 | 298.15 | 0.602 | 12.294 | -3.665 |
Y.A.T.Q.S | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 39 | 729 | 405 | -123.07445 | 34.043 | 298.15 | 0.516 | 8.446 | -2.518 |
V.Q.C.W.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 44 | 1,079 | 534 | -134.68428 | 24.948 | 298.15 | 0.798 | 9.794 | -2.92 |
L.S.L.S.P | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 74 | 35 | 1,733 | 884 | -112.43008 | 55.986 | 298.15 | 0.43 | 11.292 | -3.367 |
c.c.MeY.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 84 | 41 | 5,249 | 2,997 | -127.60593 | 7.418 | 298.15 | 0.913 | 14.357 | -4.281 |
Y.Q.A.L.N | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 42 | 1,412 | 515 | -130.93991 | 17.864 | 298.15 | 0.511 | 12.357 | -3.684 |
L.t.t.N.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)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 | 75 | 37 | 2,254 | 900 | -120.84599 | 48.313 | 298.15 | 0.44 | 11.462 | -3.417 |
F.Y.W.F.y | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 106 | 60 | 2,862 | 2,043 | -170.32075 | 8.978 | 298.15 | 1.041 | 12.408 | -3.699 |
P.L.P.Mei.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 85 | 38 | 5,107 | 326 | -119.12849 | 40.44 | 298.15 | 0.523 | 14.161 | -4.222 |
L.S.C.V.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 38 | 2,807 | 1,212 | -118.01105 | 40.714 | 298.15 | 0.467 | 12.218 | -3.643 |
W.I.G.Q.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 87 | 46 | 1,210 | 690 | -136.6612 | 26.89 | 298.15 | 0.503 | 10.031 | -2.991 |
Meq.Men.F.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 78 | 41 | 992 | 321 | -127.75701 | 66.028 | 298.15 | 0.398 | 9.848 | -2.936 |
P.G.Q.Y.P | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 39 | 629 | 463 | -119.25795 | 21.278 | 298.15 | 1.053 | 7.98 | -2.379 |
V.C.I.Q.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 36 | 1,118 | 359 | -115.95547 | 28.805 | 298.15 | 0.481 | 11.51 | -3.432 |
T.N.Y.I.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]([C@@H](C)CC)NC1=O | 5 | 87 | 43 | 2,455 | 951 | -134.84121 | 37.104 | 298.15 | 0.582 | 12.478 | -3.72 |
I.L.A.V.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 88 | 42 | 4,397 | 2,149 | -127.94444 | 23.239 | 298.15 | 0.365 | 13.79 | -4.112 |
P.MeF.t.w.A | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 85 | 45 | 1,627 | 757 | -133.22152 | 36.368 | 298.15 | 0.492 | 11.032 | -3.289 |
Q.q.N.Q.q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 82 | 44 | 137 | 136 | -140.98094 | 51.681 | 298.15 | 0.869 | 4.225 | -1.26 |
A.V.Q.q.q | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 39 | 884 | 244 | -124.8097 | 43.114 | 298.15 | 0.645 | 10.379 | -3.095 |
W.W.N.W.P | NC(=O)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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 57 | 466 | 464 | -162.86555 | 14.872 | 298.15 | 1.228 | 7.902 | -2.356 |
Y.T.T.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 39 | 1,417 | 306 | -123.81406 | 46.123 | 298.15 | 0.474 | 10.121 | -3.018 |
P.P.MeY.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 82 | 41 | 3,880 | 1,166 | -125.50477 | 9.443 | 298.15 | 0.869 | 13.974 | -4.166 |
L.Y.Mec.P.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 41 | 4,602 | 1,940 | -125.50557 | 13.663 | 298.15 | 1.032 | 14.609 | -4.356 |
Mef.Mef.G.W.P | CN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]1Cc1ccccc1 | 5 | 91 | 49 | 1,308 | 227 | -140.87504 | 17.8 | 298.15 | 0.693 | 12.632 | -3.766 |
Mew.MeG.I.V.P | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 42 | 4,006 | 438 | -126.93453 | 32.369 | 298.15 | 0.518 | 14.27 | -4.255 |
W.T.F.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 48 | 3,934 | 1,916 | -143.73337 | 63.508 | 298.15 | 0.299 | 12.844 | -3.829 |
P.A.Y.MeA.C | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 69 | 36 | 419 | 68 | -110.68176 | 35.985 | 298.15 | 0.34 | 9.64 | -2.874 |
G.L.c.a.c | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H](C)NC(=O)[C@@H](CS)NC1=O | 5 | 58 | 29 | 1,785 | 1,038 | -92.80237 | 13.461 | 298.15 | 0.846 | 10.949 | -3.264 |
A.A.Q.W.T | 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](CCC(N)=O)NC1=O | 5 | 75 | 40 | 1,704 | 945 | -122.6754 | 26.797 | 298.15 | 0.637 | 10.6 | -3.16 |
W.W.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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 97 | 55 | 2,289 | 1,654 | -161.10396 | 9.444 | 298.15 | 1.041 | 11.738 | -3.5 |
C.Q.Mey.P.F | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 86 | 46 | 2,015 | 1,262 | -138.40034 | 4.125 | 298.15 | 0.814 | 11.817 | -3.523 |
S.T.P.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 35 | 1,148 | 237 | -112.43518 | 45.007 | 298.15 | 0.376 | 10.759 | -3.208 |
L.I.MeF.y.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 103 | 52 | 5,965 | 2,743 | -154.96422 | 11.372 | 298.15 | 0.688 | 15.514 | -4.625 |
W.W.A.Y.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 49 | 1,814 | 1,371 | -141.03915 | 16.847 | 298.15 | 1.216 | 11.173 | -3.331 |
V.W.A.Mel.A | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 5 | 82 | 40 | 3,505 | 911 | -121.61524 | 33.512 | 298.15 | 0.492 | 13.85 | -4.129 |
C.Y.Q.MeV.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 84 | 42 | 2,086 | 1,150 | -130.85494 | 37.803 | 298.15 | 0.362 | 11.715 | -3.493 |
V.C.T.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 33 | 3,180 | 1,010 | -106.29327 | 20.111 | 298.15 | 0.539 | 12.257 | -3.654 |
I.Y.a.MeW.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 98 | 52 | 3,321 | 1,268 | -153.21215 | 30.031 | 298.15 | 0.444 | 12.648 | -3.771 |
W.s.N.Y.C | NC(=O)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 46 | 1,454 | 1,325 | -138.54804 | 7.546 | 298.15 | 1.2 | 10.535 | -3.141 |
S.W.Y.I.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 92 | 49 | 1,959 | 982 | -147.97093 | 34.255 | 298.15 | 0.404 | 10.482 | -3.125 |
T.C.I.Mec.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 72 | 35 | 2,407 | 1,072 | -113.6002 | 29.988 | 298.15 | 0.472 | 11.621 | -3.465 |
S.MeL.i.F.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 43 | 1,807 | 408 | -133.93366 | 52.1 | 298.15 | 0.35 | 12.917 | -3.851 |
G.F.A.A.p | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 61 | 32 | 422 | 147 | -97.02786 | 53.902 | 298.15 | 0.501 | 8.535 | -2.545 |
C.W.V.G.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1C | 5 | 80 | 40 | 2,033 | 654 | -121.68857 | 17.029 | 298.15 | 0.552 | 11.593 | -3.456 |
Y.S.V.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 44 | 1,393 | 558 | -133.73031 | 30.819 | 298.15 | 0.395 | 12.726 | -3.794 |
N.MeQ.L.P.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 40 | 2,932 | 868 | -127.69669 | 32.463 | 298.15 | 0.746 | 12.205 | -3.639 |
T.N.I.S.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 81 | 41 | 1,273 | 305 | -128.49786 | 31.689 | 298.15 | 0.473 | 11.386 | -3.395 |
W.V.n.MeG.Men | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CN(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 81 | 43 | 2,216 | 760 | -131.43512 | 51.43 | 298.15 | 0.648 | 11.097 | -3.309 |
T.A.G.L.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 71 | 36 | 3,534 | 1,099 | -112.5108 | 5.816 | 298.15 | 0.923 | 14.249 | -4.248 |
C.G.T.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 56 | 29 | 1,442 | 565 | -94.525 | 14.859 | 298.15 | 0.648 | 9.826 | -2.93 |
MeI.P.MeS.A.MeS | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 74 | 35 | 3,122 | 562 | -112.41535 | 42.008 | 298.15 | 0.295 | 13.155 | -3.922 |
A.G.MeN.G.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC1=O | 5 | 65 | 36 | 817 | 434 | -109.10378 | 16.231 | 298.15 | 0.493 | 9.629 | -2.871 |
t.i.C.T.G | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 65 | 32 | 1,678 | 586 | -104.02605 | 25.571 | 298.15 | 0.596 | 10.925 | -3.257 |
V.V.Mes.S.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 81 | 41 | 1,560 | 461 | -126.5764 | 53.063 | 298.15 | 0.4 | 11.323 | -3.376 |
Q.A.T.C.P | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 66 | 34 | 944 | 453 | -108.61411 | 20.789 | 298.15 | 0.799 | 10.164 | -3.03 |
P.N.N.C.MeQ | CN1C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CCC(N)=O | 5 | 73 | 39 | 654 | 376 | -123.87134 | 31.355 | 298.15 | 0.855 | 7.352 | -2.192 |
W.I.Men.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 86 | 43 | 5,715 | 3,524 | -131.26825 | 28.758 | 298.15 | 0.575 | 13.289 | -3.962 |
F.C.G.MeI.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 5 | 77 | 39 | 1,074 | 187 | -120.44511 | 28.339 | 298.15 | 0.635 | 12.005 | -3.579 |
F.N.F.N.C | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 44 | 955 | 660 | -132.32841 | 12.356 | 298.15 | 0.946 | 10.077 | -3.004 |
W.V.l.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 44 | 4,259 | 1,853 | -135.18211 | 89.051 | 298.15 | 0.084 | 14.349 | -4.278 |
T.C.MeT.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 40 | 2,195 | 653 | -125.24999 | 57.232 | 298.15 | 0.479 | 12.013 | -3.582 |
Y.Y.Y.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 98 | 51 | 3,991 | 2,291 | -152.71108 | 27.481 | 298.15 | 0.722 | 11.864 | -3.537 |
C.MeG.f.P.C | CN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C1=O | 5 | 66 | 35 | 2,999 | 1,738 | -106.6825 | 6.42 | 298.15 | 1.036 | 12.48 | -3.721 |
P.P.MeA.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 35 | 2,001 | 118 | -109.63014 | 36.924 | 298.15 | 0.494 | 13.21 | -3.939 |
Met.f.MeG.A.Meq | C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 77 | 39 | 2,022 | 383 | -121.26339 | 36.999 | 298.15 | 0.171 | 11.984 | -3.573 |
Q.A.MeV.L.a | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC1=O | 5 | 75 | 35 | 2,161 | 396 | -111.81529 | 53.011 | 298.15 | 0.334 | 12.265 | -3.657 |
A.G.Q.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 70 | 35 | 421 | 58 | -111.97492 | 47.431 | 298.15 | 0.299 | 9.032 | -2.693 |
C.A.L.Y.MeN | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 40 | 4,483 | 1,597 | -124.52226 | 17.926 | 298.15 | 0.492 | 13.469 | -4.016 |
G.Y.P.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 44 | 1,944 | 1,368 | -132.895 | 4.252 | 298.15 | 1.153 | 12.321 | -3.674 |
G.a.Q.a.S | C[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 55 | 29 | 721 | 331 | -93.70795 | 45.267 | 298.15 | 0.596 | 7.937 | -2.366 |
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