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.MeT.F.MeA.P | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 5 | 75 | 38 | 2,955 | 746 | -117.00239 | 19.594 | 298.15 | 0.682 | 13.329 | -3.974 |
l.W.S.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 93 | 47 | 6,326 | 4,112 | -140.56386 | 29.076 | 298.15 | 0.791 | 13.856 | -4.131 |
A.l.MeN.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 42 | 4,186 | 1,238 | -130.77873 | 20.775 | 298.15 | 0.544 | 14.824 | -4.42 |
T.W.W.G.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 48 | 407 | 283 | -142.14201 | 11.648 | 298.15 | 0.865 | 9.355 | -2.789 |
F.Y.C.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 46 | 823 | 541 | -139.57321 | 5.936 | 298.15 | 0.745 | 10.862 | -3.239 |
G.T.S.N.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 60 | 32 | 732 | 405 | -105.00367 | 57.198 | 298.15 | 0.77 | 8.055 | -2.402 |
N.Q.W.C.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 73 | 41 | 271 | 269 | -125.18432 | 21.379 | 298.15 | 0.876 | 6.001 | -1.789 |
T.I.G.N.A | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 64 | 32 | 1,027 | 395 | -103.20747 | 24.417 | 298.15 | 0.435 | 10.806 | -3.222 |
C.Q.W.f.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 54 | 487 | 407 | -156.20858 | 10.839 | 298.15 | 0.697 | 8.127 | -2.423 |
y.S.S.W.p | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 5 | 81 | 45 | 803 | 666 | -135.03305 | 7.672 | 298.15 | 0.98 | 9.763 | -2.911 |
G.y.MeW.Mey.C | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 90 | 50 | 3,042 | 1,787 | -146.95132 | 16.255 | 298.15 | 1.131 | 12.639 | -3.768 |
s.s.A.A.G | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)CNC1=O | 5 | 49 | 26 | 483 | 238 | -84.93824 | 48.606 | 298.15 | 0.586 | 7.762 | -2.314 |
y.F.s.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 44 | 3,572 | 2,249 | -134.63098 | 12.574 | 298.15 | 0.776 | 13.581 | -4.049 |
P.V.T.F.S | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 38 | 802 | 298 | -117.82247 | 53.267 | 298.15 | 0.354 | 9.953 | -2.968 |
F.N.P.N.C | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 73 | 40 | 678 | 507 | -122.7656 | 30.945 | 298.15 | 0.958 | 6.918 | -2.063 |
L.W.P.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 90 | 44 | 3,503 | 1,115 | -132.2595 | 24.476 | 298.15 | 0.712 | 13.206 | -3.937 |
G.L.q.F.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 84 | 44 | 2,444 | 1,432 | -132.9992 | 10.762 | 298.15 | 0.617 | 12.343 | -3.68 |
A.T.A.W.MeV | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 77 | 39 | 2,277 | 439 | -119.34619 | 20.207 | 298.15 | 0.595 | 13.367 | -3.985 |
I.N.C.Mes.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 36 | 1,454 | 533 | -114.94324 | 21.388 | 298.15 | 0.707 | 11.161 | -3.328 |
S.L.I.V.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 37 | 7,062 | 3,116 | -118.87716 | 27.083 | 298.15 | 0.418 | 14.169 | -4.224 |
N.A.Q.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 70 | 35 | 1,554 | 379 | -111.97513 | 67.742 | 298.15 | 0.234 | 10.284 | -3.066 |
N.MeV.Mec.MeQ.c | CC(C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 78 | 39 | 2,403 | 929 | -124.79815 | 31.686 | 298.15 | 0.222 | 11.288 | -3.365 |
V.L.W.S.Mef | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 47 | 3,031 | 1,448 | -140.56674 | 7.32 | 298.15 | 0.241 | 12.468 | -3.717 |
C.I.T.P.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 35 | 2,593 | 1,016 | -110.61079 | 15.199 | 298.15 | 0.846 | 11.337 | -3.38 |
F.Mev.MeG.Y.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 44 | 7,535 | 2,304 | -132.83229 | 15.34 | 298.15 | 0.671 | 14.678 | -4.376 |
Mei.F.Mei.C.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 91 | 42 | 5,740 | 2,095 | -129.78155 | 35.827 | 298.15 | 0.37 | 13.797 | -4.114 |
G.W.C.A.Q | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 69 | 38 | 690 | 554 | -115.51887 | 10.997 | 298.15 | 0.916 | 9.639 | -2.874 |
Y.Q.V.P.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 42 | 899 | 320 | -130.67129 | 57.157 | 298.15 | 0.502 | 9.483 | -2.827 |
q.P.C.Men.P | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 5 | 73 | 38 | 1,012 | 718 | -119.5362 | 18.209 | 298.15 | 1.072 | 9.159 | -2.731 |
Mei.I.V.V.Men | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 90 | 40 | 4,206 | 446 | -127.64056 | 57.707 | 298.15 | 0.421 | 14.166 | -4.224 |
C.P.N.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 56 | 30 | 526 | 276 | -95.04285 | 23.744 | 298.15 | 0.716 | 7.439 | -2.218 |
N.q.Met.N.G | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 69 | 37 | 696 | 324 | -119.37135 | 36.25 | 298.15 | 0.503 | 8.069 | -2.406 |
W.V.MeN.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 42 | 2,313 | 796 | -128.1086 | 27.473 | 298.15 | 0.562 | 12.887 | -3.842 |
W.W.I.MeG.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)CN(C)C1=O | 5 | 93 | 48 | 4,591 | 2,462 | -141.07555 | 22.266 | 298.15 | 0.473 | 12.189 | -3.634 |
V.P.Mei.S.MeL | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 85 | 38 | 5,092 | 736 | -121.03649 | 28.037 | 298.15 | 0.347 | 14.129 | -4.212 |
L.MeN.W.A.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 86 | 43 | 2,746 | 721 | -131.27668 | 25.739 | 298.15 | 0.268 | 13.348 | -3.98 |
T.Y.Mew.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)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 | 91 | 47 | 3,156 | 1,452 | -141.47816 | 43.791 | 298.15 | 0.987 | 11.337 | -3.38 |
Y.G.I.F.P | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 42 | 2,387 | 1,137 | -125.48896 | 12.298 | 298.15 | 0.715 | 11.8 | -3.518 |
S.W.G.MeN.F | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 5 | 79 | 44 | 435 | 227 | -131.2282 | 17.79 | 298.15 | 0.627 | 9.09 | -2.71 |
Mel.Y.P.Y.f | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 98 | 51 | 4,206 | 1,661 | -150.78823 | 13.827 | 298.15 | 0.618 | 13.462 | -4.014 |
I.MeS.q.s.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 5 | 75 | 37 | 2,398 | 684 | -120.83904 | 14.006 | 298.15 | 0.667 | 12.28 | -3.661 |
MeS.V.Y.W.Mef | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 98 | 52 | 3,551 | 1,519 | -153.19495 | 35.574 | 298.15 | 0.736 | 12.804 | -3.818 |
I.Y.W.Mes.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 98 | 52 | 3,258 | 1,813 | -153.19513 | 34.494 | 298.15 | 0.707 | 12.491 | -3.724 |
l.c.Q.n.A | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 5 | 71 | 36 | 922 | 344 | -115.22721 | 33.471 | 298.15 | 0.653 | 10.674 | -3.182 |
Mei.S.T.MeV.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 80 | 37 | 3,910 | 847 | -118.75849 | 29.909 | 298.15 | 0.58 | 13.944 | -4.157 |
W.S.Y.Y.P | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 5 | 91 | 51 | 2,425 | 2,013 | -149.92941 | 3.531 | 298.15 | 1.272 | 12.282 | -3.662 |
L.C.Q.F.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 81 | 41 | 2,744 | 1,740 | -127.67737 | 14.342 | 298.15 | 0.605 | 11.834 | -3.528 |
S.A.Y.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 36 | 2,258 | 1,155 | -112.50923 | 19.237 | 298.15 | 0.485 | 12.668 | -3.777 |
F.Meq.I.S.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 90 | 45 | 1,366 | 478 | -140.42811 | 53.494 | 298.15 | 0.382 | 11.151 | -3.325 |
MeI.P.q.MeN.S | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 81 | 40 | 1,616 | 591 | -127.68547 | 40.853 | 298.15 | 0.361 | 10.637 | -3.171 |
T.MeA.n.i.L | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 79 | 37 | 4,697 | 1,254 | -119.04171 | 23.927 | 298.15 | 0.527 | 13.995 | -4.173 |
Meq.W.Q.S.Meq | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 92 | 49 | 1,176 | 436 | -151.49844 | 30.134 | 298.15 | 0.587 | 8.715 | -2.598 |
T.MeG.L.G.N | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 64 | 32 | 1,031 | 302 | -103.21068 | 49.632 | 298.15 | 0.322 | 10.667 | -3.18 |
F.Y.T.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 45 | 3,976 | 1,576 | -136.90286 | 15.378 | 298.15 | 0.843 | 13.087 | -3.902 |
S.F.N.G.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 5 | 59 | 33 | 200 | 154 | -102.25793 | 29.9 | 298.15 | 0.811 | 6.494 | -1.936 |
I.C.Q.C.V | 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)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 36 | 2,227 | 844 | -115.136 | 21.966 | 298.15 | 0.565 | 11.045 | -3.293 |
n.a.a.n.S | C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 59 | 32 | 449 | 251 | -103.37009 | 52.76 | 298.15 | 0.655 | 7.83 | -2.335 |
N.MeV.W.P.S | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 82 | 43 | 1,216 | 404 | -131.16161 | 38.89 | 298.15 | 0.584 | 10.38 | -3.095 |
V.V.N.V.S | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 35 | 1,804 | 656 | -112.70813 | 40.758 | 298.15 | 0.717 | 10.413 | -3.105 |
V.T.W.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 41 | 4,103 | 1,047 | -125.67993 | 8.515 | 298.15 | 0.494 | 13.302 | -3.966 |
Y.F.Q.F.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 99 | 55 | 1,582 | 1,000 | -160.51861 | 7.262 | 298.15 | 0.595 | 11.335 | -3.38 |
S.A.V.F.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 79 | 38 | 1,470 | 266 | -117.93307 | 81.524 | 298.15 | 0.18 | 11.941 | -3.56 |
F.MeY.A.Y.S | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 47 | 2,678 | 1,140 | -140.03031 | 17.521 | 298.15 | 0.807 | 12.452 | -3.713 |
P.G.C.Mel.Y | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CS)C(=O)N1C | 5 | 75 | 38 | 3,320 | 1,215 | -117.01643 | 13.804 | 298.15 | 0.764 | 12.543 | -3.74 |
Mev.Mes.G.T.F | CC(C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 74 | 37 | 2,006 | 420 | -115.6606 | 34.647 | 298.15 | 0.54 | 12.009 | -3.581 |
T.L.I.V.P | 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]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 37 | 2,222 | 379 | -117.87625 | 55.119 | 298.15 | 0.244 | 13.589 | -4.052 |
V.A.L.N.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 32 | 1,655 | 459 | -102.31106 | 46.642 | 298.15 | 0.291 | 10.585 | -3.156 |
V.T.P.S.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 34 | 822 | 192 | -110.17214 | 53.103 | 298.15 | 0.555 | 9.065 | -2.703 |
G.MeS.L.Q.V | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 35 | 2,954 | 1,304 | -112.70621 | 38.725 | 298.15 | 0.582 | 12.124 | -3.615 |
S.y.Q.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 41 | 1,424 | 730 | -128.59103 | 17.469 | 298.15 | 0.564 | 9.929 | -2.96 |
G.MeT.A.MeI.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 73 | 35 | 1,681 | 366 | -112.70674 | 70.129 | 298.15 | 0.364 | 11.742 | -3.501 |
F.L.MeT.N.I | CC[C@H](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)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 43 | 4,063 | 1,474 | -133.93037 | 20.105 | 298.15 | 0.506 | 14.268 | -4.254 |
V.G.F.Mev.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 72 | 35 | 3,119 | 531 | -107.53431 | 23.33 | 298.15 | 0.484 | 12.917 | -3.851 |
S.T.T.Q.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 39 | 715 | 185 | -127.34297 | 23.487 | 298.15 | 0.264 | 9.907 | -2.954 |
A.Mef.Q.Mev.MeC | CC(C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 83 | 41 | 5,421 | 1,782 | -126.77441 | 22.279 | 298.15 | 0.543 | 14.235 | -4.244 |
L.A.T.C.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 70 | 33 | 2,898 | 943 | -106.2953 | 18.543 | 298.15 | 0.542 | 12.386 | -3.693 |
T.N.Y.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 87 | 48 | 629 | 331 | -145.70817 | 27.992 | 298.15 | 0.485 | 8.727 | -2.602 |
A.A.P.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 70 | 34 | 725 | 233 | -107.63323 | 48.386 | 298.15 | 0.337 | 10.832 | -3.23 |
F.Mec.C.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 41 | 2,417 | 1,339 | -126.85694 | 14.17 | 298.15 | 0.45 | 11.769 | -3.509 |
G.G.W.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 5 | 69 | 38 | 574 | 410 | -116.33721 | 15.693 | 298.15 | 0.867 | 8.766 | -2.613 |
I.A.Y.L.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 79 | 38 | 3,535 | 1,712 | -117.94593 | 34.518 | 298.15 | 0.576 | 12.265 | -3.657 |
N.C.Q.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 34 | 427 | 197 | -108.88546 | 26.541 | 298.15 | 0.673 | 9.256 | -2.76 |
MeA.A.Y.Y.W | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 49 | 2,027 | 981 | -143.70989 | 21.184 | 298.15 | 0.736 | 12.717 | -3.791 |
G.MeN.Q.G.t | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC1=O | 5 | 62 | 33 | 495 | 189 | -106.53747 | 66.542 | 298.15 | 0.639 | 7.315 | -2.181 |
S.MeS.y.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 5 | 73 | 39 | 653 | 338 | -123.07108 | 41.824 | 298.15 | 0.464 | 7.86 | -2.344 |
W.Men.S.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 44 | 1,701 | 270 | -135.3387 | 55.962 | 298.15 | 0.633 | 12.144 | -3.621 |
MeF.F.MeF.a.Mey | C[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 100 | 53 | 4,868 | 1,105 | -153.10633 | 22.756 | 298.15 | 0.395 | 14.433 | -4.303 |
S.MeY.c.G.Y | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 74 | 41 | 1,461 | 858 | -125.21692 | 8.693 | 298.15 | 0.83 | 11.468 | -3.419 |
C.T.S.Mei.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 78 | 39 | 2,858 | 1,376 | -122.07667 | 16.094 | 298.15 | 0.598 | 12.251 | -3.653 |
Q.q.P.N.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 76 | 40 | 345 | 345 | -125.95406 | 36.132 | 298.15 | 1.3 | 6.379 | -1.902 |
MeS.Men.Men.V.Q | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 41 | 2,173 | 271 | -132.0371 | 31.466 | 298.15 | 0.339 | 12.186 | -3.633 |
MeS.Y.F.C.MeG | CN1CC(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C1=O | 5 | 76 | 41 | 4,781 | 2,484 | -124.30711 | 11.782 | 298.15 | 1.018 | 13.97 | -4.165 |
N.Q.i.S.MeW | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 5 | 88 | 46 | 1,325 | 539 | -141.83776 | 36.802 | 298.15 | 0.478 | 10.196 | -3.04 |
L.W.MeN.V.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 45 | 3,313 | 1,047 | -138.51217 | 33.051 | 298.15 | 0.36 | 12.882 | -3.841 |
C.I.Q.C.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 69 | 35 | 793 | 468 | -112.86611 | 24.44 | 298.15 | 0.577 | 9.097 | -2.712 |
L.W.G.T.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 40 | 1,234 | 514 | -121.50279 | 31.132 | 298.15 | 0.856 | 11.216 | -3.344 |
N.C.MeI.Y.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 85 | 44 | 2,452 | 1,127 | -137.35019 | 38.3 | 298.15 | 0.648 | 10.898 | -3.249 |
C.W.Mef.V.Met | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 91 | 47 | 4,894 | 1,839 | -140.64743 | 34.949 | 298.15 | 0.659 | 12.868 | -3.837 |
V.MeY.n.G.MeF | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 84 | 44 | 3,281 | 605 | -132.99521 | 36.799 | 298.15 | 0.543 | 12.629 | -3.765 |
V.A.S.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 73 | 35 | 1,570 | 532 | -112.70701 | 59.068 | 298.15 | 0.239 | 11.529 | -3.437 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.