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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeA.W.MeA.P.W | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 88 | 47 | 2,615 | 895 | -136.89679 | 18.894 | 298.15 | 0.701 | 13.08 | -3.9 |
S.n.V.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 38 | 1,098 | 370 | -122.37399 | 59.69 | 298.15 | 0.193 | 10.396 | -3.1 |
F.i.V.V.MeL | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 42 | 7,963 | 3,280 | -129.70414 | 37.463 | 298.15 | 0.485 | 14.129 | -4.213 |
A.A.A.S.P | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 55 | 28 | 371 | 96 | -89.36708 | 37.704 | 298.15 | 0.216 | 8.511 | -2.538 |
V.L.MeW.N.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 87 | 44 | 3,809 | 1,416 | -135.33889 | 29.287 | 298.15 | 0.491 | 12.834 | -3.826 |
a.N.Y.Meq.Mew | C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 92 | 50 | 1,881 | 945 | -150.3996 | 40.723 | 298.15 | 0.576 | 10.26 | -3.059 |
T.MeT.y.F.y | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 93 | 50 | 3,777 | 1,898 | -150.43697 | 21.602 | 298.15 | 0.665 | 12.493 | -3.725 |
P.F.N.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 45 | 1,019 | 525 | -136.05743 | 40.106 | 298.15 | 0.797 | 8.849 | -2.638 |
F.L.C.C.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 81 | 42 | 4,649 | 3,422 | -125.7456 | 3.158 | 298.15 | 1.092 | 13.72 | -4.091 |
t.MeV.T.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 41 | 2,112 | 568 | -128.33763 | 44.445 | 298.15 | 0.443 | 12.727 | -3.795 |
F.s.I.s.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 5 | 81 | 42 | 2,552 | 1,479 | -127.38443 | 14.37 | 298.15 | 0.664 | 11.92 | -3.554 |
MeL.N.S.V.C | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 74 | 36 | 4,162 | 1,519 | -115.952 | 16.147 | 298.15 | 0.774 | 13.775 | -4.107 |
W.P.S.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 46 | 1,431 | 746 | -136.38937 | 9.711 | 298.15 | 0.67 | 11.968 | -3.568 |
L.Y.A.V.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 40 | 3,827 | 1,998 | -124.44268 | 32.721 | 298.15 | 0.623 | 12.473 | -3.719 |
C.A.I.Y.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 71 | 36 | 3,969 | 1,502 | -111.69141 | 19.859 | 298.15 | 0.917 | 13.93 | -4.153 |
A.N.F.y.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 42 | 2,336 | 1,514 | -126.74236 | 8.887 | 298.15 | 1.01 | 11.746 | -3.502 |
I.MeV.Y.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC1=O | 5 | 88 | 41 | 5,088 | 1,779 | -127.4428 | 16.23 | 298.15 | 0.597 | 13.861 | -4.133 |
L.S.I.N.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 37 | 2,277 | 1,105 | -119.93921 | 32.136 | 298.15 | 0.399 | 11.75 | -3.503 |
n.G.Y.C.G | NC(=O)C[C@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 60 | 34 | 1,294 | 1,135 | -105.51443 | 11.342 | 298.15 | 0.973 | 8.951 | -2.669 |
w.MeG.Mec.Met.Mec | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 79 | 41 | 3,607 | 822 | -125.83311 | 22.887 | 298.15 | 0.49 | 13.779 | -4.108 |
Q.C.G.Mes.C | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]1CO | 5 | 60 | 32 | 896 | 583 | -103.3642 | 24.992 | 298.15 | 1.051 | 8.461 | -2.523 |
C.Y.Y.MeT.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 90 | 49 | 1,565 | 809 | -146.44729 | 15.206 | 298.15 | 0.807 | 12.186 | -3.633 |
p.C.F.Mew.p | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 86 | 46 | 2,623 | 1,381 | -134.55373 | 12.746 | 298.15 | 1.277 | 11.93 | -3.557 |
F.I.G.Y.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 81 | 42 | 2,094 | 712 | -125.48868 | 9.464 | 298.15 | 0.865 | 12.15 | -3.623 |
Met.l.N.V.C | CC(C)C[C@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 37 | 2,133 | 523 | -119.12722 | 46.406 | 298.15 | 0.744 | 10.764 | -3.209 |
l.S.Mey.Y.V | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 91 | 46 | 1,543 | 737 | -140.97998 | 67.237 | 298.15 | 0.32 | 10.798 | -3.219 |
T.T.Q.V.w | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=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 | 44 | 1,246 | 651 | -136.24474 | 63.067 | 298.15 | 0.334 | 10.762 | -3.209 |
Men.W.N.MeV.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 93 | 47 | 5,436 | 1,609 | -144.10205 | 38.601 | 298.15 | 0.702 | 13.103 | -3.907 |
MeS.C.MeA.MeS.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C1=O | 5 | 66 | 33 | 2,620 | 714 | -108.08085 | 6.136 | 298.15 | 0.545 | 12.992 | -3.874 |
P.F.n.W.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 48 | 861 | 698 | -142.15277 | 13.51 | 298.15 | 1.066 | 8.927 | -2.662 |
t.t.Q.t.W | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=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 | 83 | 44 | 1,544 | 695 | -137.14634 | 26.188 | 298.15 | 0.831 | 10.684 | -3.185 |
W.N.MeG.S.q | CN1CC(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C1=O | 5 | 76 | 42 | 866 | 574 | -129.17056 | 18.998 | 298.15 | 0.783 | 8.108 | -2.417 |
W.A.T.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 41 | 1,043 | 205 | -124.67112 | 14.785 | 298.15 | 0.365 | 12.347 | -3.681 |
A.G.C.MeQ.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 55 | 29 | 769 | 200 | -92.88746 | 70.011 | 298.15 | 0.755 | 7.602 | -2.266 |
T.P.T.C.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 64 | 33 | 751 | 341 | -107.07878 | 40.085 | 298.15 | 0.85 | 7.864 | -2.345 |
Y.W.C.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 52 | 3,913 | 2,968 | -153.28661 | 12.739 | 298.15 | 0.97 | 12.107 | -3.61 |
S.A.V.Mev.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 67 | 32 | 1,681 | 394 | -103.94185 | 45.523 | 298.15 | 0.495 | 11.204 | -3.341 |
L.G.Men.W.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC1=O | 5 | 84 | 44 | 1,865 | 952 | -134.60522 | 19.752 | 298.15 | 0.701 | 11.196 | -3.338 |
I.MeW.Q.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 85 | 44 | 2,659 | 1,415 | -135.41693 | 22.834 | 298.15 | 0.717 | 11.647 | -3.473 |
F.V.MeF.T.MeF | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 96 | 49 | 5,191 | 1,514 | -144.54399 | 17.763 | 298.15 | 0.432 | 14.312 | -4.267 |
I.Q.Mel.N.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 99 | 49 | 3,801 | 1,773 | -150.439 | 71.26 | 298.15 | 0.274 | 12.305 | -3.669 |
I.Mef.L.F.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 95 | 46 | 12,097 | 5,235 | -138.33584 | 8.427 | 298.15 | 0.948 | 15.408 | -4.594 |
MeN.V.L.F.N | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 43 | 2,605 | 546 | -133.19846 | 24.623 | 298.15 | 0.516 | 14.007 | -4.176 |
W.Mei.S.MeI.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 99 | 49 | 5,090 | 2,215 | -146.89496 | 37.769 | 298.15 | 0.421 | 13.163 | -3.924 |
W.F.V.A.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 84 | 45 | 1,416 | 436 | -133.49807 | 38.125 | 298.15 | 0.502 | 10.214 | -3.045 |
MeS.T.l.I.l | 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](CO)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 5 | 85 | 38 | 5,402 | 2,667 | -122.94848 | 45.351 | 298.15 | 0.393 | 13.305 | -3.967 |
MeW.MeF.MeF.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 113 | 59 | 3,306 | 999 | -170.34372 | 50.129 | 298.15 | 0.214 | 12.966 | -3.866 |
S.Mes.V.P.S | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 66 | 33 | 720 | 148 | -106.99773 | 54.343 | 298.15 | 0.489 | 8.593 | -2.562 |
G.MeT.MeW.MeL.C | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 84 | 42 | 4,030 | 990 | -128.91699 | 50.88 | 298.15 | 0.439 | 12.758 | -3.804 |
A.A.C.S.F | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 62 | 33 | 1,274 | 590 | -102.1777 | 30.076 | 298.15 | 0.722 | 10.05 | -2.996 |
MeV.A.Mef.Q.Mef | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 92 | 46 | 4,226 | 1,140 | -138.41743 | 35.366 | 298.15 | 0.293 | 13.915 | -4.149 |
S.I.V.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(C)C)NC1=O | 5 | 81 | 41 | 1,292 | 492 | -126.57287 | 44.935 | 298.15 | 0.353 | 10.687 | -3.186 |
F.T.L.P.W | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 91 | 47 | 2,204 | 872 | -139.55632 | 14.532 | 298.15 | 0.682 | 12.805 | -3.818 |
MeS.i.F.C.l | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 40 | 8,142 | 4,815 | -124.34391 | 19.633 | 298.15 | 0.662 | 13.513 | -4.029 |
MeA.Meq.T.i.A | 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)N(C)C(=O)[C@H](C)NC1=O | 5 | 76 | 36 | 4,741 | 898 | -115.8808 | 31.103 | 298.15 | 0.58 | 13.33 | -3.974 |
F.N.W.Meq.C | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 5 | 89 | 49 | 1,452 | 733 | -146.40475 | 15.517 | 298.15 | 0.762 | 10.114 | -3.015 |
A.N.F.C.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 37 | 463 | 191 | -113.10473 | 39.817 | 298.15 | 0.786 | 8.024 | -2.392 |
S.L.N.N.F | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 41 | 839 | 415 | -127.75925 | 35.874 | 298.15 | 0.541 | 9.088 | -2.71 |
MeY.V.f.F.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 102 | 51 | 7,135 | 3,171 | -150.88818 | 26.049 | 298.15 | 0.568 | 14.663 | -4.372 |
s.I.i.G.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 73 | 35 | 3,172 | 1,519 | -112.70548 | 25.296 | 298.15 | 0.87 | 11.944 | -3.561 |
Q.W.F.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 48 | 1,873 | 596 | -143.89811 | 42.823 | 298.15 | 0.559 | 11.479 | -3.422 |
n.F.W.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 98 | 53 | 3,033 | 1,704 | -155.62913 | 19.44 | 298.15 | 0.539 | 12.118 | -3.613 |
S.w.V.Y.f | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 50 | 3,248 | 2,276 | -146.86415 | 13.592 | 298.15 | 0.944 | 12.631 | -3.766 |
n.C.V.F.T | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 39 | 1,936 | 898 | -121.34567 | 25.904 | 298.15 | 0.922 | 11.721 | -3.495 |
W.Q.N.C.p | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 44 | 920 | 919 | -133.67562 | 7.924 | 298.15 | 1.234 | 9.174 | -2.735 |
Y.Y.T.p.T | 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)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 45 | 1,903 | 1,218 | -137.70495 | 16.761 | 298.15 | 0.797 | 11.597 | -3.458 |
I.T.N.A.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 68 | 34 | 2,568 | 969 | -109.62007 | 11.158 | 298.15 | 0.727 | 12.294 | -3.665 |
Q.V.V.q.Met | 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](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 40 | 946 | 170 | -128.71704 | 93.689 | 298.15 | 0.083 | 11.168 | -3.33 |
I.G.c.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC(=O)CNC1=O | 5 | 62 | 31 | 2,061 | 1,151 | -100.85264 | 12.473 | 298.15 | 0.658 | 11.433 | -3.409 |
Mel.G.N.C.w | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 78 | 41 | 1,507 | 786 | -125.01957 | 39.75 | 298.15 | 0.413 | 9.165 | -2.733 |
F.I.Q.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 42 | 4,244 | 2,446 | -129.94305 | 18.3 | 298.15 | 0.634 | 12.443 | -3.71 |
C.Y.P.C.S | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 5 | 68 | 37 | 1,366 | 1,198 | -114.81947 | 5.163 | 298.15 | 1.033 | 10.723 | -3.197 |
Mes.C.Mei.Mew.G | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 81 | 41 | 5,748 | 1,653 | -125.74734 | 17.494 | 298.15 | 0.56 | 13.881 | -4.139 |
T.T.L.Mel.Mev | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 88 | 39 | 2,896 | 382 | -126.11634 | 70.787 | 298.15 | 0.248 | 13.4 | -3.995 |
p.Men.A.F.Mel | CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 83 | 41 | 3,194 | 511 | -125.68122 | 18.576 | 298.15 | 0.279 | 13.205 | -3.937 |
L.S.V.C.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 32 | 2,469 | 1,107 | -103.12386 | 22.829 | 298.15 | 0.699 | 12.448 | -3.711 |
Y.l.G.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 43 | 4,757 | 2,662 | -129.66508 | 16.079 | 298.15 | 0.696 | 13.768 | -4.105 |
I.Mes.P.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 76 | 35 | 3,833 | 1,419 | -111.53486 | 24.755 | 298.15 | 0.535 | 13.549 | -4.04 |
I.Mel.A.F.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 87 | 40 | 9,172 | 2,522 | -123.36975 | 17.978 | 298.15 | 0.727 | 15.141 | -4.514 |
S.G.F.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 71 | 37 | 1,313 | 735 | -114.92409 | 19.09 | 298.15 | 0.537 | 10.469 | -3.121 |
V.S.V.MeL.V | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 81 | 36 | 6,872 | 983 | -115.71381 | 27.688 | 298.15 | 0.387 | 14.407 | -4.296 |
L.Q.MeN.MeN.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 94 | 49 | 2,840 | 790 | -150.60343 | 13.911 | 298.15 | 0.769 | 13.773 | -4.106 |
L.T.Y.Q.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 43 | 1,647 | 622 | -135.74528 | 14.519 | 298.15 | 0.46 | 12.591 | -3.754 |
S.Q.S.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 36 | 324 | 71 | -116.93831 | 47.765 | 298.15 | 0.486 | 7.459 | -2.224 |
A.W.Mel.n.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 89 | 44 | 5,648 | 2,734 | -134.44253 | 28.09 | 298.15 | 0.507 | 13.158 | -3.923 |
s.S.Q.N.Mec | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H]1CS | 5 | 67 | 36 | 712 | 457 | -117.01156 | 24.793 | 298.15 | 1.169 | 8.872 | -2.645 |
y.V.N.L.l | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 89 | 43 | 3,881 | 2,015 | -133.94464 | 69.28 | 298.15 | 0.185 | 13.59 | -4.052 |
MeF.W.s.Mew.MeW | CN1C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 112 | 62 | 4,194 | 2,155 | -176.32424 | 19.268 | 298.15 | 0.81 | 12.8 | -3.816 |
L.S.MeF.MeF.c | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 87 | 44 | 2,975 | 949 | -132.89736 | 19.693 | 298.15 | 0.635 | 13.753 | -4.101 |
Q.F.MeQ.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 90 | 45 | 2,145 | 487 | -140.42992 | 52.935 | 298.15 | 0.384 | 11.672 | -3.48 |
N.C.P.N.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 67 | 36 | 160 | 158 | -113.2019 | 38.905 | 298.15 | 0.95 | 5.058 | -1.508 |
C.Q.I.N.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 38 | 552 | 165 | -120.54396 | 35.108 | 298.15 | 0.648 | 8.615 | -2.569 |
A.T.Y.f.y | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 86 | 47 | 1,263 | 522 | -140.0387 | 23.192 | 298.15 | 0.601 | 11.141 | -3.322 |
Q.MeL.S.l.G | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 76 | 36 | 2,345 | 508 | -115.87475 | 43.683 | 298.15 | 0.415 | 12.388 | -3.693 |
W.Y.Men.C.P | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]1CC(N)=O | 5 | 87 | 48 | 1,627 | 1,090 | -142.97405 | 7.118 | 298.15 | 0.731 | 11.259 | -3.357 |
l.Mef.y.c.Men | CC(C)C[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 91 | 47 | 5,099 | 2,639 | -142.57493 | 21.091 | 298.15 | 0.838 | 14.049 | -4.189 |
P.F.I.a.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC1=O | 5 | 87 | 44 | 2,873 | 501 | -131.82932 | 17.312 | 298.15 | 0.564 | 14.125 | -4.211 |
W.S.MeL.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 45 | 2,674 | 1,064 | -138.5028 | 31.687 | 298.15 | 0.421 | 12.288 | -3.664 |
G.MeQ.Q.G.C | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 5 | 62 | 33 | 823 | 573 | -105.71571 | 10.424 | 298.15 | 0.814 | 9.403 | -2.804 |
A.s.s.A.MeY | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O | 5 | 66 | 35 | 2,382 | 801 | -110.23848 | 16.162 | 298.15 | 0.733 | 12.021 | -3.584 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.