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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
G.T.Met.C.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 79 | 39 | 2,194 | 840 | -127.26064 | 19.269 | 298.15 | 0.468 | 12.392 | -3.695 |
W.W.I.I.A.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 113 | 58 | 3,772 | 475 | -173.08246 | 40.198 | 298.15 | 0.722 | 13.669 | -4.075 |
F.G.P.Y.S.MeG | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C1=O | 6 | 83 | 45 | 759 | 332 | -136.05958 | 24.886 | 298.15 | 0.557 | 9.394 | -2.801 |
G.S.W.C.a.F | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 83 | 46 | 952 | 617 | -137.64545 | 19.35 | 298.15 | 0.809 | 9.528 | -2.841 |
MeQ.S.A.MeQ.Q.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 88 | 45 | 2,936 | 1,656 | -144.8648 | 42.613 | 298.15 | 0.559 | 11.733 | -3.498 |
S.N.Q.W.Mey.I | 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](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 109 | 58 | 2,697 | 809 | -176.80301 | 17.633 | 298.15 | 0.553 | 12.627 | -3.765 |
F.MeG.MeL.w.Q.N | CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N1C | 6 | 107 | 56 | 2,942 | 683 | -168.66347 | 52.104 | 298.15 | 0.509 | 13.102 | -3.906 |
C.Mey.y.P.Mey.A | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 6 | 104 | 56 | 2,209 | 1,198 | -167.78561 | 20.627 | 298.15 | 0.8 | 12.679 | -3.78 |
W.n.V.Y.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 112 | 60 | 3,073 | 1,644 | -178.88026 | 48.161 | 298.15 | 0.483 | 12.197 | -3.636 |
F.V.S.A.Q.MeC | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 6 | 88 | 45 | 1,612 | 396 | -140.51883 | 18.745 | 298.15 | 0.368 | 12.329 | -3.676 |
i.L.T.S.A.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 93 | 45 | 6,235 | 2,369 | -141.17016 | 9.254 | 298.15 | 0.859 | 14.82 | -4.419 |
V.S.q.T.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 6 | 91 | 44 | 2,249 | 880 | -143.18254 | 61.274 | 298.15 | 0.248 | 11.01 | -3.283 |
N.N.I.MeA.F.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O | 6 | 94 | 48 | 1,500 | 345 | -148.18672 | 50.594 | 298.15 | 0.2 | 11.512 | -3.432 |
F.L.T.P.C.Mey | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 102 | 52 | 4,278 | 1,511 | -158.31065 | 10.896 | 298.15 | 0.788 | 13.262 | -3.954 |
Mec.F.Mec.MeN.MeQ.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS | 6 | 106 | 56 | 2,610 | 1,009 | -171.48596 | 53.602 | 298.15 | 0.318 | 10.955 | -3.266 |
A.S.A.W.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 93 | 46 | 5,229 | 2,618 | -141.68023 | 29.333 | 298.15 | 0.738 | 12.578 | -3.75 |
Y.F.A.S.S.W | 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](CO)NC(=O)[C@H](CO)NC1=O | 6 | 97 | 54 | 783 | 392 | -160.59582 | 51.128 | 298.15 | 0.732 | 8.715 | -2.598 |
Y.S.MeW.P.V.A | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 99 | 52 | 3,569 | 1,752 | -156.46533 | 38.931 | 298.15 | 0.499 | 11.186 | -3.335 |
F.G.V.Mev.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 101 | 49 | 3,091 | 525 | -147.92486 | 86.106 | 298.15 | 0.109 | 14.662 | -4.371 |
w.Y.T.N.w.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 114 | 63 | 1,187 | 334 | -187.51152 | 40.535 | 298.15 | 0.565 | 10.796 | -3.219 |
L.MeT.MeL.C.w.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 103 | 50 | 6,635 | 2,788 | -154.42764 | 30.552 | 298.15 | 0.529 | 14.578 | -4.346 |
F.L.T.I.L.N | 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](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 105 | 50 | 4,461 | 1,106 | -156.271 | 83.128 | 298.15 | 0.142 | 15.167 | -4.522 |
P.C.MeI.L.S.T | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 6 | 91 | 43 | 3,555 | 1,630 | -138.01191 | 38.142 | 298.15 | 0.474 | 12.439 | -3.709 |
Q.I.F.Mey.N.c | 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](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 55 | 3,036 | 1,618 | -168.24706 | 21.162 | 298.15 | 0.539 | 12.575 | -3.749 |
Q.S.V.I.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 85 | 42 | 1,813 | 481 | -136.01985 | 36.168 | 298.15 | 0.445 | 12.711 | -3.79 |
N.N.A.q.I.q | CC[C@H](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](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 91 | 47 | 712 | 92 | -150.4778 | 34.755 | 298.15 | 0.487 | 10.278 | -3.064 |
N.F.S.S.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 90 | 49 | 592 | 248 | -150.78531 | 17.341 | 298.15 | 0.58 | 9.29 | -2.77 |
W.A.N.F.T.N | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 96 | 53 | 764 | 234 | -160.06842 | 39.494 | 298.15 | 0.609 | 9.627 | -2.87 |
s.F.S.MeS.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 49 | 3,091 | 1,878 | -151.52676 | 14.227 | 298.15 | 0.576 | 12.732 | -3.796 |
Meq.MeT.G.F.Y.Y | C[C@@H](O)[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 6 | 106 | 57 | 2,429 | 1,042 | -172.02974 | 34.167 | 298.15 | 0.365 | 11.28 | -3.363 |
T.C.P.P.C.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 88 | 47 | 796 | 609 | -142.99429 | 29.889 | 298.15 | 1.165 | 8.483 | -2.529 |
Q.Q.MeL.P.C.Q | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 98 | 49 | 1,904 | 610 | -155.7098 | 29.289 | 298.15 | 0.678 | 11.257 | -3.356 |
A.N.P.I.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 91 | 46 | 2,553 | 707 | -142.59686 | 40.658 | 298.15 | 0.479 | 11.314 | -3.373 |
T.Mes.C.C.Mes.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 75 | 39 | 2,508 | 1,435 | -128.22794 | 20.455 | 298.15 | 0.469 | 10.77 | -3.211 |
q.P.I.Y.F.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 105 | 55 | 1,950 | 1,072 | -167.15956 | 14.939 | 298.15 | 0.656 | 12.115 | -3.612 |
Q.I.A.F.I.T | CC[C@H](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)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 99 | 48 | 2,168 | 327 | -149.94013 | 41.739 | 298.15 | 0.433 | 13.058 | -3.893 |
C.C.A.a.L.a | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC1=O | 6 | 71 | 35 | 1,329 | 526 | -111.98035 | 11.324 | 298.15 | 0.552 | 11.912 | -3.551 |
G.V.Y.y.Meq.w | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 109 | 59 | 2,077 | 911 | -175.71251 | 25.628 | 298.15 | 0.338 | 11.75 | -3.503 |
A.V.C.S.C.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 80 | 42 | 1,999 | 1,113 | -131.83503 | 10.071 | 298.15 | 0.773 | 11.72 | -3.494 |
Q.A.Q.Y.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 95 | 49 | 1,894 | 734 | -153.35868 | 40.902 | 298.15 | 0.598 | 10.325 | -3.078 |
A.T.MeG.L.V.MeG | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 79 | 37 | 2,321 | 248 | -119.05145 | 45.555 | 298.15 | 0.259 | 14.031 | -4.183 |
T.P.A.W.G.Q | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 86 | 46 | 526 | 278 | -140.83457 | 20.946 | 298.15 | 0.503 | 9.155 | -2.73 |
G.A.G.l.W.C | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 78 | 41 | 1,509 | 888 | -125.02751 | 17.319 | 298.15 | 0.596 | 11.525 | -3.436 |
F.Y.Meq.MeG.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 109 | 59 | 2,797 | 1,145 | -175.69656 | 23.605 | 298.15 | 0.502 | 12.013 | -3.582 |
Mec.Q.F.MeA.A.G | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)CNC1=O | 6 | 81 | 42 | 1,998 | 472 | -130.11496 | 28.335 | 298.15 | 0.385 | 12.021 | -3.584 |
MeY.A.V.P.W.G | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 95 | 50 | 2,797 | 1,151 | -149.23506 | 43.164 | 298.15 | 0.59 | 12.454 | -3.713 |
T.Q.G.C.MeT.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 83 | 42 | 438 | 39 | -136.93327 | 51.126 | 298.15 | 0.397 | 9.94 | -2.964 |
Y.W.P.N.t.W | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 111 | 62 | 2,038 | 1,569 | -182.43535 | 4.485 | 298.15 | 0.954 | 12.114 | -3.612 |
P.G.T.S.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 86 | 44 | 2,260 | 1,088 | -137.90361 | 2.962 | 298.15 | 0.679 | 13.396 | -3.994 |
Mew.N.V.S.Mew.C | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 6 | 106 | 57 | 3,522 | 1,483 | -170.88586 | 19.627 | 298.15 | 0.428 | 11.936 | -3.559 |
W.S.T.MeL.MeT.MeT | CC(C)C[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 105 | 52 | 3,268 | 1,109 | -163.36918 | 30.508 | 298.15 | 0.38 | 12.154 | -3.624 |
I.I.T.Q.P.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 94 | 45 | 2,959 | 469 | -143.62066 | 32.338 | 298.15 | 0.498 | 11.87 | -3.539 |
W.N.V.Y.W.T | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 113 | 62 | 803 | 264 | -183.44953 | 63.955 | 298.15 | 0.301 | 9.677 | -2.885 |
Y.C.A.T.A.Y | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 87 | 47 | 1,985 | 1,044 | -144.39514 | 28.327 | 298.15 | 0.712 | 11.962 | -3.566 |
Q.S.V.T.W.MeG | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 92 | 48 | 1,273 | 438 | -149.07917 | 41.032 | 298.15 | 0.437 | 11.695 | -3.487 |
W.Mey.MeI.A.MeG.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 111 | 58 | 6,533 | 1,756 | -172.3755 | 22.696 | 298.15 | 0.767 | 13.797 | -4.113 |
V.A.N.P.Y.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 99 | 53 | 1,132 | 395 | -158.90914 | 36.814 | 298.15 | 0.464 | 10.54 | -3.143 |
T.N.MeF.L.MeS.Mew | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)N(C)C1=O | 6 | 111 | 57 | 2,487 | 756 | -173.46633 | 30.47 | 298.15 | 0.251 | 13.288 | -3.962 |
L.P.Q.F.V.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 96 | 47 | 2,207 | 717 | -144.86399 | 60.645 | 298.15 | 0.334 | 12.5 | -3.727 |
Q.Q.Q.Y.s.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 107 | 59 | 1,626 | 1,413 | -180.1375 | 9.015 | 298.15 | 1.346 | 10.669 | -3.181 |
Mes.Mef.N.i.Mef.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 104 | 53 | 1,784 | 459 | -162.55313 | 56.888 | 298.15 | 0.26 | 11.927 | -3.556 |
A.F.N.V.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 90 | 45 | 2,753 | 1,101 | -140.43248 | 28.103 | 298.15 | 0.502 | 12.641 | -3.769 |
A.Y.A.G.MeF.F | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 6 | 91 | 49 | 2,954 | 954 | -144.7253 | 19.158 | 298.15 | 0.682 | 12.512 | -3.73 |
MeQ.Men.l.I.F.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 106 | 52 | 2,700 | 813 | -161.94436 | 39.171 | 298.15 | 0.449 | 13.332 | -3.975 |
F.L.MeY.MeT.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 110 | 54 | 4,074 | 1,320 | -166.467 | 31.713 | 298.15 | 0.289 | 13.949 | -4.159 |
Y.P.N.T.Mew.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 109 | 57 | 3,574 | 1,598 | -172.4666 | 21.896 | 298.15 | 0.704 | 13.222 | -3.942 |
T.I.MeV.L.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 111 | 53 | 4,308 | 1,082 | -161.49653 | 50.183 | 298.15 | 0.231 | 14.702 | -4.383 |
N.S.P.T.T.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 81 | 42 | 669 | 244 | -135.91586 | 36.834 | 298.15 | 0.44 | 9.773 | -2.914 |
Q.Q.Mei.Q.W.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 121 | 64 | 577 | 132 | -192.40735 | 41.651 | 298.15 | 0.192 | 8.926 | -2.661 |
T.P.MeA.V.Mev.Mev | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 95 | 43 | 2,383 | 84 | -137.04018 | 75.394 | 298.15 | 0.144 | 12.378 | -3.69 |
MeW.S.I.T.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 94 | 47 | 2,793 | 1,092 | -145.74405 | 39.146 | 298.15 | 0.421 | 12.181 | -3.632 |
L.L.Y.P.F.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 112 | 54 | 6,543 | 2,603 | -163.66809 | 52.564 | 298.15 | 0.3 | 15.07 | -4.493 |
MeA.A.S.N.G.C | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 66 | 35 | 978 | 288 | -112.95485 | 25.041 | 298.15 | 0.486 | 9.607 | -2.864 |
S.Mec.MeF.C.N.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 95 | 48 | 2,084 | 441 | -150.0865 | 48.238 | 298.15 | 0.515 | 12.005 | -3.579 |
S.C.N.A.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 89 | 47 | 2,722 | 1,266 | -145.0843 | 17.599 | 298.15 | 0.731 | 11.519 | -3.435 |
C.C.S.C.W.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 90 | 47 | 4,400 | 3,281 | -145.07988 | 7.936 | 298.15 | 1.044 | 13.626 | -4.063 |
Q.G.W.W.MeS.MeW | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1CO | 6 | 113 | 63 | 1,770 | 901 | -183.93372 | 9.318 | 298.15 | 0.774 | 11.674 | -3.48 |
N.G.G.L.Y.V | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 84 | 43 | 2,393 | 883 | -134.11144 | 36.732 | 298.15 | 0.715 | 12.372 | -3.689 |
MeS.MeQ.q.s.s.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C1=O | 6 | 92 | 46 | 1,624 | 688 | -149.66297 | 48.725 | 298.15 | 0.348 | 11.319 | -3.375 |
V.T.F.N.A.Q | CC(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](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 91 | 47 | 1,248 | 506 | -146.93118 | 46.951 | 298.15 | 0.176 | 10.845 | -3.233 |
MeN.Q.MeC.W.MeL.V | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 110 | 55 | 5,317 | 752 | -169.68141 | 16.193 | 298.15 | 0.39 | 15.433 | -4.601 |
Y.i.F.C.F.Men | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 108 | 57 | 4,095 | 2,280 | -170.30237 | 25.472 | 298.15 | 0.799 | 12.817 | -3.821 |
Q.S.w.W.Mel.W | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 122 | 66 | 2,913 | 1,597 | -193.44133 | 18.553 | 298.15 | 0.72 | 12.303 | -3.668 |
Y.Q.A.P.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 92 | 48 | 1,616 | 792 | -149.10382 | 33.882 | 298.15 | 0.58 | 11.035 | -3.29 |
I.Mev.G.T.MeQ.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 103 | 51 | 3,040 | 786 | -157.67531 | 74.677 | 298.15 | 0.224 | 13.194 | -3.934 |
l.l.Y.N.F.Q | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 110 | 56 | 2,382 | 681 | -171.33932 | 40.264 | 298.15 | 0.267 | 13.453 | -4.011 |
Q.V.N.I.MeQ.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 102 | 49 | 3,138 | 409 | -156.63879 | 91.018 | 298.15 | 0.051 | 14.715 | -4.387 |
S.W.C.A.Q.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 84 | 46 | 643 | 440 | -142.82043 | 16.265 | 298.15 | 0.657 | 7.991 | -2.383 |
Mev.A.Mev.MeA.V.Q | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 94 | 43 | 4,480 | 913 | -137.31129 | 34.513 | 298.15 | 0.345 | 14.346 | -4.277 |
MeG.V.G.T.Q.MeW | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 91 | 47 | 1,008 | 232 | -145.01342 | 40.173 | 298.15 | 0.161 | 10.976 | -3.272 |
Mec.L.Mec.N.P.w | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 99 | 51 | 5,191 | 1,850 | -155.92328 | 10.233 | 298.15 | 0.691 | 13.523 | -4.032 |
W.F.C.G.L.Q | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 98 | 52 | 2,149 | 774 | -155.91638 | 18.702 | 298.15 | 0.883 | 11.795 | -3.517 |
Y.F.C.Q.MeG.MeG | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC1=O | 6 | 89 | 48 | 1,789 | 895 | -145.91253 | 27.57 | 298.15 | 0.697 | 10.632 | -3.17 |
A.s.t.Mes.W.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CO)NC1=O | 6 | 94 | 51 | 1,452 | 833 | -156.10914 | 46.435 | 298.15 | 0.702 | 10.189 | -3.038 |
L.Mey.Mey.l.V.l | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 121 | 57 | 8,983 | 3,364 | -175.08311 | 41.532 | 298.15 | 0.499 | 14.566 | -4.343 |
W.V.Y.I.N.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 111 | 58 | 3,677 | 842 | -175.90857 | 14.348 | 298.15 | 0.652 | 13.69 | -4.082 |
MeQ.V.y.Mei.MeV.MeA | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 111 | 52 | 5,779 | 1,537 | -162.60638 | 76.733 | 298.15 | 0.149 | 14.404 | -4.295 |
Meq.MeC.y.G.t.w | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 100 | 54 | 1,283 | 564 | -164.0576 | 39.487 | 298.15 | 0.433 | 9.912 | -2.955 |
C.T.Q.MeY.Q.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 90 | 48 | 1,698 | 994 | -151.08615 | 22.108 | 298.15 | 0.775 | 10.531 | -3.14 |
L.MeC.A.Q.MeC.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 93 | 44 | 3,604 | 1,243 | -140.64606 | 36.972 | 298.15 | 0.483 | 13.48 | -4.019 |
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