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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
a.a.MeC.a.N.G | C[C@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](C)NC1=O | 6 | 65 | 34 | 1,254 | 204 | -108.89134 | 42.63 | 298.15 | 0.423 | 11.636 | -3.469 |
Mev.A.Mel.Mec.Mec.Q | CC(C)C[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 6 | 96 | 45 | 5,189 | 1,340 | -143.80175 | 22.435 | 298.15 | 0.687 | 12.949 | -3.861 |
V.F.T.N.G.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 85 | 45 | 1,302 | 406 | -140.59928 | 29.468 | 298.15 | 0.474 | 10.836 | -3.231 |
A.W.C.Mey.Men.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 110 | 61 | 1,457 | 510 | -179.45968 | 23.797 | 298.15 | 0.439 | 10.867 | -3.24 |
N.Met.Y.I.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 107 | 53 | 3,658 | 640 | -166.84363 | 17.489 | 298.15 | 0.412 | 13.392 | -3.993 |
w.Met.l.Q.G.A | CC(C)C[C@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 94 | 48 | 2,950 | 625 | -148.17722 | 27.318 | 298.15 | 0.526 | 12.62 | -3.763 |
Met.T.MeC.f.f.Mec | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](CS)C(=O)N1C | 6 | 99 | 51 | 3,475 | 848 | -156.21635 | 21.551 | 298.15 | 0.647 | 13.474 | -4.017 |
G.MeT.C.y.Mew.MeF | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 6 | 106 | 57 | 5,284 | 1,765 | -169.27702 | 7.511 | 298.15 | 0.724 | 14.785 | -4.408 |
A.P.F.y.Meq.W | C[C@@H]1NC(=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](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 109 | 59 | 3,334 | 1,759 | -173.79028 | 20.215 | 298.15 | 1.327 | 12.385 | -3.693 |
Y.N.G.Mec.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 89 | 47 | 1,213 | 436 | -147.02494 | 26.907 | 298.15 | 0.453 | 11.384 | -3.394 |
Y.I.y.y.V.Q | 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(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 115 | 60 | 3,618 | 1,119 | -181.55273 | 30.005 | 298.15 | 0.642 | 13.477 | -4.018 |
F.L.f.Mey.MeT.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 111 | 57 | 3,547 | 1,238 | -171.03947 | 44.636 | 298.15 | 0.392 | 12.532 | -3.737 |
MeW.Y.Y.c.N.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 6 | 118 | 67 | 2,308 | 1,592 | -195.25673 | 9.315 | 298.15 | 0.902 | 10.928 | -3.258 |
G.Y.Y.P.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 91 | 50 | 1,643 | 924 | -152.9687 | 9.592 | 298.15 | 1.038 | 11.997 | -3.577 |
P.L.Y.y.f.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 106 | 56 | 2,278 | 1,132 | -167.69277 | 7.866 | 298.15 | 0.546 | 12.257 | -3.654 |
T.P.W.Q.A.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 6 | 90 | 48 | 434 | 133 | -148.07384 | 47.832 | 298.15 | 0.653 | 8.019 | -2.391 |
Y.MeG.I.T.A.G | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 81 | 41 | 1,916 | 520 | -128.51539 | 25.507 | 298.15 | 0.342 | 13.004 | -3.877 |
P.MeW.Q.N.S.G | CN1C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 6 | 90 | 49 | 1,276 | 820 | -150.49088 | 19.349 | 298.15 | 1.25 | 9.635 | -2.873 |
w.MeN.MeN.T.MeC.a | C[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 96 | 51 | 1,652 | 398 | -157.9213 | 62.22 | 298.15 | 0.328 | 10.796 | -3.219 |
Q.Y.I.V.MeN.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 97 | 49 | 5,004 | 2,034 | -153.27596 | 28.832 | 298.15 | 0.658 | 13.302 | -3.966 |
A.Mel.w.W.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC1=O | 6 | 119 | 61 | 3,529 | 1,286 | -178.30546 | 88.53 | 298.15 | 0.113 | 13.596 | -4.054 |
L.w.S.N.MeA.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 98 | 51 | 1,405 | 479 | -157.84106 | 35.053 | 298.15 | 0.36 | 11.991 | -3.575 |
A.S.N.A.C.s | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 67 | 36 | 681 | 351 | -117.02102 | 25.194 | 298.15 | 0.47 | 8.678 | -2.587 |
F.F.N.Y.F.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 115 | 64 | 1,895 | 596 | -184.16997 | 18.977 | 298.15 | 0.695 | 12.51 | -3.73 |
Y.a.I.W.V.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 106 | 53 | 5,212 | 1,584 | -159.75194 | 20.798 | 298.15 | 0.583 | 14.82 | -4.418 |
F.W.MeF.T.Q.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 120 | 62 | 3,522 | 496 | -184.29276 | 42.541 | 298.15 | 0.859 | 12.733 | -3.796 |
S.A.W.L.V.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 6 | 91 | 46 | 2,578 | 1,114 | -142.57546 | 15.133 | 298.15 | 0.497 | 11.717 | -3.494 |
S.G.S.P.V.A | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 69 | 35 | 873 | 271 | -112.59751 | 44.028 | 298.15 | 0.527 | 9.341 | -2.785 |
T.f.Y.C.Mel.Y | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 109 | 57 | 1,939 | 905 | -171.95185 | 24.627 | 298.15 | 0.596 | 12.15 | -3.622 |
f.I.V.W.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 6 | 106 | 55 | 2,892 | 851 | -161.06034 | 37.391 | 298.15 | 0.405 | 12.329 | -3.676 |
t.C.F.C.q.Met | C[C@H](O)[C@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 90 | 47 | 937 | 244 | -147.83607 | 46.921 | 298.15 | 0.579 | 10.447 | -3.115 |
T.I.W.Q.N.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 102 | 53 | 1,388 | 424 | -163.17203 | 29.296 | 298.15 | 0.636 | 11.116 | -3.314 |
N.I.G.C.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 82 | 44 | 570 | 296 | -134.69004 | 28.464 | 298.15 | 0.575 | 8.789 | -2.62 |
G.G.T.S.P.P | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 67 | 35 | 557 | 326 | -111.59058 | 26.913 | 298.15 | 1.033 | 8.254 | -2.461 |
L.F.MeS.F.G.MeS | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 94 | 48 | 4,067 | 1,418 | -146.54989 | 21.44 | 298.15 | 0.554 | 13.616 | -4.06 |
F.A.S.Q.F.G | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 85 | 46 | 264 | 94 | -139.49127 | 43.966 | 298.15 | 0.462 | 8.115 | -2.42 |
Mes.W.W.MeT.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 115 | 60 | 4,363 | 2,214 | -181.20434 | 46.199 | 298.15 | 0.391 | 12.709 | -3.789 |
F.L.C.Met.T.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 6 | 95 | 48 | 3,315 | 1,059 | -150.91755 | 11.141 | 298.15 | 0.683 | 12.495 | -3.725 |
F.Q.N.A.w.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 107 | 56 | 2,168 | 747 | -168.66149 | 48.089 | 298.15 | 0.271 | 11.617 | -3.464 |
V.C.A.I.T.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 91 | 45 | 5,440 | 2,588 | -141.26108 | 6.809 | 298.15 | 0.693 | 15.153 | -4.518 |
C.G.C.P.Q.C | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 6 | 71 | 38 | 1,199 | 1,187 | -120.70454 | 5.579 | 298.15 | 1.417 | 10.485 | -3.126 |
L.V.L.T.Mes.Mes | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 96 | 44 | 4,876 | 1,306 | -143.01457 | 43.975 | 298.15 | 0.424 | 13.929 | -4.153 |
S.T.S.F.Y.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 94 | 51 | 807 | 434 | -158.03241 | 29.593 | 298.15 | 0.791 | 8.626 | -2.572 |
V.A.G.W.T.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 82 | 43 | 1,287 | 655 | -133.07663 | 29.531 | 298.15 | 0.544 | 11.249 | -3.354 |
L.P.L.Y.Mes.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 101 | 49 | 4,280 | 1,772 | -151.82706 | 24.996 | 298.15 | 0.604 | 12.868 | -3.836 |
P.MeW.MeW.P.Men.MeL | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 6 | 121 | 62 | 11,334 | 3,912 | -183.70633 | 13.088 | 298.15 | 0.677 | 15.113 | -4.506 |
G.L.L.I.Q.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](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 100 | 45 | 5,552 | 792 | -143.65158 | 86.292 | 298.15 | 0.12 | 15.652 | -4.667 |
F.c.p.S.Mes.MeY | CN1C(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CO | 6 | 94 | 50 | 1,361 | 639 | -152.86439 | 42.524 | 298.15 | 0.582 | 10.326 | -3.079 |
L.Men.Y.f.S.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 99 | 52 | 1,772 | 814 | -159.47904 | 30.834 | 298.15 | 0.546 | 10.921 | -3.256 |
F.C.Y.T.G.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 94 | 52 | 2,293 | 1,195 | -156.11522 | 18.244 | 298.15 | 0.926 | 10.343 | -3.084 |
Mei.G.F.t.l.V | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 98 | 46 | 4,120 | 921 | -143.43587 | 83.583 | 298.15 | 0.192 | 13.328 | -3.974 |
MeA.V.MeA.C.Q.n | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C1=O | 6 | 84 | 42 | 1,549 | 481 | -134.3929 | 67.923 | 298.15 | 0.52 | 9.455 | -2.819 |
I.T.a.MeI.T.t | 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]([C@@H](C)CC)N(C)C(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 43 | 5,123 | 2,467 | -139.84497 | 24.118 | 298.15 | 0.664 | 13.568 | -4.045 |
V.Q.MeC.MeC.Mei.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N1C | 6 | 104 | 51 | 3,831 | 1,017 | -159.60276 | 17.243 | 298.15 | 0.606 | 13.242 | -3.948 |
V.C.P.Y.T.P | CC(C)[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]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 90 | 46 | 2,207 | 873 | -142.41632 | 18.794 | 298.15 | 0.653 | 11.551 | -3.444 |
MeC.t.MeY.Met.S.MeC | C[C@H](O)[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 94 | 48 | 2,024 | 899 | -152.63118 | 24.868 | 298.15 | 0.366 | 11.979 | -3.572 |
Y.A.A.P.T.a | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 79 | 41 | 1,303 | 327 | -127.50955 | 24.876 | 298.15 | 0.209 | 10.681 | -3.185 |
L.V.F.W.C.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 111 | 58 | 6,279 | 3,402 | -171.54949 | 11.532 | 298.15 | 1.048 | 14.6 | -4.353 |
W.L.G.s.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 94 | 47 | 3,999 | 1,851 | -143.83108 | 30.13 | 298.15 | 0.919 | 11.687 | -3.485 |
C.F.A.V.l.V | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 6 | 92 | 44 | 3,494 | 880 | -136.29025 | 19.696 | 298.15 | 0.654 | 13.676 | -4.077 |
S.S.N.A.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 6 | 81 | 40 | 2,142 | 853 | -129.60531 | 17.142 | 298.15 | 0.426 | 11.686 | -3.484 |
A.Y.Y.Y.C.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 94 | 52 | 1,523 | 851 | -156.12885 | 32.743 | 298.15 | 0.706 | 10.841 | -3.232 |
V.MeA.MeA.Q.Y.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 6 | 104 | 54 | 5,391 | 1,898 | -163.07559 | 15.43 | 298.15 | 0.489 | 13.787 | -4.111 |
C.Y.L.P.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 95 | 47 | 3,711 | 2,341 | -145.76671 | 11.063 | 298.15 | 0.818 | 12.623 | -3.763 |
N.G.V.Mes.MeL.l | CC(C)C[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 92 | 43 | 3,021 | 869 | -138.2075 | 48.863 | 298.15 | 0.215 | 12.07 | -3.599 |
A.T.F.C.C.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 80 | 42 | 1,338 | 699 | -129.92189 | 58.373 | 298.15 | 0.632 | 8.686 | -2.59 |
Mei.Q.I.P.I.Mel | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 6 | 113 | 50 | 6,191 | 1,698 | -158.46539 | 55.345 | 298.15 | 0.381 | 12.821 | -3.823 |
MeI.I.MeA.A.MeV.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C1=O | 6 | 94 | 42 | 7,821 | 1,926 | -134.0525 | 58.637 | 298.15 | 0.48 | 14.165 | -4.223 |
V.G.F.Mef.Q.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 97 | 51 | 723 | 165 | -154.58825 | 45.905 | 298.15 | 0.213 | 11.035 | -3.29 |
MeA.Met.MeT.MeA.A.MeS | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CO)N(C)C1=O | 6 | 84 | 40 | 3,786 | 393 | -130.33585 | 64.451 | 298.15 | 0.289 | 13.809 | -4.117 |
P.T.P.A.MeA.MeC | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](C)N(C)C1=O | 6 | 79 | 39 | 1,049 | 118 | -123.43524 | 40.386 | 298.15 | 0.414 | 12.106 | -3.609 |
a.I.f.f.a.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 99 | 51 | 2,023 | 817 | -150.15196 | 31.786 | 298.15 | 0.406 | 13.142 | -3.918 |
Mey.Mey.N.MeQ.Mec.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 120 | 65 | 2,309 | 924 | -194.94983 | 12.961 | 298.15 | 0.476 | 12.712 | -3.79 |
L.n.Y.F.Mec.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 101 | 52 | 5,603 | 2,123 | -158.57904 | 19.891 | 298.15 | 0.89 | 13.834 | -4.125 |
n.W.G.I.I.t | CC[C@H](C)[C@@H]1NC(=O)CNC(=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]([C@@H](C)CC)NC1=O | 6 | 97 | 49 | 1,727 | 119 | -151.34959 | 50.376 | 298.15 | 0.535 | 13.013 | -3.88 |
Mel.s.T.N.I.W | 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](CO)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 104 | 52 | 3,853 | 1,270 | -161.74403 | 11.993 | 298.15 | 0.292 | 12.512 | -3.73 |
MeF.F.T.L.Mef.MeF | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 122 | 62 | 7,680 | 2,058 | -181.76752 | 57.34 | 298.15 | 0.452 | 14.682 | -4.378 |
N.G.F.I.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=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 | 6 | 98 | 47 | 3,571 | 574 | -145.86594 | 43.72 | 298.15 | 0.463 | 14.18 | -4.228 |
P.P.Q.C.Mel.T | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 92 | 45 | 2,040 | 543 | -142.61162 | 15.898 | 298.15 | 0.717 | 12.801 | -3.817 |
A.L.T.MeF.Y.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 98 | 50 | 3,302 | 1,258 | -152.98699 | 21.602 | 298.15 | 0.429 | 13.097 | -3.905 |
C.Mev.t.F.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 6 | 94 | 46 | 3,568 | 1,587 | -143.59653 | 11.794 | 298.15 | 0.546 | 13.587 | -4.051 |
S.G.A.N.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 68 | 35 | 688 | 207 | -112.87765 | 26.164 | 298.15 | 0.214 | 10.329 | -3.08 |
C.P.Y.Y.F.T | C[C@@H](O)[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]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 101 | 55 | 1,782 | 1,182 | -164.60578 | 8.856 | 298.15 | 0.782 | 11.564 | -3.448 |
A.L.c.Mel.W.P | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CS)NC1=O | 6 | 100 | 49 | 6,069 | 2,990 | -149.3521 | 24.925 | 298.15 | 0.75 | 14.229 | -4.242 |
Mei.N.MeF.MeF.C.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 112 | 55 | 5,373 | 1,727 | -167.16292 | 0.356 | 298.15 | 0.223 | 13.322 | -3.972 |
S.V.f.Y.C.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 86 | 46 | 1,231 | 707 | -140.31437 | 10.018 | 298.15 | 0.733 | 11.159 | -3.327 |
C.S.MeW.q.G.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 6 | 84 | 46 | 1,378 | 998 | -142.81491 | 16.188 | 298.15 | 1.086 | 9.437 | -2.814 |
Men.G.L.Men.Mew.N | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 101 | 53 | 2,532 | 687 | -163.43369 | 67.331 | 298.15 | 0.417 | 11.071 | -3.301 |
T.P.W.A.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 97 | 48 | 3,201 | 1,231 | -147.00651 | 37.757 | 298.15 | 0.513 | 12.759 | -3.804 |
s.q.A.s.n.MeV | CC(C)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 6 | 82 | 42 | 933 | 155 | -136.10923 | 46.546 | 298.15 | 0.204 | 10.123 | -3.018 |
T.V.Mey.t.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 91 | 45 | 2,761 | 706 | -142.08578 | 40.483 | 298.15 | 0.484 | 11.341 | -3.381 |
G.W.A.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](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 87 | 44 | 1,203 | 534 | -135.34391 | 67.937 | 298.15 | 0.204 | 11.44 | -3.411 |
N.Q.MeG.MeV.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 50 | 2,274 | 493 | -156.43949 | 53.873 | 298.15 | 0.2 | 12.896 | -3.845 |
G.S.q.V.f.N | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 85 | 45 | 761 | 237 | -140.60018 | 66.449 | 298.15 | 0.532 | 8.336 | -2.486 |
Mel.S.C.V.Y.G | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 6 | 88 | 44 | 2,016 | 877 | -138.09093 | 29.399 | 298.15 | 0.491 | 11.5 | -3.429 |
P.I.N.L.S.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 94 | 46 | 1,819 | 850 | -146.86674 | 11.476 | 298.15 | 0.485 | 11.775 | -3.511 |
A.t.S.G.G.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 70 | 38 | 1,430 | 859 | -119.90809 | 16.521 | 298.15 | 0.778 | 10.759 | -3.208 |
C.Mes.Y.T.t.t | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 88 | 46 | 2,350 | 796 | -147.12667 | 25.867 | 298.15 | 0.508 | 11.937 | -3.559 |
MeA.MeF.G.F.q.q | C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 6 | 97 | 51 | 1,278 | 144 | -154.58887 | 56.714 | 298.15 | 0.4 | 10.875 | -3.242 |
W.F.T.S.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 98 | 51 | 1,797 | 925 | -154.30019 | 55.226 | 298.15 | 0.363 | 11.121 | -3.316 |
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