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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
T.V.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 33 | 2,006 | 386 | -101.93 | 27.047 | 298.15 | 0.296 | 12.588 | -3.753 |
C.W.P.Meq | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 4 | 69 | 37 | 1,732 | 1,137 | -111.16891 | 20.155 | 298.15 | 1.183 | 9.332 | -2.782 |
G.P.s.MeW | CN1C(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 59 | 32 | 225 | 111 | -95.99065 | 34.107 | 298.15 | 0.597 | 6.321 | -1.885 |
Q.V.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 33 | 1,445 | 560 | -105.46809 | 52.948 | 298.15 | 0.326 | 11.082 | -3.304 |
L.I.W.T | 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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 37 | 2,853 | 943 | -112.83968 | 24.84 | 298.15 | 0.641 | 13.566 | -4.045 |
p.T.MeG.P | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O | 4 | 52 | 26 | 431 | 82 | -81.85517 | 18.94 | 298.15 | 0.497 | 9.338 | -2.784 |
MeG.w.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O | 4 | 61 | 33 | 1,348 | 516 | -99.43382 | 11.41 | 298.15 | 0.745 | 11.175 | -3.332 |
Y.T.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 28 | 509 | 152 | -87.00424 | 35.925 | 298.15 | 0.387 | 9.137 | -2.724 |
G.l.G.Q | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 50 | 25 | 1,028 | 350 | -79.96421 | 20.771 | 298.15 | 0.919 | 10.565 | -3.15 |
T.L.MeF.S | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 67 | 33 | 2,422 | 562 | -102.82467 | 22.082 | 298.15 | 0.411 | 12.866 | -3.836 |
A.G.MeL.V | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 4 | 55 | 25 | 1,415 | 76 | -79.8048 | 32.451 | 298.15 | 0.216 | 13.148 | -3.92 |
I.T.a.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 27 | 2,416 | 348 | -87.11729 | 47.91 | 298.15 | 0.571 | 11.944 | -3.561 |
F.I.Mei.MeV | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 80 | 36 | 5,452 | 611 | -110.52343 | 18.606 | 298.15 | 0.409 | 14.413 | -4.297 |
L.MeL.T.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 71 | 31 | 4,669 | 813 | -99.70855 | 24.462 | 298.15 | 0.552 | 14.313 | -4.267 |
S.Mei.V.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 60 | 28 | 2,683 | 724 | -90.28031 | 23.291 | 298.15 | 0.547 | 12.149 | -3.622 |
L.Y.G.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 34 | 1,812 | 898 | -105.26311 | 24.453 | 298.15 | 0.6 | 11.035 | -3.29 |
MeG.A.W.MeV | CC(C)[C@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 63 | 32 | 1,516 | 214 | -96.1021 | 35.07 | 298.15 | 0.38 | 12.374 | -3.689 |
Y.A.MeW.MeW | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 85 | 47 | 2,824 | 855 | -134.52879 | 43.47 | 298.15 | 0.774 | 11.573 | -3.451 |
V.Q.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 32 | 1,040 | 182 | -102.30262 | 94.761 | 298.15 | 0.14 | 8.899 | -2.653 |
F.N.S.N | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 33 | 619 | 481 | -102.2452 | 15.414 | 298.15 | 0.968 | 8.335 | -2.485 |
W.W.n.Mes | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CO | 4 | 76 | 43 | 749 | 516 | -126.12736 | 44.097 | 298.15 | 1.206 | 7.849 | -2.34 |
N.Q.L.s | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 4 | 61 | 31 | 1,961 | 994 | -100.02916 | 30.503 | 298.15 | 1.002 | 10.08 | -3.005 |
P.MeL.W.C | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 71 | 36 | 2,750 | 784 | -107.84714 | 18.671 | 298.15 | 0.546 | 11.305 | -3.371 |
MeV.I.S.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 73 | 36 | 3,502 | 1,302 | -109.66639 | 23.251 | 298.15 | 0.346 | 12.892 | -3.844 |
V.A.n.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 1,062 | 102 | -92.79645 | 68.454 | 298.15 | 0.313 | 10.405 | -3.102 |
MeT.N.I.Y | 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](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 2,989 | 1,101 | -112.49824 | 22.143 | 298.15 | 0.406 | 12.637 | -3.768 |
f.q.A.f | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 67 | 36 | 922 | 394 | -106.58105 | 17.15 | 298.15 | 0.64 | 10.218 | -3.047 |
F.MeN.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 1,618 | 179 | -103.3547 | 42.73 | 298.15 | 0.57 | 11.328 | -3.378 |
MeS.S.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 34 | 1,127 | 595 | -105.12914 | 26.082 | 298.15 | 0.798 | 9.708 | -2.895 |
I.W.I.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 34 | 2,139 | 962 | -102.43579 | 19.578 | 298.15 | 0.605 | 12.688 | -3.783 |
I.MeT.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 69 | 31 | 3,322 | 697 | -100.60543 | 54.784 | 298.15 | 0.356 | 12.211 | -3.641 |
G.N.I.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 59 | 28 | 2,389 | 265 | -89.46326 | 32.65 | 298.15 | 0.33 | 11.933 | -3.558 |
G.N.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 33 | 499 | 363 | -100.33152 | 33.669 | 298.15 | 1.182 | 8.305 | -2.476 |
y.S.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 33 | 641 | 473 | -103.89465 | 22.094 | 298.15 | 0.807 | 7.08 | -2.111 |
C.MeW.Y.w | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 83 | 47 | 2,531 | 1,605 | -134.6151 | 4.94 | 298.15 | 1.412 | 12.892 | -3.844 |
Q.I.q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 72 | 34 | 4,614 | 2,679 | -108.63056 | 38.873 | 298.15 | 0.557 | 12.211 | -3.641 |
I.P.Q.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 28 | 161 | 39 | -88.45779 | 33.239 | 298.15 | 0.302 | 7.566 | -2.256 |
F.Mec.G.G | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H]1CS | 4 | 48 | 26 | 350 | 156 | -78.93431 | 18.024 | 298.15 | 0.537 | 8.762 | -2.612 |
Mel.p.Y.S | CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 68 | 34 | 3,337 | 791 | -104.99619 | 24.192 | 298.15 | 0.936 | 12.499 | -3.727 |
F.Men.Q.N | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 68 | 37 | 838 | 417 | -114.18072 | 35.481 | 298.15 | 0.644 | 7.774 | -2.318 |
L.W.Q.l | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 39 | 2,203 | 1,143 | -118.43753 | 26.809 | 298.15 | 0.413 | 12.726 | -3.794 |
Q.s.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 28 | 1,422 | 627 | -90.36695 | 29.774 | 298.15 | 0.546 | 10.283 | -3.066 |
Q.Mef.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 80 | 41 | 2,289 | 948 | -123.32504 | 45.469 | 298.15 | 0.488 | 11.522 | -3.435 |
Mew.Meq.p.f | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 4 | 81 | 43 | 2,898 | 903 | -125.98042 | 28.626 | 298.15 | 1.064 | 11.673 | -3.48 |
c.P.L.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,617 | 624 | -86.10824 | 6.112 | 298.15 | 0.769 | 11.995 | -3.576 |
y.MeC.MeC.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 34 | 5,166 | 1,817 | -105.2584 | 6.551 | 298.15 | 0.722 | 14.837 | -4.424 |
l.I.A.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 68 | 32 | 2,513 | 419 | -97.86582 | 26.242 | 298.15 | 0.625 | 13.377 | -3.988 |
Q.P.I.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 64 | 31 | 2,043 | 631 | -98.8557 | 24.558 | 298.15 | 0.712 | 11.211 | -3.342 |
Met.t.S.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](CO)NC1=O | 4 | 59 | 29 | 1,956 | 331 | -96.06562 | 50.392 | 298.15 | 0.399 | 11.374 | -3.391 |
T.I.Y.L | 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](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 35 | 2,888 | 721 | -109.17352 | 16.677 | 298.15 | 0.698 | 13.663 | -4.074 |
V.Mev.y.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 70 | 34 | 2,522 | 430 | -106.00555 | 24.254 | 298.15 | 0.28 | 13.457 | -4.012 |
G.f.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 55 | 29 | 566 | 123 | -90.15965 | 36.616 | 298.15 | 0.435 | 9.195 | -2.742 |
MeF.I.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 65 | 31 | 2,255 | 198 | -94.69536 | 42.539 | 298.15 | 0.415 | 13.001 | -3.876 |
F.c.V.T | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,279 | 368 | -95.67868 | 29.243 | 298.15 | 0.572 | 11.531 | -3.438 |
Y.t.N.q | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 36 | 699 | 402 | -112.66936 | 7.734 | 298.15 | 0.333 | 8.957 | -2.671 |
Meq.A.Q.Meq | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 1,124 | 282 | -108.79813 | 23.748 | 298.15 | 0.441 | 10.476 | -3.123 |
T.P.C.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 46 | 24 | 256 | 120 | -76.60789 | 36.014 | 298.15 | 0.729 | 6.655 | -1.984 |
Q.a.Mey.Mef | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 74 | 39 | 1,753 | 339 | -116.98604 | 25.471 | 298.15 | 0.37 | 11.422 | -3.405 |
Meq.S.P.MeC | CN1C(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]1CCC(N)=O | 4 | 59 | 30 | 1,166 | 350 | -95.77146 | 29.223 | 298.15 | 0.589 | 8.782 | -2.619 |
L.P.L.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 29 | 3,894 | 1,377 | -91.54057 | 7.861 | 298.15 | 0.732 | 13.717 | -4.09 |
P.n.y.MeA | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 62 | 33 | 961 | 190 | -101.09729 | 28.852 | 298.15 | 0.765 | 10.864 | -3.239 |
Q.A.s.MeV | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](CO)C(=O)N1C | 4 | 57 | 28 | 1,555 | 238 | -90.36375 | 30.546 | 298.15 | 0.47 | 11.338 | -3.38 |
I.I.MeV.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 71 | 31 | 3,909 | 372 | -97.78997 | 32.03 | 298.15 | 0.433 | 13.391 | -3.992 |
P.W.w.c | O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 73 | 41 | 972 | 959 | -117.80756 | 18.307 | 298.15 | 1.439 | 8.198 | -2.444 |
MeA.Q.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 4 | 60 | 29 | 1,046 | 253 | -92.71723 | 58.91 | 298.15 | 0.221 | 9.64 | -2.874 |
A.L.A.n | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 53 | 26 | 1,386 | 170 | -83.13858 | 21.088 | 298.15 | 0.531 | 12.243 | -3.65 |
Met.V.Men.W | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 74 | 38 | 4,326 | 1,139 | -116.1668 | 19.72 | 298.15 | 0.548 | 13.635 | -4.065 |
F.MeT.S.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 67 | 33 | 2,401 | 213 | -102.8254 | 64.371 | 298.15 | 0.345 | 12.598 | -3.756 |
F.i.P.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 72 | 34 | 2,716 | 669 | -103.18944 | 19.85 | 298.15 | 0.645 | 13.399 | -3.995 |
P.L.Q.Q | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 33 | 972 | 308 | -104.45913 | 8.416 | 298.15 | 0.457 | 10.816 | -3.225 |
A.T.G.MeA | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 44 | 22 | 718 | 68 | -71.20353 | 69.165 | 298.15 | 0.294 | 10.292 | -3.069 |
Mec.Q.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)CNC1=O | 4 | 52 | 27 | 963 | 335 | -87.27942 | 31.479 | 298.15 | 0.591 | 8.643 | -2.577 |
C.t.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 2,821 | 966 | -87.19772 | 9.889 | 298.15 | 0.818 | 13.288 | -3.962 |
t.S.G.t | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 46 | 24 | 351 | 91 | -79.33523 | 67.164 | 298.15 | 0.546 | 6.985 | -2.082 |
V.Mew.Y.y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 85 | 46 | 3,598 | 1,344 | -134.04024 | 11.028 | 298.15 | 0.682 | 13.609 | -4.057 |
Q.N.W.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 37 | 397 | 394 | -112.34294 | 38.895 | 298.15 | 1.119 | 5.626 | -1.677 |
Q.N.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 36 | 2,320 | 1,168 | -110.85262 | 17.297 | 298.15 | 0.578 | 10.8 | -3.22 |
MeQ.MeF.Men.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 76 | 38 | 2,402 | 316 | -117.17737 | 36.401 | 298.15 | 0.301 | 12.796 | -3.815 |
L.Mei.S.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 76 | 37 | 6,858 | 2,928 | -112.83155 | 6.98 | 298.15 | 0.785 | 14.534 | -4.333 |
Y.G.I.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 66 | 32 | 1,673 | 370 | -98.77154 | 35.067 | 298.15 | 0.555 | 12.426 | -3.705 |
W.MeG.c.F | CN1CC(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 65 | 36 | 1,035 | 512 | -104.73634 | 16.937 | 298.15 | 1.027 | 9.718 | -2.897 |
Mef.V.i.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 4 | 65 | 31 | 2,412 | 285 | -94.69481 | 17.679 | 298.15 | 0.414 | 13.405 | -3.997 |
MeW.I.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC1=O | 4 | 72 | 35 | 4,003 | 1,470 | -105.59784 | 16.095 | 298.15 | 0.475 | 14.11 | -4.207 |
W.l.F.P | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 2,286 | 1,042 | -116.31958 | 15.436 | 298.15 | 0.945 | 12.117 | -3.613 |
L.S.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 60 | 28 | 2,781 | 789 | -90.28127 | 14.406 | 298.15 | 0.837 | 13.472 | -4.017 |
L.L.Mef.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 83 | 37 | 7,600 | 687 | -113.69522 | 35.997 | 298.15 | 0.617 | 15.416 | -4.596 |
Mew.Mew.s.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 85 | 47 | 2,796 | 1,030 | -134.5182 | 12.773 | 298.15 | 0.737 | 12.298 | -3.667 |
MeS.Q.L.t | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 64 | 31 | 1,907 | 738 | -100.76359 | 24.549 | 298.15 | 0.476 | 11.897 | -3.547 |
Y.I.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 33 | 2,563 | 516 | -101.93947 | 14.759 | 298.15 | 0.462 | 13.722 | -4.091 |
Q.MeI.T.a | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 63 | 30 | 2,346 | 238 | -96.70665 | 83.117 | 298.15 | 0.285 | 10.528 | -3.139 |
a.MeT.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](C)NC1=O | 4 | 50 | 24 | 959 | 47 | -77.53941 | 41.877 | 298.15 | 0.369 | 12.245 | -3.651 |
MeG.MeF.MeG.N | CN1CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H](CC(N)=O)C1=O | 4 | 57 | 30 | 623 | 37 | -91.69449 | 54.452 | 298.15 | 0.421 | 10.541 | -3.143 |
V.T.W.q | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 37 | 2,387 | 1,138 | -113.00493 | 43.176 | 298.15 | 0.841 | 10.796 | -3.219 |
I.A.Mes.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC1=O | 4 | 57 | 27 | 2,062 | 300 | -86.02481 | 34.695 | 298.15 | 0.623 | 11.754 | -3.505 |
P.S.S.P | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1CO | 4 | 50 | 26 | 108 | 107 | -82.74512 | 32.904 | 298.15 | 0.67 | 4.454 | -1.328 |
F.S.G.W | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 62 | 35 | 446 | 340 | -102.3862 | 12.036 | 298.15 | 0.82 | 8.33 | -2.484 |
MeW.MeN.n.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 80 | 41 | 4,147 | 1,310 | -124.92275 | 19.432 | 298.15 | 0.5 | 13.277 | -3.959 |
N.A.Men.Q | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 58 | 31 | 682 | 270 | -99.29241 | 45.247 | 298.15 | 0.579 | 7.883 | -2.35 |
W.Mec.MeV.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CS)C(=O)N1C | 4 | 78 | 41 | 4,165 | 1,656 | -121.47772 | 20.506 | 298.15 | 0.901 | 13.885 | -4.14 |
MeS.C.A.W | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 1,866 | 1,077 | -97.07635 | 6.584 | 298.15 | 0.648 | 11.939 | -3.56 |
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