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.F.I.G.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CNC1=O | 5 | 60 | 31 | 1,064 | 490 | -94.85887 | 11.541 | 298.15 | 0.742 | 11.141 | -3.322 |
Y.Q.MeS.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 43 | 659 | 223 | -135.90776 | 25.937 | 298.15 | 0.377 | 9.662 | -2.881 |
y.MeY.f.L.G | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 91 | 48 | 3,998 | 2,193 | -142.29918 | 24.52 | 298.15 | 0.789 | 12.811 | -3.82 |
Y.P.F.Y.MeC | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CS | 5 | 90 | 49 | 3,272 | 1,551 | -144.53417 | 5.176 | 298.15 | 1.021 | 13.432 | -4.005 |
I.Q.F.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 40 | 1,571 | 752 | -122.52235 | 26.178 | 298.15 | 0.577 | 11.28 | -3.363 |
Q.V.Y.N.C | CC(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)NC1=O | 5 | 79 | 42 | 2,109 | 1,332 | -131.0165 | 20.926 | 298.15 | 0.939 | 10.828 | -3.228 |
A.Q.N.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 38 | 947 | 278 | -121.63964 | 20.946 | 298.15 | 0.449 | 11.157 | -3.327 |
Mec.V.Q.W.C | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 43 | 2,968 | 2,049 | -131.43309 | 13.281 | 298.15 | 0.701 | 11.863 | -3.537 |
C.Mew.Q.MeY.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 5 | 89 | 48 | 4,272 | 2,213 | -143.98681 | 10.4 | 298.15 | 0.729 | 13.878 | -4.138 |
A.S.T.G.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 59 | 31 | 481 | 222 | -100.93994 | 61.622 | 298.15 | 0.598 | 7.33 | -2.185 |
MeY.Mec.MeY.F.Mes | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CO | 5 | 96 | 51 | 4,329 | 1,857 | -152.77154 | 27.745 | 298.15 | 0.78 | 13.348 | -3.98 |
Q.V.L.C.G | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 70 | 34 | 2,085 | 1,118 | -108.72138 | 34.558 | 298.15 | 0.542 | 11.332 | -3.379 |
a.MeY.G.Mes.MeN | C[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 72 | 38 | 2,879 | 549 | -119.00205 | 43.129 | 298.15 | 0.588 | 13.141 | -3.918 |
S.Q.W.N.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 49 | 488 | 393 | -148.13265 | 24.766 | 298.15 | 0.721 | 6.567 | -1.958 |
c.MeQ.C.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 72 | 36 | 2,008 | 856 | -115.21623 | 8.588 | 298.15 | 0.685 | 12.095 | -3.606 |
I.V.MeW.A.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 39 | 3,016 | 612 | -118.44397 | 59.337 | 298.15 | 0.384 | 12.599 | -3.756 |
I.T.V.s.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 71 | 34 | 2,586 | 1,111 | -111.17284 | 41.98 | 298.15 | 0.603 | 11.621 | -3.465 |
Mec.I.T.V.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 41 | 3,942 | 1,624 | -128.42578 | 22.218 | 298.15 | 0.708 | 13.553 | -4.041 |
Met.G.Met.MeI.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)NCC(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 83 | 40 | 7,083 | 1,803 | -125.15885 | 20.974 | 298.15 | 0.628 | 15.187 | -4.528 |
p.P.V.S.C | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 33 | 1,253 | 646 | -104.2747 | 17.106 | 298.15 | 0.879 | 10.812 | -3.223 |
F.L.T.F.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 87 | 45 | 2,161 | 706 | -136.15413 | 26.385 | 298.15 | 0.454 | 12.159 | -3.625 |
C.N.N.MeN.Y | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CC(N)=O | 5 | 77 | 43 | 799 | 458 | -134.35047 | 36.208 | 298.15 | 1.028 | 8.981 | -2.678 |
P.C.y.y.MeL | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=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 | 89 | 46 | 2,538 | 1,557 | -139.14697 | 10.543 | 298.15 | 0.906 | 13.13 | -3.915 |
A.F.MeV.MeV.N | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 82 | 40 | 2,221 | 299 | -123.52979 | 31.063 | 298.15 | 0.251 | 13.304 | -3.967 |
F.V.V.G.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 66 | 33 | 1,129 | 445 | -101.19818 | 65.528 | 298.15 | 0.374 | 10.69 | -3.187 |
T.MeG.Mel.L.G | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 72 | 33 | 4,327 | 799 | -106.2131 | 10.824 | 298.15 | 0.674 | 14.839 | -4.424 |
MeF.N.S.MeV.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 86 | 42 | 3,859 | 918 | -130.76424 | 30.505 | 298.15 | 0.47 | 13.628 | -4.063 |
W.L.G.F.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 90 | 48 | 3,991 | 2,329 | -138.71949 | 14.444 | 298.15 | 0.922 | 12.313 | -3.671 |
V.MeS.W.G.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O | 5 | 81 | 43 | 1,516 | 576 | -127.89504 | 26.296 | 298.15 | 0.398 | 11.411 | -3.402 |
F.MeT.c.c.G | C[C@@H](O)[C@H]1C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 66 | 35 | 2,320 | 1,087 | -108.58901 | 5.857 | 298.15 | 0.777 | 13 | -3.876 |
V.S.W.S.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 38 | 931 | 463 | -117.07365 | 43.823 | 298.15 | 0.449 | 9.686 | -2.888 |
A.T.P.T.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 63 | 32 | 534 | 125 | -103.83496 | 27.773 | 298.15 | 0.469 | 9.743 | -2.905 |
MeN.S.L.p.t | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]2CCCN2C1=O | 5 | 75 | 37 | 2,538 | 924 | -118.9325 | 7.17 | 298.15 | 0.638 | 13.102 | -3.906 |
F.F.A.N.W | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 49 | 1,101 | 473 | -142.05131 | 19.203 | 298.15 | 0.66 | 10.422 | -3.107 |
Q.V.L.f.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 93 | 47 | 1,662 | 582 | -142.50368 | 58.573 | 298.15 | 0.416 | 11.597 | -3.458 |
Mes.Mes.V.F.MeS | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 39 | 2,866 | 825 | -122.88951 | 19.315 | 298.15 | 0.444 | 12.563 | -3.746 |
N.c.Mev.T.L | CC(C)C[C@@H]1NC(=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](CC(N)=O)NC1=O | 5 | 77 | 37 | 1,328 | 259 | -119.1231 | 48.306 | 298.15 | 0.178 | 12.114 | -3.612 |
T.W.MeI.A.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 47 | 5,467 | 1,919 | -141.47574 | 36.189 | 298.15 | 0.707 | 13.059 | -3.894 |
C.P.S.V.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 62 | 31 | 505 | 129 | -98.95014 | 29.771 | 298.15 | 0.471 | 10.459 | -3.118 |
G.T.I.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 64 | 32 | 675 | 160 | -103.2095 | 39.693 | 298.15 | 0.298 | 10.719 | -3.196 |
Met.Met.F.Met.Q | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 88 | 44 | 5,206 | 1,657 | -138.89663 | 30.7 | 298.15 | 0.481 | 13.724 | -4.092 |
I.P.L.S.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 84 | 41 | 2,628 | 1,099 | -127.32971 | 29.312 | 298.15 | 0.633 | 12.407 | -3.699 |
S.N.C.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 70 | 38 | 538 | 269 | -119.07261 | 14.907 | 298.15 | 0.523 | 9.092 | -2.711 |
C.A.P.p.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 56 | 29 | 330 | 164 | -90.70556 | 13.812 | 298.15 | 0.601 | 8.129 | -2.424 |
W.Mey.V.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 50 | 5,810 | 2,541 | -150.07989 | 64.301 | 298.15 | 0.29 | 13.472 | -4.017 |
G.P.I.F.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 37 | 937 | 278 | -111.85092 | 22.666 | 298.15 | 0.749 | 10.697 | -3.189 |
Q.P.W.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC1=O | 5 | 84 | 43 | 894 | 230 | -130.26954 | 40.503 | 298.15 | 0.551 | 10.187 | -3.037 |
V.L.y.a.W | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 46 | 2,432 | 1,365 | -137.41401 | 49.111 | 298.15 | 0.417 | 11.483 | -3.424 |
Q.c.Mes.Y.MeA | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CS)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 76 | 40 | 2,146 | 915 | -125.4217 | 32.02 | 298.15 | 0.74 | 11.056 | -3.296 |
V.W.A.L.Met | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 86 | 42 | 6,294 | 2,366 | -128.84517 | 16.525 | 298.15 | 0.747 | 13.575 | -4.047 |
Y.MeC.L.L.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 93 | 45 | 8,756 | 5,485 | -140.35188 | 26.73 | 298.15 | 0.823 | 14.357 | -4.281 |
G.W.F.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 81 | 43 | 2,297 | 1,540 | -127.89215 | 22.238 | 298.15 | 0.774 | 11.085 | -3.305 |
P.G.MeI.C.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 5 | 68 | 33 | 1,523 | 226 | -103.37283 | 36.987 | 298.15 | 0.788 | 10.929 | -3.258 |
F.L.S.C.Mel | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 83 | 40 | 8,801 | 5,804 | -124.34391 | 11.34 | 298.15 | 0.883 | 14.021 | -4.18 |
G.G.F.G.Meq | CN1C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H]1CCC(N)=O | 5 | 61 | 33 | 402 | 161 | -101.35994 | 33.885 | 298.15 | 0.684 | 8.001 | -2.386 |
S.N.F.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 42 | 393 | 311 | -131.08937 | 25.878 | 298.15 | 1.028 | 7.507 | -2.238 |
V.T.MeF.w.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 48 | 1,538 | 579 | -143.90061 | 37.88 | 298.15 | 0.378 | 12.078 | -3.601 |
N.Y.C.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 44 | 1,095 | 774 | -133.9764 | 15.004 | 298.15 | 0.679 | 9.903 | -2.952 |
Y.t.MeG.V.t | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 75 | 38 | 3,136 | 1,303 | -119.74688 | 19.584 | 298.15 | 0.474 | 13.081 | -3.9 |
A.V.c.Meq.MeT | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 74 | 36 | 1,705 | 330 | -115.96249 | 42.983 | 298.15 | 0.501 | 11.198 | -3.339 |
G.a.W.F.Q | C[C@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 43 | 279 | 141 | -127.16613 | 19.492 | 298.15 | 0.545 | 8.634 | -2.574 |
I.I.P.A.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 72 | 33 | 2,447 | 139 | -104.30242 | 65.317 | 298.15 | 0.252 | 12.58 | -3.751 |
I.Mec.G.MeT.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@@H](CS)N(C)C1=O | 5 | 74 | 36 | 3,937 | 1,754 | -115.95221 | 29.434 | 298.15 | 0.824 | 12.134 | -3.618 |
I.Mec.Y.MeY.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 89 | 46 | 6,820 | 3,863 | -140.23725 | 21.423 | 298.15 | 0.977 | 14.18 | -4.228 |
S.Mel.Mel.N.MeA | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 82 | 38 | 6,135 | 1,407 | -122.20364 | 51.545 | 298.15 | 0.515 | 13.528 | -4.033 |
L.P.N.S.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 43 | 1,308 | 728 | -131.15928 | 16.755 | 298.15 | 0.775 | 10.511 | -3.134 |
T.P.Y.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 45 | 1,394 | 299 | -136.80322 | 12.914 | 298.15 | 0.444 | 12.904 | -3.847 |
P.Q.A.G.Mey | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 5 | 72 | 38 | 2,045 | 874 | -117.09932 | 17.561 | 298.15 | 0.755 | 11.92 | -3.554 |
I.W.N.L.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 42 | 3,303 | 1,614 | -128.10307 | 21.82 | 298.15 | 0.642 | 12.448 | -3.711 |
MeF.MeV.MeF.P.C | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 90 | 45 | 3,381 | 484 | -134.1453 | 31.63 | 298.15 | 0.545 | 13.09 | -3.903 |
V.I.Mev.Mev.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 93 | 42 | 4,619 | 437 | -129.7006 | 41.334 | 298.15 | 0.301 | 15.111 | -4.505 |
I.MeC.G.Mel.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)CNC(=O)[C@H](CS)N(C)C1=O | 5 | 84 | 37 | 9,195 | 2,880 | -118.05285 | 22.479 | 298.15 | 0.742 | 14.609 | -4.356 |
A.N.P.L.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 76 | 36 | 2,578 | 473 | -113.97187 | 39.83 | 298.15 | 0.52 | 12.454 | -3.713 |
T.MeG.V.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 73 | 35 | 2,785 | 1,150 | -112.71048 | 48.474 | 298.15 | 0.302 | 11.801 | -3.519 |
MeN.L.I.MeG.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](CS)NC(=O)CN(C)C1=O | 5 | 76 | 36 | 2,071 | 270 | -115.05904 | 31.571 | 298.15 | 0.266 | 12.476 | -3.72 |
Y.L.T.C.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 40 | 2,005 | 1,000 | -124.24661 | 9.297 | 298.15 | 0.593 | 12.544 | -3.74 |
L.P.w.N.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 95 | 51 | 3,494 | 2,556 | -149.73005 | 7.939 | 298.15 | 0.918 | 12.472 | -3.718 |
L.S.C.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](CS)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 35 | 1,872 | 794 | -112.78784 | 33.003 | 298.15 | 0.406 | 11.122 | -3.316 |
G.P.W.I.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 88 | 46 | 4,455 | 2,578 | -136.39609 | 5.235 | 298.15 | 0.823 | 14.224 | -4.241 |
S.V.V.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 83 | 41 | 2,952 | 1,359 | -125.67583 | 38.34 | 298.15 | 0.445 | 12.352 | -3.683 |
L.S.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](CO)NC1=O | 5 | 76 | 37 | 2,352 | 997 | -114.76698 | 60.253 | 298.15 | 0.331 | 11.237 | -3.35 |
a.I.a.I.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC1=O | 5 | 78 | 36 | 1,920 | 439 | -114.98054 | 23.423 | 298.15 | 0.249 | 12.828 | -3.825 |
y.F.V.T.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 42 | 2,628 | 1,202 | -127.40295 | 15.505 | 298.15 | 0.512 | 11.643 | -3.471 |
T.Mes.C.G.f | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 66 | 35 | 1,572 | 802 | -109.40728 | 14.031 | 298.15 | 0.617 | 11.058 | -3.297 |
T.W.C.N.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 74 | 41 | 654 | 507 | -125.99748 | 25.038 | 298.15 | 0.937 | 8.075 | -2.408 |
p.L.F.Y.w | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 98 | 52 | 3,840 | 2,179 | -151.29304 | 19.722 | 298.15 | 1.035 | 12.537 | -3.738 |
V.T.I.a.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC1=O | 5 | 70 | 33 | 1,965 | 821 | -107.11246 | 43.455 | 298.15 | 0.199 | 11.301 | -3.369 |
F.A.Y.MeF.T | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 47 | 2,912 | 1,209 | -139.12243 | 17.515 | 298.15 | 0.688 | 13.532 | -4.035 |
MeT.T.V.W.MeT | CC(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)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 44 | 2,245 | 426 | -136.98428 | 92.05 | 298.15 | 0.183 | 10.318 | -3.076 |
G.P.G.F.MeC | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]1CS | 5 | 62 | 33 | 919 | 400 | -100.27086 | 20.361 | 298.15 | 1.094 | 10.388 | -3.097 |
I.A.A.V.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 66 | 31 | 2,851 | 956 | -99.05832 | 11.088 | 298.15 | 0.521 | 13.468 | -4.015 |
Q.I.MeT.T.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 89 | 41 | 5,452 | 2,257 | -132.60691 | 24.355 | 298.15 | 0.385 | 14.075 | -4.196 |
T.a.MeC.N.MeI | 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)[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 74 | 36 | 1,747 | 208 | -115.95867 | 73.55 | 298.15 | 0.267 | 11.266 | -3.359 |
T.W.P.Mef.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 52 | 2,709 | 874 | -151.27809 | 28.175 | 298.15 | 0.634 | 12.959 | -3.864 |
S.Men.s.S.Meq | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H]1CC(N)=O | 5 | 70 | 37 | 999 | 461 | -120.99504 | 51.468 | 298.15 | 0.7 | 8.03 | -2.394 |
Mel.W.C.Y.MeC | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 92 | 48 | 6,822 | 4,300 | -143.90573 | 4.599 | 298.15 | 0.87 | 14.98 | -4.466 |
N.P.C.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 35 | 1,407 | 638 | -110.95872 | 9.109 | 298.15 | 0.996 | 11.656 | -3.475 |
N.F.Mec.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 48 | 4,549 | 2,860 | -143.07315 | 14.523 | 298.15 | 1.023 | 12.993 | -3.874 |
F.F.MeF.MeF.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 105 | 54 | 3,672 | 703 | -155.36556 | 20.749 | 298.15 | 0.534 | 14.365 | -4.283 |
A.A.C.Meq.V | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 67 | 33 | 2,690 | 985 | -105.55822 | 46.182 | 298.15 | 0.7 | 10.943 | -3.263 |
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