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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
S.T.P.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 61 | 29 | 2,197 | 476 | -93.25875 | 13.488 | 298.15 | 0.764 | 12.763 | -3.805 |
V.N.L.MeC | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N(C)C1=O | 4 | 63 | 30 | 3,511 | 617 | -95.88296 | 15.336 | 298.15 | 0.712 | 13.167 | -3.926 |
L.C.L.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 72 | 34 | 6,070 | 1,787 | -104.27255 | 6.69 | 298.15 | 0.663 | 15.478 | -4.615 |
G.V.Met.c | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 51 | 25 | 1,865 | 354 | -80.77983 | 15.993 | 298.15 | 0.425 | 11.824 | -3.525 |
MeY.T.V.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 76 | 36 | 6,175 | 1,169 | -112.33553 | 17.035 | 298.15 | 0.442 | 15.225 | -4.539 |
Q.P.L.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 31 | 751 | 254 | -96.96052 | 57.862 | 298.15 | 0.649 | 7.627 | -2.274 |
T.Q.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 32 | 1,788 | 485 | -103.0383 | 54.878 | 298.15 | 0.336 | 12.472 | -3.718 |
L.W.S.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 37 | 835 | 510 | -112.99903 | 20.754 | 298.15 | 0.649 | 9.663 | -2.881 |
p.MeG.p.P | CN1CC(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C1=O | 4 | 52 | 26 | 36 | 11 | -79.94748 | 51.496 | 298.15 | 0.427 | 4.932 | -1.471 |
w.V.MeV.MeT | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 76 | 37 | 4,371 | 857 | -112.83126 | 28.722 | 298.15 | 0.52 | 13.776 | -4.107 |
N.Q.W.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 37 | 517 | 516 | -113.15862 | 12.962 | 298.15 | 0.933 | 7.186 | -2.142 |
I.L.L.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 31 | 6,837 | 1,727 | -98.88722 | 15.305 | 298.15 | 0.818 | 14.429 | -4.302 |
L.V.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 30 | 1,885 | 625 | -94.63187 | 75.694 | 298.15 | 0.257 | 12.045 | -3.591 |
P.l.L.w | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 37 | 3,969 | 1,484 | -110.93486 | 6.988 | 298.15 | 0.682 | 15.131 | -4.511 |
N.G.Q.P | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 28 | 145 | 142 | -88.62222 | 22.278 | 298.15 | 0.762 | 5.536 | -1.651 |
MeY.f.MeY.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 88 | 48 | 6,049 | 1,561 | -138.01285 | 14.697 | 298.15 | 0.756 | 13.563 | -4.044 |
MeW.MeY.MeW.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 99 | 55 | 4,721 | 1,451 | -156.66159 | 6.588 | 298.15 | 0.777 | 14.234 | -4.244 |
G.Q.C.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 42 | 23 | 82 | 78 | -73.71311 | 95.41 | 298.15 | 0.169 | 0.659 | -0.197 |
L.T.Mec.t | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 3,469 | 969 | -94.34893 | 20.76 | 298.15 | 0.481 | 13.895 | -4.143 |
S.Y.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 35 | 1,112 | 925 | -109.49277 | 4.782 | 298.15 | 1.038 | 9.52 | -2.838 |
w.T.S.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 56 | 31 | 570 | 373 | -94.73074 | 17.879 | 298.15 | 0.915 | 8.669 | -2.585 |
MeI.P.A.Q | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 63 | 30 | 2,689 | 297 | -94.79015 | 14.225 | 298.15 | 0.648 | 13.516 | -4.03 |
S.MeY.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 33 | 1,948 | 721 | -103.7282 | 25.888 | 298.15 | 0.572 | 11.658 | -3.476 |
C.W.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N1 | 4 | 62 | 35 | 779 | 609 | -101.5691 | 6.631 | 298.15 | 0.985 | 10.069 | -3.002 |
MeL.Mey.Mev.S | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 76 | 36 | 4,988 | 733 | -112.33012 | 34.311 | 298.15 | 0.326 | 14.287 | -4.26 |
G.G.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 4 | 54 | 29 | 451 | 196 | -86.60121 | 20.517 | 298.15 | 0.518 | 9.245 | -2.756 |
C.I.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 2,527 | 1,219 | -114.2369 | 9.572 | 298.15 | 0.91 | 13.337 | -3.976 |
A.F.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 47 | 25 | 151 | 23 | -75.69555 | 63.859 | 298.15 | 0.278 | 7.561 | -2.254 |
Mev.Mec.A.Mec | CC(C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CS)C(=O)N1C | 4 | 57 | 27 | 3,038 | 300 | -86.29198 | 13.481 | 298.15 | 0.468 | 13.51 | -4.028 |
A.C.P.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 59 | 32 | 648 | 413 | -95.176 | 12.867 | 298.15 | 1.044 | 9.756 | -2.909 |
I.T.W.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 79 | 38 | 6,278 | 1,743 | -116.00251 | 12.537 | 298.15 | 0.44 | 14.245 | -4.247 |
T.MeT.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 3,477 | 972 | -94.34835 | 16.58 | 298.15 | 0.622 | 13.017 | -3.881 |
C.C.t.t | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 50 | 26 | 1,585 | 741 | -84.9293 | 15.562 | 298.15 | 1.047 | 11.304 | -3.37 |
P.S.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 28 | 2,060 | 531 | -89.19461 | 29.703 | 298.15 | 0.662 | 11.735 | -3.499 |
c.T.Mec.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 4 | 53 | 27 | 1,939 | 852 | -86.18909 | 7.641 | 298.15 | 0.878 | 12.418 | -3.702 |
T.Mes.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 3,155 | 1,055 | -95.16704 | 13.742 | 298.15 | 0.578 | 13.104 | -3.907 |
N.V.i.MeQ | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 69 | 33 | 1,520 | 396 | -105.46462 | 63.161 | 298.15 | 0.271 | 10.821 | -3.226 |
I.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)NC1=O | 4 | 56 | 26 | 1,875 | 195 | -83.05422 | 23.519 | 298.15 | 0.637 | 13.504 | -4.026 |
MeW.C.Mes.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 66 | 35 | 3,309 | 1,512 | -107.4759 | 11.7 | 298.15 | 0.763 | 13.211 | -3.939 |
G.G.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC1=O | 4 | 40 | 20 | 122 | 20 | -63.9689 | 42.729 | 298.15 | 0.403 | 7.407 | -2.208 |
MeG.G.S.P | CN1CC(=O)NCC(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C1=O | 4 | 42 | 22 | 66 | 24 | -70.19588 | 57.386 | 298.15 | 0.387 | 4.584 | -1.367 |
W.V.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 37 | 1,795 | 804 | -112.0995 | 38.69 | 298.15 | 0.596 | 11.771 | -3.509 |
T.Mev.Q.MeW | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 77 | 39 | 4,723 | 1,161 | -119.33394 | 19.377 | 298.15 | 0.521 | 13.502 | -4.026 |
F.F.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 34 | 1,091 | 269 | -100.08231 | 27.746 | 298.15 | 0.689 | 11.609 | -3.461 |
F.W.Men.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CC(N)=O | 4 | 85 | 48 | 3,117 | 2,206 | -136.94806 | 2.233 | 298.15 | 1.05 | 13.252 | -3.951 |
W.Q.V.MeQ | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 77 | 40 | 5,489 | 3,313 | -121.75969 | 19.785 | 298.15 | 1.13 | 12.958 | -3.863 |
A.V.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 26 | 1,173 | 143 | -83.8731 | 45.008 | 298.15 | 0.414 | 12.037 | -3.589 |
V.s.S.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O | 4 | 48 | 24 | 609 | 134 | -78.43642 | 79.225 | 298.15 | 0.399 | 8.112 | -2.419 |
G.G.Y.P | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN1 | 4 | 49 | 27 | 95 | 58 | -81.92703 | 37.049 | 298.15 | 0.686 | 5.648 | -1.684 |
Y.G.MeN.Y | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CC(N)=O | 4 | 66 | 37 | 1,340 | 488 | -111.56216 | 10.216 | 298.15 | 0.546 | 10.495 | -3.129 |
N.Met.Met.S | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 59 | 30 | 2,715 | 656 | -98.48996 | 38.745 | 298.15 | 0.478 | 11.443 | -3.412 |
Q.A.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 48 | 25 | 1,656 | 534 | -80.047 | 14.073 | 298.15 | 1.008 | 11.139 | -3.321 |
I.W.F.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 87 | 47 | 2,086 | 1,291 | -133.62528 | 15.06 | 298.15 | 0.878 | 12.08 | -3.602 |
A.V.P.MeV | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 27 | 1,256 | 22 | -85.1339 | 15.346 | 298.15 | 0.516 | 13.261 | -3.954 |
F.Q.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 33 | 1,317 | 641 | -102.16918 | 16.305 | 298.15 | 0.711 | 9.545 | -2.846 |
S.l.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 56 | 26 | 1,962 | 354 | -83.87228 | 20.919 | 298.15 | 0.584 | 12.626 | -3.765 |
MeQ.A.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 57 | 28 | 1,872 | 332 | -90.36444 | 17.856 | 298.15 | 0.576 | 12.108 | -3.61 |
Q.A.L.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 65 | 30 | 3,328 | 505 | -95.80315 | 51.826 | 298.15 | 0.492 | 12.997 | -3.875 |
S.W.A.T | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 32 | 613 | 280 | -97.90012 | 28.432 | 298.15 | 0.725 | 9.292 | -2.77 |
w.V.Q.T | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 1,761 | 849 | -113.00351 | 44.633 | 298.15 | 0.6 | 9.927 | -2.96 |
A.C.S.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 28 | 595 | 278 | -86.16895 | 19.038 | 298.15 | 0.604 | 8.879 | -2.647 |
Met.I.S.p | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 61 | 29 | 3,175 | 643 | -93.25731 | 20.12 | 298.15 | 0.533 | 12.249 | -3.652 |
G.Y.MeN.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 64 | 33 | 1,851 | 401 | -102.1018 | 26.804 | 298.15 | 0.578 | 12.021 | -3.584 |
s.MeA.MeW.s | C[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N1C | 4 | 62 | 33 | 1,562 | 444 | -101.06067 | 21.8 | 298.15 | 0.449 | 11.076 | -3.302 |
t.F.T.T | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 32 | 1,486 | 343 | -100.56363 | 43.332 | 298.15 | 0.546 | 11.047 | -3.294 |
p.MeF.l.MeS | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CO)N(C)C1=O | 4 | 70 | 34 | 3,388 | 429 | -104.07906 | 23.435 | 298.15 | 0.649 | 13.658 | -4.072 |
P.MeY.MeY.N | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 76 | 41 | 2,449 | 588 | -123.22671 | 7.574 | 298.15 | 0.794 | 13.293 | -3.963 |
I.Q.A.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 2,090 | 727 | -90.36421 | 19.455 | 298.15 | 0.632 | 10.752 | -3.206 |
N.Y.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 34 | 1,730 | 575 | -105.26887 | 36.232 | 298.15 | 0.65 | 11.47 | -3.42 |
L.C.q.q | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 32 | 1,602 | 974 | -102.37938 | 23.374 | 298.15 | 0.816 | 9.986 | -2.977 |
L.t.W.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 71 | 36 | 2,545 | 863 | -108.66434 | 17.814 | 298.15 | 0.746 | 12.152 | -3.623 |
Y.N.w.w | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 48 | 1,072 | 876 | -137.8648 | 9.151 | 298.15 | 1.111 | 9.85 | -2.937 |
C.P.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 64 | 32 | 2,750 | 992 | -96.93423 | 17.851 | 298.15 | 1.065 | 12.083 | -3.603 |
I.Q.S.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 485 | 142 | -103.19953 | 43.063 | 298.15 | 0.533 | 7.827 | -2.334 |
MeS.V.Y.Mef | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 38 | 4,251 | 1,074 | -114.5511 | 15.961 | 298.15 | 0.686 | 15.125 | -4.509 |
MeT.Mew.y.C | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 76 | 41 | 3,008 | 1,586 | -122.37621 | 35.565 | 298.15 | 0.919 | 11.361 | -3.387 |
Men.Mef.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 73 | 36 | 3,695 | 641 | -109.67626 | 33.643 | 298.15 | 0.632 | 12.882 | -3.841 |
Mes.f.MeV.c | CC(C)[C@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 64 | 32 | 2,835 | 387 | -98.83544 | 19.305 | 298.15 | 0.428 | 13.428 | -4.004 |
F.S.Mew.P | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 72 | 39 | 1,706 | 809 | -114.04488 | 14.86 | 298.15 | 0.999 | 10.696 | -3.189 |
G.L.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 32 | 1,753 | 380 | -98.77234 | 18.75 | 298.15 | 0.585 | 13.192 | -3.933 |
I.T.F.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 30 | 1,022 | 240 | -92.42797 | 37.593 | 298.15 | 0.455 | 11.026 | -3.287 |
q.q.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 68 | 36 | 1,079 | 610 | -111.75535 | 47.566 | 298.15 | 0.894 | 8.028 | -2.393 |
I.L.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 29 | 1,574 | 650 | -92.36072 | 36.427 | 298.15 | 0.579 | 11.059 | -3.297 |
S.W.N.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 40 | 1,186 | 1,021 | -119.29273 | 16.912 | 298.15 | 1.346 | 9.416 | -2.808 |
F.Mec.S.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 67 | 33 | 3,385 | 479 | -102.00346 | 19.984 | 298.15 | 0.366 | 13.531 | -4.034 |
Q.G.S.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 46 | 25 | 128 | 126 | -80.94425 | 49.009 | 298.15 | 0.676 | 3.681 | -1.097 |
P.I.C.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 33 | 2,022 | 775 | -101.00948 | 20.802 | 298.15 | 0.838 | 11.43 | -3.408 |
s.t.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 1,582 | 506 | -97.59858 | 37.088 | 298.15 | 0.572 | 10.028 | -2.99 |
I.G.MeG.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)CNC1=O | 4 | 50 | 24 | 310 | 28 | -75.62882 | 52.513 | 298.15 | 0.516 | 9.483 | -2.827 |
A.C.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 1,378 | 403 | -92.51901 | 14.304 | 298.15 | 0.558 | 12.342 | -3.68 |
Q.I.Q.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 918 | 441 | -102.37949 | 40.573 | 298.15 | 0.687 | 8.461 | -2.523 |
L.MeL.V.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 79 | 33 | 9,973 | 858 | -105.14091 | 15.074 | 298.15 | 0.59 | 16.134 | -4.81 |
MeY.w.MeV.P | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 81 | 42 | 3,828 | 817 | -123.5631 | 15.951 | 298.15 | 0.567 | 13.804 | -4.116 |
T.V.W.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 32 | 784 | 315 | -97.0048 | 29.958 | 298.15 | 0.499 | 10.114 | -3.016 |
Y.Meq.t.I | 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](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 37 | 1,883 | 647 | -115.66665 | 55.342 | 298.15 | 0.294 | 11.407 | -3.401 |
N.Men.MeA.G | C[C@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 51 | 27 | 481 | 38 | -86.46046 | 55.456 | 298.15 | 0.103 | 7.988 | -2.382 |
MeN.P.F.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CC(N)=O | 4 | 62 | 33 | 268 | 78 | -101.07844 | 54.762 | 298.15 | 0.635 | 6.885 | -2.053 |
Q.N.Mew.C | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 38 | 1,099 | 777 | -115.50758 | 14.458 | 298.15 | 0.985 | 9.327 | -2.781 |
T.N.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 29 | 1,086 | 394 | -94.43176 | 29.818 | 298.15 | 0.634 | 11.074 | -3.302 |
V.Q.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 35 | 2,951 | 803 | -107.52622 | 42.298 | 298.15 | 0.614 | 11.828 | -3.527 |
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