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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
N.V.G.Y | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 58 | 31 | 718 | 191 | -95.76783 | 28.085 | 298.15 | 0.318 | 8.523 | -2.541 |
C.F.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 29 | 321 | 223 | -88.60035 | 42.113 | 298.15 | 0.852 | 5.95 | -1.774 |
Q.N.Mec.V | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 805 | 232 | -99.21445 | 44.46 | 298.15 | 0.421 | 9.249 | -2.758 |
G.Mec.q.Mec | CN1C(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1CS | 4 | 52 | 27 | 805 | 230 | -86.45805 | 19.17 | 298.15 | 0.49 | 9.289 | -2.77 |
L.T.MeT.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 1,978 | 465 | -95.16926 | 35.708 | 298.15 | 0.407 | 12.741 | -3.799 |
Mel.P.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 65 | 29 | 3,636 | 393 | -91.46408 | 9.248 | 298.15 | 0.648 | 14.709 | -4.386 |
Mey.S.V.C | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 62 | 32 | 2,620 | 817 | -99.74605 | 14.672 | 298.15 | 0.505 | 12.325 | -3.675 |
A.l.V.S | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 1,334 | 125 | -83.87607 | 24.391 | 298.15 | 0.49 | 12.33 | -3.676 |
G.p.c.F | O=C1NCC(=O)N2CCC[C@@H]2C(=O)N[C@H](CS)C(=O)N[C@H]1Cc1ccccc1 | 4 | 52 | 28 | 231 | 132 | -84.26277 | 23.453 | 298.15 | 0.828 | 7.035 | -2.098 |
Y.W.G.C | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N1 | 4 | 63 | 36 | 968 | 727 | -105.64693 | 5.235 | 298.15 | 1.095 | 10.908 | -3.252 |
L.Mes.N.MeC | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 61 | 30 | 1,643 | 233 | -96.77883 | 42.475 | 298.15 | 0.465 | 11.068 | -3.3 |
Q.N.MeV.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 33 | 2,060 | 798 | -105.46377 | 56.573 | 298.15 | 0.416 | 11.349 | -3.384 |
T.I.Y.n | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 2,301 | 1,043 | -109.33392 | 22.057 | 298.15 | 0.823 | 12.14 | -3.62 |
W.C.i.MeQ | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 74 | 38 | 1,639 | 810 | -115.34735 | 45.679 | 298.15 | 0.468 | 9.668 | -2.883 |
L.W.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 81 | 38 | 3,053 | 1,258 | -115.1067 | 81.125 | 298.15 | 0.181 | 13.228 | -3.944 |
G.Meq.F.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 4 | 61 | 32 | 1,107 | 283 | -98.92191 | 46.657 | 298.15 | 0.775 | 9.851 | -2.937 |
G.Q.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 67 | 35 | 2,555 | 1,568 | -105.76434 | 14.218 | 298.15 | 0.936 | 11.377 | -3.392 |
L.Y.G.q | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 33 | 1,987 | 877 | -102.09962 | 15.981 | 298.15 | 0.598 | 11.148 | -3.324 |
C.C.q.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 28 | 2,313 | 1,598 | -90.5258 | 6.718 | 298.15 | 1.213 | 11.613 | -3.462 |
Men.I.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](C)NC1=O | 4 | 65 | 30 | 2,972 | 341 | -95.80245 | 35.517 | 298.15 | 0.438 | 13.175 | -3.928 |
Meq.F.W.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CCC(N)=O | 4 | 75 | 41 | 2,145 | 1,404 | -121.54846 | 14.785 | 298.15 | 0.91 | 10.405 | -3.102 |
MeL.A.Meq.Y | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 73 | 36 | 6,263 | 1,265 | -111.60099 | 10.921 | 298.15 | 0.901 | 14.107 | -4.206 |
C.A.a.N | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O | 4 | 45 | 24 | 417 | 101 | -76.88473 | 81.43 | 298.15 | 0.427 | 6.204 | -1.85 |
A.Mef.Mef.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 77 | 41 | 2,535 | 363 | -119.046 | 14.008 | 298.15 | 0.646 | 13.871 | -4.136 |
W.G.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 34 | 1,063 | 623 | -102.59714 | 19.865 | 298.15 | 0.977 | 10.85 | -3.235 |
F.C.P.C | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccccc1 | 4 | 56 | 30 | 557 | 385 | -90.68097 | 27.202 | 298.15 | 1.008 | 7.343 | -2.189 |
s.Y.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC1=O | 4 | 58 | 30 | 1,262 | 425 | -93.33632 | 20.598 | 298.15 | 0.666 | 10.598 | -3.16 |
I.F.Mev.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 35 | 3,024 | 621 | -107.52308 | 39.661 | 298.15 | 0.367 | 13.31 | -3.968 |
I.L.G.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 64 | 28 | 3,118 | 448 | -89.3079 | 26.414 | 298.15 | 0.566 | 14.369 | -4.284 |
V.I.I.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 68 | 30 | 2,835 | 440 | -96.53669 | 41.599 | 298.15 | 0.357 | 12.462 | -3.716 |
I.S.S.Men | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 2,323 | 848 | -94.42321 | 18.293 | 298.15 | 0.658 | 11.205 | -3.341 |
A.P.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 28 | 2,532 | 447 | -88.29733 | 19.369 | 298.15 | 0.739 | 12.739 | -3.798 |
q.l.F.A | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 33 | 2,932 | 787 | -101.19115 | 28.241 | 298.15 | 0.762 | 11.885 | -3.544 |
V.l.A.T | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 1,518 | 112 | -87.04795 | 36.964 | 298.15 | 0.374 | 12.923 | -3.853 |
S.I.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 48 | 24 | 840 | 300 | -77.61317 | 15.678 | 298.15 | 0.7 | 10.153 | -3.027 |
W.N.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 35 | 1,709 | 872 | -105.76575 | 24.113 | 298.15 | 0.607 | 11.089 | -3.306 |
I.Mey.Meq.Meq | CC[C@H](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](Cc2ccc(O)cc2)N(C)C1=O | 4 | 83 | 41 | 7,911 | 2,343 | -127.5897 | 6.07 | 298.15 | 0.941 | 15.027 | -4.48 |
q.F.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 68 | 36 | 595 | 297 | -111.75745 | 61.573 | 298.15 | 0.609 | 6.564 | -1.957 |
Men.Mey.S.Men | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 4 | 69 | 37 | 682 | 109 | -115.82625 | 52.813 | 298.15 | 0.294 | 9.14 | -2.725 |
V.V.T.P | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 28 | 1,915 | 289 | -89.2001 | 32.516 | 298.15 | 0.613 | 12.618 | -3.762 |
N.V.MeL.Q | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 69 | 33 | 1,363 | 336 | -105.46667 | 34.674 | 298.15 | 0.314 | 11.834 | -3.528 |
MeI.l.n.MeF | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 78 | 37 | 6,838 | 1,407 | -113.85264 | 30.877 | 298.15 | 0.537 | 13.568 | -4.045 |
A.A.Y.P | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 29 | 330 | 69 | -88.26438 | 40.011 | 298.15 | 0.696 | 9.246 | -2.757 |
f.i.N.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 67 | 34 | 1,269 | 263 | -103.35331 | 49.694 | 298.15 | 0.738 | 9.371 | -2.794 |
y.i.S.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](CO)NC1=O | 4 | 68 | 35 | 2,595 | 1,737 | -109.32852 | 7.945 | 298.15 | 0.703 | 11.752 | -3.504 |
V.C.S.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 28 | 1,000 | 446 | -90.44495 | 23.756 | 298.15 | 0.646 | 9.151 | -2.728 |
V.W.W.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 46 | 1,455 | 795 | -130.45909 | 31.146 | 298.15 | 0.813 | 10.782 | -3.215 |
F.I.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 1,749 | 792 | -95.6673 | 8.409 | 298.15 | 0.589 | 11.829 | -3.527 |
L.Mew.Mec.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 70 | 35 | 4,106 | 963 | -105.68341 | 24.986 | 298.15 | 0.572 | 13.347 | -3.979 |
G.A.F.C | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 48 | 26 | 329 | 148 | -78.93932 | 15.068 | 298.15 | 0.351 | 8.498 | -2.534 |
G.Mei.A.MeQ | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 4 | 59 | 28 | 1,895 | 191 | -89.46328 | 42.136 | 298.15 | 0.324 | 11.712 | -3.492 |
L.T.Meq.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 32 | 4,160 | 1,307 | -103.03644 | 38.111 | 298.15 | 0.41 | 12.279 | -3.661 |
V.W.A.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 1,677 | 437 | -98.26416 | 33.31 | 298.15 | 0.908 | 11.27 | -3.36 |
P.W.MeQ.N | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 4 | 72 | 39 | 894 | 546 | -117.5911 | 13.268 | 298.15 | 0.762 | 8.751 | -2.609 |
Q.Met.Y.F | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 75 | 40 | 1,123 | 434 | -121.05881 | 34.182 | 298.15 | 0.532 | 10.387 | -3.097 |
i.N.a.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)NC1=O | 4 | 60 | 30 | 2,565 | 922 | -95.96939 | 27.89 | 298.15 | 0.711 | 10.867 | -3.24 |
G.T.Q.S | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 49 | 26 | 433 | 247 | -84.92981 | 38.133 | 298.15 | 0.727 | 6.534 | -1.948 |
Y.N.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 40 | 1,151 | 911 | -120.31674 | 19.12 | 298.15 | 0.956 | 9.241 | -2.755 |
N.L.N.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 31 | 2,923 | 919 | -99.12948 | 14.917 | 298.15 | 0.805 | 12.323 | -3.674 |
s.C.P.P | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H]1CO | 4 | 50 | 26 | 232 | 231 | -81.92764 | 19.728 | 298.15 | 0.843 | 6.051 | -1.804 |
W.n.n.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 37 | 958 | 702 | -113.16092 | 19.823 | 298.15 | 1.138 | 9.212 | -2.746 |
G.P.G.t | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 42 | 22 | 154 | 69 | -70.19336 | 38.247 | 298.15 | 0.402 | 5.439 | -1.622 |
Met.P.MeF.MeA | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 67 | 33 | 1,930 | 93 | -100.91254 | 38.922 | 298.15 | 0.284 | 13.474 | -4.017 |
G.Mei.A.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N1C | 4 | 58 | 26 | 1,839 | 163 | -82.96898 | 55.527 | 298.15 | 0.347 | 12.802 | -3.817 |
Mel.S.G.A | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1C | 4 | 50 | 24 | 1,260 | 95 | -77.53624 | 28.885 | 298.15 | 0.372 | 11.975 | -3.57 |
L.L.MeW.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 84 | 39 | 7,838 | 3,281 | -118.27029 | 23.812 | 298.15 | 0.721 | 14.705 | -4.384 |
Y.i.C.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 32 | 1,889 | 850 | -99.74873 | 10.337 | 298.15 | 0.793 | 12.544 | -3.74 |
F.N.f.C | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 65 | 36 | 1,037 | 566 | -106.65767 | 19.944 | 298.15 | 1.246 | 10.132 | -3.021 |
V.I.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 70 | 30 | 3,638 | 150 | -95.64396 | 23.555 | 298.15 | 0.577 | 15.092 | -4.5 |
W.I.L.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 86 | 44 | 2,316 | 1,182 | -128.23715 | 48.935 | 298.15 | 0.507 | 11.665 | -3.478 |
Y.MeW.MeT.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 2,368 | 597 | -119.13164 | 12.666 | 298.15 | 0.703 | 13.215 | -3.94 |
G.Mel.Q.MeV | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)N1C | 4 | 65 | 30 | 3,261 | 233 | -95.80222 | 30.718 | 298.15 | 0.403 | 12.659 | -3.774 |
I.W.p.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 36 | 2,307 | 1,011 | -106.75373 | 10.279 | 298.15 | 1.101 | 12.572 | -3.748 |
MeV.Y.A.T | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 32 | 2,003 | 363 | -99.6718 | 20.868 | 298.15 | 0.411 | 12.653 | -3.772 |
G.A.Mev.f | CC(C)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](C)C(=O)N1C | 4 | 56 | 28 | 661 | 22 | -85.1949 | 41.274 | 298.15 | 0.128 | 11.252 | -3.355 |
p.s.I.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 66 | 30 | 2,716 | 668 | -95.51837 | 22.455 | 298.15 | 0.604 | 12.404 | -3.698 |
Y.Men.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 33 | 2,811 | 937 | -102.99701 | 5.995 | 298.15 | 0.687 | 13.133 | -3.916 |
I.S.A.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 29 | 3,143 | 830 | -93.53023 | 33.001 | 298.15 | 0.385 | 11.134 | -3.32 |
V.L.A.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 1,318 | 116 | -87.04462 | 34.143 | 298.15 | 0.275 | 12.498 | -3.726 |
N.MeC.MeC.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 64 | 31 | 3,961 | 770 | -99.12466 | 22.787 | 298.15 | 0.471 | 13.416 | -4 |
C.l.C.F | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 2,583 | 1,012 | -94.85448 | 5.219 | 298.15 | 0.961 | 14.021 | -4.18 |
L.MeS.Y.MeS | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C1=O | 4 | 68 | 34 | 3,270 | 937 | -106.89474 | 17.497 | 298.15 | 0.595 | 13.341 | -3.978 |
I.Mey.MeQ.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](Cc2ccc(O)cc2)N(C)C1=O | 4 | 74 | 37 | 2,623 | 1,134 | -114.8431 | 19.628 | 298.15 | 0.364 | 11.874 | -3.54 |
N.I.P.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 598 | 256 | -101.28721 | 31.604 | 298.15 | 0.674 | 8.91 | -2.656 |
Y.A.l.A | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 1,529 | 260 | -92.44367 | 9.515 | 298.15 | 0.385 | 13.383 | -3.99 |
Q.W.L.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 38 | 3,510 | 2,053 | -115.26766 | 26.652 | 298.15 | 0.582 | 12.305 | -3.669 |
P.N.Y.G | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 31 | 175 | 96 | -94.75924 | 26.258 | 298.15 | 0.722 | 6.453 | -1.924 |
A.P.T.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 31 | 805 | 167 | -95.49732 | 10.09 | 298.15 | 0.579 | 11.258 | -3.357 |
G.Mei.C.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 4 | 51 | 25 | 2,060 | 618 | -79.95835 | 23.538 | 298.15 | 0.835 | 11.983 | -3.573 |
c.Mew.c.P | CN1C(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 63 | 34 | 1,807 | 1,161 | -101.58715 | 2.633 | 298.15 | 1.032 | 12.868 | -3.837 |
Q.C.F.MeV | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 67 | 34 | 989 | 258 | -104.43967 | 57.894 | 298.15 | 0.161 | 9.396 | -2.802 |
s.F.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 32 | 1,148 | 437 | -98.92092 | 24.266 | 298.15 | 0.682 | 10.837 | -3.231 |
C.Mef.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 74 | 38 | 4,140 | 1,550 | -113.73738 | 8.975 | 298.15 | 0.718 | 14.659 | -4.371 |
G.MeY.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 4 | 69 | 33 | 3,573 | 857 | -101.93489 | 14.877 | 298.15 | 0.618 | 14.407 | -4.295 |
Y.MeS.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 39 | 3,361 | 1,338 | -118.63259 | 8.227 | 298.15 | 0.751 | 14.021 | -4.18 |
F.F.Q.MeY | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 81 | 44 | 3,736 | 1,657 | -128.70896 | 9.616 | 298.15 | 0.596 | 12.497 | -3.726 |
C.MeW.C.G | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 56 | 31 | 1,336 | 873 | -93.09264 | 3.321 | 298.15 | 0.915 | 12.015 | -3.582 |
A.Q.Mel.MeC | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 63 | 30 | 2,262 | 335 | -95.87823 | 46.256 | 298.15 | 0.579 | 10.849 | -3.235 |
I.V.L.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 2,217 | 373 | -93.37232 | 43.658 | 298.15 | 0.469 | 13.331 | -3.975 |
MeL.Y.Q.P | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 74 | 37 | 5,618 | 1,506 | -113.76395 | 21.03 | 298.15 | 0.756 | 12.177 | -3.631 |
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