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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeQ.W.MeG.L.N | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 87 | 45 | 3,518 | 1,877 | -137.76894 | 46.795 | 298.15 | 0.534 | 11.292 | -3.367 |
Q.A.S.Q.T | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 36 | 206 | 81 | -116.94048 | 65.156 | 298.15 | 0.406 | 6.579 | -1.961 |
T.P.F.MeQ.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 40 | 1,243 | 280 | -123.42175 | 18.802 | 298.15 | 0.471 | 11.959 | -3.566 |
Y.Mec.I.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 92 | 48 | 4,103 | 1,506 | -142.81281 | 52.003 | 298.15 | 0.848 | 11.021 | -3.286 |
C.MeQ.Q.MeW.S | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 5 | 86 | 46 | 1,449 | 840 | -141.91435 | 23.556 | 298.15 | 0.746 | 9.737 | -2.903 |
V.MeC.A.Y.Mec | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C1=O | 5 | 75 | 38 | 5,030 | 1,855 | -118.1059 | 28.244 | 298.15 | 0.756 | 13.721 | -4.091 |
L.I.L.y.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 88 | 41 | 8,447 | 3,960 | -127.4478 | 10.992 | 298.15 | 0.947 | 15.115 | -4.507 |
L.F.W.Q.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 48 | 2,825 | 1,708 | -143.07657 | 9.591 | 298.15 | 0.638 | 12.421 | -3.703 |
Mec.W.S.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 5 | 79 | 41 | 2,688 | 1,744 | -126.65079 | 15.379 | 298.15 | 0.951 | 11.842 | -3.531 |
T.I.N.T.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 85 | 44 | 1,285 | 498 | -136.24101 | 56.678 | 298.15 | 0.41 | 10.938 | -3.261 |
MeW.L.A.Q.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 83 | 42 | 2,578 | 904 | -128.10832 | 51.989 | 298.15 | 0.626 | 11.044 | -3.293 |
f.Q.Mey.Mes.A | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 85 | 45 | 1,013 | 225 | -137.06489 | 47.629 | 298.15 | 0.321 | 11.122 | -3.316 |
W.G.Y.T.q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 83 | 46 | 936 | 555 | -138.47583 | 29.649 | 298.15 | 0.869 | 9.454 | -2.819 |
T.S.Mey.f.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 89 | 48 | 1,800 | 903 | -143.18567 | 41.243 | 298.15 | 0.493 | 10.831 | -3.229 |
C.C.S.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 63 | 32 | 3,750 | 2,564 | -103.2769 | 6.546 | 298.15 | 1.135 | 13.344 | -3.978 |
s.W.Mes.Mes.V | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC1=O | 5 | 79 | 41 | 2,253 | 1,152 | -127.46946 | 22.025 | 298.15 | 0.399 | 12.107 | -3.61 |
S.I.N.A.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 37 | 1,944 | 520 | -119.20003 | 61.834 | 298.15 | 0.45 | 10.655 | -3.177 |
Q.I.Q.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 42 | 5,909 | 2,667 | -134.13734 | 58.665 | 298.15 | 0.281 | 14.215 | -4.238 |
P.S.W.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 49 | 1,087 | 603 | -144.13542 | 15.154 | 298.15 | 0.74 | 10.592 | -3.158 |
N.MeC.G.W.Q | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]1CS | 5 | 76 | 42 | 264 | 138 | -128.35433 | 43.216 | 298.15 | 0.747 | 6.353 | -1.894 |
Mev.T.q.L.p | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 83 | 39 | 2,328 | 989 | -124.37366 | 76.05 | 298.15 | 0.184 | 12.045 | -3.591 |
Mec.T.I.MeI.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 83 | 39 | 2,945 | 420 | -125.45584 | 37.878 | 298.15 | 0.426 | 12.196 | -3.636 |
L.L.n.s.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 73 | 35 | 2,592 | 1,069 | -112.70877 | 29.951 | 298.15 | 0.574 | 12.668 | -3.777 |
G.W.Y.G.l | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 78 | 42 | 1,445 | 1,021 | -124.74054 | 25.043 | 298.15 | 0.409 | 9.623 | -2.869 |
T.Q.G.T.S | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 63 | 33 | 423 | 172 | -108.17493 | 27.973 | 298.15 | 0.406 | 8.654 | -2.58 |
Y.Mei.Met.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 101 | 46 | 13,503 | 4,621 | -144.17557 | 15.164 | 298.15 | 0.554 | 16.312 | -4.863 |
N.S.C.C.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 61 | 33 | 504 | 502 | -105.51807 | 16.473 | 298.15 | 1.17 | 7.506 | -2.238 |
s.MeS.Y.Y.S | CN1C(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO | 5 | 78 | 43 | 2,143 | 1,453 | -133.2669 | 5.503 | 298.15 | 1.053 | 12.043 | -3.591 |
C.Mey.P.V.A | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 75 | 38 | 1,886 | 576 | -117.02014 | 24.092 | 298.15 | 0.557 | 11.755 | -3.505 |
F.Y.C.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 44 | 3,571 | 2,084 | -133.07528 | 11.926 | 298.15 | 1.091 | 13.502 | -4.026 |
G.I.L.V.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 75 | 35 | 3,460 | 1,156 | -111.80843 | 14.064 | 298.15 | 0.504 | 12.59 | -3.754 |
S.T.V.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 33 | 1,771 | 411 | -107.11528 | 63.891 | 298.15 | 0.361 | 10.804 | -3.221 |
Y.Q.C.G.Mec | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS | 5 | 70 | 38 | 907 | 578 | -118.26805 | 24.773 | 298.15 | 0.856 | 8.394 | -2.503 |
T.Y.T.P.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 37 | 1,310 | 624 | -115.56579 | 16.802 | 298.15 | 0.857 | 10.766 | -3.21 |
I.N.C.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 33 | 1,603 | 910 | -104.54306 | 23.208 | 298.15 | 0.861 | 10.152 | -3.027 |
N.Y.P.P.C | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 40 | 804 | 582 | -122.50671 | 20.025 | 298.15 | 0.873 | 7.5 | -2.236 |
F.Men.Q.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 42 | 922 | 400 | -131.8244 | 30.268 | 298.15 | 0.606 | 10.146 | -3.025 |
F.N.T.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 44 | 2,201 | 1,029 | -133.88731 | 13.298 | 298.15 | 0.662 | 11.853 | -3.534 |
a.Q.T.a.L | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC1=O | 5 | 70 | 34 | 1,951 | 552 | -109.55131 | 29.117 | 298.15 | 0.63 | 11.622 | -3.465 |
N.F.G.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 67 | 35 | 1,455 | 650 | -107.6924 | 12.789 | 298.15 | 0.728 | 11.902 | -3.548 |
S.G.L.Q.W | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 41 | 1,317 | 629 | -125.83815 | 18.21 | 298.15 | 0.858 | 10.622 | -3.167 |
MeS.f.Men.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 5 | 84 | 42 | 3,690 | 1,072 | -131.66231 | 35.993 | 298.15 | 0.541 | 12.709 | -3.789 |
A.F.F.N.Meq | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 45 | 575 | 175 | -135.4211 | 31.011 | 298.15 | 0.271 | 9.461 | -2.821 |
Mec.F.G.MeQ.MeG | CN1CC(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)[C@@H](CCC(N)=O)C1=O | 5 | 71 | 37 | 2,375 | 909 | -114.10666 | 44.673 | 298.15 | 0.595 | 11.199 | -3.339 |
W.P.f.f.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1CO | 5 | 89 | 49 | 1,767 | 1,229 | -141.77502 | 4.102 | 298.15 | 1.02 | 11.143 | -3.322 |
V.L.G.N.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 77 | 39 | 2,786 | 1,563 | -121.2736 | 9.449 | 298.15 | 0.649 | 12.701 | -3.787 |
T.N.S.Q.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 38 | 178 | 124 | -123.43652 | 27.334 | 298.15 | 0.281 | 5.701 | -1.7 |
S.C.Y.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 40 | 1,833 | 1,140 | -121.14238 | 9.365 | 298.15 | 0.681 | 10.548 | -3.145 |
V.S.F.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 39 | 1,214 | 319 | -121.26489 | 61.374 | 298.15 | 0.398 | 10.264 | -3.06 |
n.n.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](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 70 | 39 | 251 | 140 | -125.87232 | 22.442 | 298.15 | 0.581 | 7.096 | -2.116 |
S.W.A.V.N | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 40 | 1,254 | 603 | -122.671 | 38.58 | 298.15 | 0.621 | 10.52 | -3.137 |
s.N.s.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 61 | 34 | 195 | 195 | -110.68224 | 59.285 | 298.15 | 0.784 | 3.665 | -1.093 |
V.MeY.P.Y.q | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 92 | 48 | 2,926 | 1,572 | -145.56443 | 24.415 | 298.15 | 0.834 | 11.291 | -3.366 |
Q.T.I.F.A | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 40 | 1,301 | 417 | -124.43466 | 40.603 | 298.15 | 0.445 | 11.904 | -3.549 |
W.V.C.N.Men | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 82 | 44 | 1,465 | 553 | -134.68668 | 12.99 | 298.15 | 0.755 | 12.094 | -3.606 |
Q.W.W.F.A | 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](CCC(N)=O)NC1=O | 5 | 95 | 53 | 1,883 | 1,345 | -152.95982 | 18.951 | 298.15 | 0.923 | 9.954 | -2.968 |
P.MeW.Y.C.MeW | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 100 | 55 | 3,947 | 2,246 | -159.10437 | 8.147 | 298.15 | 0.871 | 13.403 | -3.996 |
I.I.V.S.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 75 | 34 | 3,441 | 984 | -109.37684 | 63.848 | 298.15 | 0.243 | 12.294 | -3.665 |
T.n.P.Mef.n | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 79 | 42 | 1,205 | 470 | -129.92166 | 41.231 | 298.15 | 0.488 | 9.136 | -2.724 |
Q.T.A.Mec.Men | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 72 | 37 | 1,849 | 605 | -119.28745 | 41.212 | 298.15 | 0.486 | 11.235 | -3.35 |
N.V.A.MeQ.G | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 5 | 67 | 34 | 1,858 | 459 | -108.80409 | 20.772 | 298.15 | 0.52 | 12.091 | -3.605 |
Q.W.C.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 46 | 1,984 | 1,141 | -141.01922 | 9.543 | 298.15 | 0.858 | 11.907 | -3.55 |
f.Y.P.Mel.N | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 91 | 47 | 3,366 | 1,476 | -141.49196 | 26.953 | 298.15 | 0.776 | 12.087 | -3.604 |
A.l.n.t.MeQ | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 77 | 38 | 3,041 | 961 | -122.37199 | 38.484 | 298.15 | 0.533 | 12.301 | -3.668 |
I.N.L.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 82 | 38 | 3,747 | 1,597 | -121.38727 | 42.187 | 298.15 | 0.433 | 12.306 | -3.669 |
Y.Q.Mew.MeQ.Mew | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 112 | 61 | 3,521 | 2,235 | -179.36517 | 18.392 | 298.15 | 0.589 | 12.852 | -3.832 |
P.F.Mev.P.Mes | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 81 | 40 | 2,264 | 377 | -122.24777 | 52.067 | 298.15 | 0.526 | 12.369 | -3.688 |
I.Mef.Mei.Mes.N | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 92 | 44 | 3,586 | 578 | -137.08569 | 42.225 | 298.15 | 0.274 | 13.627 | -4.063 |
N.Q.P.G.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 40 | 256 | 179 | -123.59622 | 57.552 | 298.15 | 0.841 | 5.294 | -1.578 |
MeC.T.S.Mev.S | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 69 | 34 | 3,329 | 921 | -111.25264 | 28.953 | 298.15 | 0.609 | 11.964 | -3.567 |
n.Q.MeQ.MeC.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 84 | 42 | 1,946 | 672 | -134.38834 | 47.177 | 298.15 | 0.425 | 11.438 | -3.41 |
A.I.A.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 69 | 32 | 4,477 | 1,968 | -102.22486 | 11.487 | 298.15 | 0.632 | 13.164 | -3.925 |
G.S.y.y.C | O=C1CNC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N1 | 5 | 71 | 40 | 1,392 | 1,174 | -122.05288 | 8.122 | 298.15 | 1.059 | 10.717 | -3.195 |
V.I.y.A.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 47 | 4,993 | 1,995 | -140.5789 | 35.096 | 298.15 | 0.672 | 14.327 | -4.272 |
L.Mey.F.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 103 | 52 | 5,308 | 2,644 | -154.96651 | 20.39 | 298.15 | 0.477 | 14.543 | -4.336 |
G.MeF.Q.y.p | CN1C(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 82 | 44 | 1,432 | 695 | -131.98463 | 15.585 | 298.15 | 0.988 | 10.87 | -3.241 |
V.T.F.Q.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 89 | 43 | 3,669 | 1,070 | -133.93281 | 16.702 | 298.15 | 0.464 | 13.521 | -4.031 |
Met.I.Met.MeF.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 96 | 46 | 4,996 | 1,328 | -144.32827 | 49.64 | 298.15 | 0.426 | 12.674 | -3.779 |
L.S.Q.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 76 | 36 | 2,140 | 655 | -115.87253 | 61.593 | 298.15 | 0.253 | 12.611 | -3.76 |
Q.a.Met.a.S | C[C@H](O)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N1C | 5 | 65 | 33 | 898 | 167 | -107.27759 | 59.543 | 298.15 | 0.289 | 10.098 | -3.011 |
F.Q.I.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 96 | 50 | 2,334 | 635 | -146.9745 | 32.144 | 298.15 | 0.445 | 12.062 | -3.596 |
C.F.P.A.Y | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 41 | 1,585 | 827 | -122.4043 | 9.77 | 298.15 | 0.95 | 11.359 | -3.387 |
P.MeG.C.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 37 | 1,407 | 388 | -113.8527 | 15.38 | 298.15 | 0.501 | 11.711 | -3.492 |
C.c.V.F.S | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 69 | 36 | 1,953 | 1,355 | -111.75692 | 18.903 | 298.15 | 0.912 | 11.127 | -3.317 |
A.Q.A.S.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 58 | 30 | 280 | 107 | -96.87583 | 87.056 | 298.15 | 0.209 | 7.522 | -2.243 |
MeN.T.T.L.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC1=O | 5 | 71 | 35 | 1,128 | 113 | -113.61518 | 39.12 | 298.15 | 0.35 | 12.295 | -3.666 |
S.p.q.L.Men | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 78 | 39 | 434 | 71 | -124.53648 | 45.367 | 298.15 | 0.325 | 9.206 | -2.745 |
Q.G.L.F.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 37 | 1,288 | 509 | -114.03159 | 30.846 | 298.15 | 0.593 | 11.439 | -3.411 |
L.W.L.V.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 51 | 9,444 | 5,326 | -150.57733 | 33.912 | 298.15 | 0.721 | 13.267 | -3.956 |
L.Q.Q.Q.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 42 | 1,317 | 300 | -135.20846 | 44.971 | 298.15 | 0.458 | 9.669 | -2.883 |
T.Y.I.n.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 87 | 43 | 2,392 | 1,154 | -134.84342 | 31.587 | 298.15 | 0.554 | 12.363 | -3.686 |
F.f.f.S.Men | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O | 5 | 88 | 48 | 1,315 | 488 | -141.54088 | 21.872 | 298.15 | 0.59 | 10.376 | -3.094 |
w.MeY.c.V.F | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 95 | 51 | 3,210 | 1,896 | -149.21405 | 10.572 | 298.15 | 0.752 | 12.49 | -3.724 |
Q.F.A.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 42 | 1,453 | 727 | -126.66571 | 40.422 | 298.15 | 0.384 | 9.299 | -2.772 |
G.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)NC(=O)CNC1=O | 5 | 65 | 33 | 1,762 | 842 | -107.27188 | 39.249 | 298.15 | 0.722 | 10.126 | -3.019 |
Q.T.T.S.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 63 | 33 | 493 | 266 | -108.17492 | 27.454 | 298.15 | 0.595 | 8.926 | -2.661 |
MeN.P.Mey.P.MeQ | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 89 | 46 | 4,600 | 1,353 | -141.57198 | 12.431 | 298.15 | 0.458 | 12.499 | -3.727 |
c.A.MeG.c.MeG | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)CN(C)C(=O)[C@@H](CS)NC(=O)CN(C)C1=O | 5 | 52 | 27 | 1,909 | 546 | -86.47083 | 5.709 | 298.15 | 0.574 | 12.857 | -3.833 |
MeY.Y.MeC.MeC.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 97 | 53 | 4,989 | 2,866 | -156.53275 | 11.537 | 298.15 | 0.697 | 13.74 | -4.097 |
Men.I.C.y.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 84 | 42 | 3,954 | 2,052 | -130.8554 | 31.547 | 298.15 | 0.479 | 12.287 | -3.663 |
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