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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.G.G.W.S | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN1 | 5 | 69 | 39 | 1,197 | 1,064 | -115.22364 | 6.207 | 298.15 | 0.985 | 10.203 | -3.042 |
I.F.Y.A.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 47 | 5,113 | 2,509 | -138.22082 | 10.858 | 298.15 | 0.993 | 13.773 | -4.107 |
F.L.MeN.N.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 91 | 48 | 1,516 | 650 | -145.8277 | 30.355 | 298.15 | 0.43 | 11.408 | -3.401 |
G.S.W.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 67 | 38 | 215 | 213 | -116.4177 | 16.308 | 298.15 | 0.522 | 5.354 | -1.596 |
Y.L.C.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 40 | 3,481 | 2,233 | -124.43481 | 15.374 | 298.15 | 0.841 | 12.469 | -3.718 |
V.L.MeQ.MeT.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 83 | 39 | 2,558 | 409 | -126.27727 | 55.882 | 298.15 | 0.33 | 12.602 | -3.757 |
l.P.I.Mes.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 76 | 35 | 4,531 | 1,737 | -111.536 | 13.178 | 298.15 | 0.596 | 13.601 | -4.055 |
MeW.A.F.S.Q | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 46 | 1,141 | 461 | -137.56268 | 66.854 | 298.15 | 0.479 | 8.143 | -2.428 |
I.T.Meq.Mei.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 94 | 42 | 7,917 | 2,036 | -134.87378 | 77.966 | 298.15 | 0.18 | 14.59 | -4.35 |
P.T.W.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 78 | 40 | 1,195 | 407 | -121.50371 | 58.656 | 298.15 | 0.453 | 10.895 | -3.248 |
N.S.MeI.MeI.Y | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 90 | 44 | 5,922 | 1,751 | -137.99709 | 27.515 | 298.15 | 0.546 | 13.557 | -4.042 |
G.w.T.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 41 | 1,092 | 475 | -125.83942 | 31.998 | 298.15 | 0.549 | 10.649 | -3.175 |
V.MeG.q.Mev.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)CN(C)C1=O | 5 | 69 | 33 | 3,197 | 483 | -105.47352 | 10.041 | 298.15 | 0.505 | 13.435 | -4.006 |
MeG.Mei.L.Mef.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)CC(=O)N1C | 5 | 88 | 42 | 6,345 | 1,409 | -129.86202 | 44.192 | 298.15 | 0.483 | 14.016 | -4.179 |
A.F.N.MeA.V | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 73 | 37 | 1,186 | 383 | -114.03293 | 72.571 | 298.15 | 0.357 | 10.407 | -3.103 |
MeS.q.MeC.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 41 | 3,225 | 859 | -128.57881 | 15.955 | 298.15 | 0.735 | 13.227 | -3.944 |
I.S.y.c.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 38 | 2,005 | 1,361 | -119.81704 | 4.761 | 298.15 | 0.815 | 11.978 | -3.571 |
s.L.Q.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 38 | 2,683 | 1,170 | -122.20948 | 70.579 | 298.15 | 0.219 | 12.577 | -3.75 |
y.C.W.Mel.V | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 94 | 48 | 6,171 | 3,296 | -143.82784 | 8.555 | 298.15 | 0.776 | 14.293 | -4.261 |
W.F.t.N.MeC | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 47 | 1,541 | 761 | -140.81241 | 23.357 | 298.15 | 0.618 | 10.045 | -2.995 |
G.Y.F.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 75 | 40 | 1,752 | 1,061 | -121.0616 | 25.61 | 298.15 | 0.875 | 11.381 | -3.393 |
W.MeF.MeF.Mes.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 52 | 3,944 | 1,411 | -153.17725 | 56.775 | 298.15 | 0.562 | 12.583 | -3.752 |
Meq.A.w.f.Q | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 49 | 956 | 331 | -146.33447 | 24.429 | 298.15 | 0.631 | 10.655 | -3.177 |
T.V.Y.MeV.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 40 | 3,118 | 933 | -126.07692 | 52.862 | 298.15 | 0.463 | 11.77 | -3.509 |
W.V.A.F.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 91 | 49 | 4,221 | 2,106 | -142.79869 | 6.511 | 298.15 | 0.809 | 13.855 | -4.131 |
N.MeI.V.L.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 85 | 39 | 6,566 | 1,417 | -123.46461 | 22.609 | 298.15 | 0.507 | 14.09 | -4.201 |
Meq.V.F.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 83 | 41 | 1,521 | 495 | -126.78096 | 53.835 | 298.15 | 0.212 | 11.395 | -3.397 |
W.W.G.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 46 | 2,352 | 1,796 | -135.63711 | 18.353 | 298.15 | 0.945 | 10.897 | -3.249 |
C.G.V.P.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 59 | 30 | 843 | 361 | -94.9607 | 19.978 | 298.15 | 1.022 | 10.185 | -3.037 |
i.p.i.p.Meq | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H]2CCCN2C1=O | 5 | 86 | 40 | 2,833 | 566 | -125.61756 | 49.459 | 298.15 | 0.414 | 12.068 | -3.598 |
p.Mel.L.G.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 5 | 81 | 36 | 5,619 | 1,160 | -113.80727 | 30.665 | 298.15 | 0.686 | 15.028 | -4.481 |
l.P.MeC.S.P | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 35 | 3,251 | 1,337 | -110.60426 | 13.274 | 298.15 | 1.127 | 12.708 | -3.789 |
S.Y.T.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 86 | 45 | 2,302 | 1,119 | -138.70829 | 10.925 | 298.15 | 0.479 | 12.312 | -3.671 |
G.W.P.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 82 | 45 | 506 | 384 | -132.48669 | 7.972 | 298.15 | 0.697 | 8.736 | -2.605 |
W.T.MeY.MeY.MeQ | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 106 | 57 | 4,480 | 1,607 | -170.09705 | 14.068 | 298.15 | 0.466 | 13.515 | -4.03 |
T.Y.W.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 94 | 48 | 3,376 | 1,231 | -144.64555 | 45.749 | 298.15 | 0.473 | 11.928 | -3.556 |
A.Y.T.S.MeC | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 37 | 2,858 | 1,042 | -116.65529 | 14.889 | 298.15 | 0.657 | 12.454 | -3.713 |
t.L.V.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 75 | 34 | 5,711 | 2,831 | -109.38016 | 29.949 | 298.15 | 0.622 | 14.059 | -4.192 |
s.s.A.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O | 5 | 58 | 29 | 975 | 474 | -94.43865 | 47.712 | 298.15 | 0.413 | 9.325 | -2.78 |
C.W.N.P.l | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 82 | 43 | 1,686 | 1,258 | -130.34355 | 21.159 | 298.15 | 0.809 | 10.161 | -3.03 |
S.P.MeL.l.P | CC(C)C[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 37 | 4,378 | 1,206 | -116.85785 | 18.308 | 298.15 | 0.587 | 13.014 | -3.88 |
W.P.L.p.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C1=O | 5 | 87 | 43 | 3,413 | 1,409 | -129.09755 | 28.696 | 298.15 | 0.697 | 12.696 | -3.785 |
I.Men.P.G.n | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 71 | 36 | 755 | 275 | -114.12867 | 33.132 | 298.15 | 0.387 | 9.633 | -2.872 |
Q.N.P.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 43 | 582 | 299 | -134.00019 | 12.915 | 298.15 | 0.448 | 9.121 | -2.719 |
F.P.T.Q.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 89 | 48 | 754 | 339 | -142.89299 | 20.992 | 298.15 | 0.85 | 9.51 | -2.835 |
MeV.MeT.n.MeG.L | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 79 | 37 | 3,893 | 428 | -119.03636 | 37.626 | 298.15 | 0.53 | 13.97 | -4.165 |
MeL.C.Mel.T.S | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 80 | 37 | 6,612 | 2,667 | -119.85647 | 17.143 | 298.15 | 0.772 | 13.644 | -4.068 |
I.s.a.W.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H](CO)NC1=O | 5 | 84 | 43 | 1,899 | 581 | -132.171 | 45.154 | 298.15 | 0.374 | 10.524 | -3.138 |
F.Y.F.P.P | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 89 | 48 | 2,057 | 1,091 | -139.37398 | 11.463 | 298.15 | 1.286 | 12.743 | -3.799 |
F.N.P.G.MeA | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 5 | 68 | 36 | 636 | 190 | -109.85269 | 46.867 | 298.15 | 0.896 | 9.271 | -2.764 |
G.N.C.C.F | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 63 | 35 | 834 | 733 | -107.85238 | 22.379 | 298.15 | 1.049 | 7.867 | -2.346 |
F.V.Q.MeY.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 101 | 53 | 3,139 | 685 | -158.3017 | 23.103 | 298.15 | 0.452 | 13.097 | -3.905 |
Y.V.C.Mel.N | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 84 | 42 | 2,953 | 1,345 | -130.8588 | 14.526 | 298.15 | 0.9 | 12.896 | -3.845 |
Q.C.Q.I.S | 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)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 38 | 1,131 | 679 | -122.44708 | 20.013 | 298.15 | 0.52 | 9.302 | -2.773 |
V.I.I.N.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 79 | 37 | 4,147 | 1,420 | -118.21942 | 28.96 | 298.15 | 0.654 | 13.228 | -3.944 |
q.V.c.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 87 | 44 | 2,408 | 1,355 | -134.5265 | 34.545 | 298.15 | 0.372 | 12.082 | -3.602 |
T.S.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](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 40 | 785 | 387 | -126.226 | 28.052 | 298.15 | 0.627 | 9.201 | -2.743 |
a.I.V.N.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 37 | 1,930 | 354 | -118.30821 | 60.299 | 298.15 | 0.417 | 11.194 | -3.338 |
P.W.Y.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 93 | 51 | 860 | 412 | -149.02485 | 21.414 | 298.15 | 0.918 | 10.505 | -3.132 |
S.C.G.N.W | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 67 | 38 | 527 | 522 | -116.41547 | 18.29 | 298.15 | 0.962 | 6.6 | -1.968 |
MeQ.Y.N.N.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCC(N)=O | 5 | 83 | 46 | 471 | 283 | -143.93286 | 22 | 298.15 | 0.471 | 8.145 | -2.428 |
L.A.MeT.Men.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC1=O | 5 | 80 | 39 | 1,708 | 273 | -125.5447 | 43.357 | 298.15 | 0.295 | 12.545 | -3.74 |
Mev.f.S.MeY.Men | CC(C)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 91 | 47 | 3,862 | 743 | -143.39455 | 38.883 | 298.15 | 0.811 | 12.942 | -3.859 |
C.C.Mef.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 37 | 5,723 | 2,505 | -114.02805 | 17.334 | 298.15 | 0.848 | 13.624 | -4.062 |
S.G.L.c.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC1=O | 5 | 67 | 32 | 3,848 | 2,466 | -103.12117 | 8.702 | 298.15 | 0.835 | 14.042 | -4.186 |
L.q.Q.P.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 87 | 44 | 1,042 | 362 | -135.35786 | 13.837 | 298.15 | 0.383 | 10.956 | -3.266 |
T.F.T.V.Q | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 41 | 1,002 | 196 | -128.50371 | 45.77 | 298.15 | 0.298 | 11.793 | -3.516 |
G.W.MeC.G.N | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CS | 5 | 66 | 37 | 1,278 | 896 | -112.34949 | 12.714 | 298.15 | 1.427 | 11.064 | -3.299 |
N.C.Mel.I.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 93 | 46 | 6,494 | 2,792 | -140.85698 | 35.049 | 298.15 | 0.658 | 13.74 | -4.096 |
A.L.T.V.f | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 38 | 4,885 | 1,678 | -117.93926 | 37.789 | 298.15 | 0.66 | 12.606 | -3.758 |
a.MeF.P.V.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC1=O | 5 | 82 | 39 | 5,406 | 782 | -119.19153 | 6.53 | 298.15 | 0.597 | 15.441 | -4.604 |
F.N.P.Q.Mey | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 89 | 48 | 929 | 329 | -144.82014 | 48.772 | 298.15 | 0.659 | 8.572 | -2.556 |
a.Meq.Y.Meq.P | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 85 | 44 | 2,027 | 1,041 | -136.26307 | 40.125 | 298.15 | 0.64 | 10.506 | -3.132 |
t.Q.C.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 39 | 1,252 | 370 | -125.62546 | 31.365 | 298.15 | 0.534 | 10.14 | -3.023 |
F.Q.C.V.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 40 | 2,326 | 1,009 | -123.6132 | 31.785 | 298.15 | 0.508 | 11.306 | -3.371 |
Mec.G.Mev.Mev.MeV | CC(C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)NCC(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 78 | 35 | 2,530 | 181 | -111.72076 | 67.212 | 298.15 | 0.368 | 12.784 | -3.812 |
Q.P.C.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 67 | 35 | 1,271 | 821 | -111.85937 | 11.656 | 298.15 | 1.015 | 9.856 | -2.938 |
S.Y.Y.A.S | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 41 | 982 | 530 | -126.03935 | 14.763 | 298.15 | 0.61 | 9.71 | -2.895 |
W.L.S.T.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 82 | 42 | 2,156 | 1,110 | -130.64299 | 21.833 | 298.15 | 0.334 | 11.467 | -3.419 |
P.L.I.F.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 43 | 4,489 | 1,293 | -131.85057 | 41.806 | 298.15 | 0.397 | 13.976 | -4.167 |
C.N.F.F.MeQ | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCC(N)=O | 5 | 85 | 46 | 1,123 | 466 | -138.66488 | 23.548 | 298.15 | 0.657 | 10.008 | -2.984 |
F.I.Mev.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 85 | 42 | 3,464 | 987 | -125.58694 | 39.954 | 298.15 | 0.241 | 12.549 | -3.741 |
N.MeV.A.G.P | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 64 | 32 | 1,457 | 178 | -101.3001 | 19.727 | 298.15 | 0.545 | 11.446 | -3.413 |
T.C.Mey.F.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 92 | 49 | 4,496 | 1,706 | -145.53652 | 12.232 | 298.15 | 0.532 | 14.577 | -4.346 |
V.T.MeY.S.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 89 | 46 | 6,068 | 2,219 | -141.87277 | 15.886 | 298.15 | 0.619 | 15.088 | -4.498 |
Mes.S.Q.C.Mey | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 77 | 41 | 1,188 | 625 | -129.47895 | 17.655 | 298.15 | 0.716 | 9.973 | -2.974 |
T.A.I.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 37 | 1,788 | 657 | -115.66544 | 49.796 | 298.15 | 0.389 | 10.978 | -3.273 |
Mev.I.S.S.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 32 | 1,618 | 497 | -103.9361 | 59.668 | 298.15 | 0.554 | 10.344 | -3.084 |
G.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)NC(=O)CNC1=O | 5 | 77 | 40 | 577 | 250 | -123.69496 | 25.928 | 298.15 | 0.484 | 10.04 | -2.993 |
L.I.Mev.A.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 91 | 43 | 7,485 | 2,567 | -131.11213 | 15.777 | 298.15 | 0.903 | 14.859 | -4.43 |
P.MeT.MeY.q.N | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 86 | 45 | 2,220 | 915 | -140.32002 | 22.847 | 298.15 | 0.597 | 11.622 | -3.465 |
C.P.Y.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 40 | 3,760 | 2,049 | -122.34024 | 5.606 | 298.15 | 0.837 | 13.602 | -4.055 |
I.Y.S.A.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 71 | 36 | 2,430 | 786 | -112.50913 | 19.399 | 298.15 | 0.451 | 11.807 | -3.52 |
MeC.A.i.G.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC(=O)CNC1=O | 5 | 60 | 29 | 2,793 | 665 | -92.72264 | 31.114 | 298.15 | 0.457 | 12.319 | -3.673 |
C.MeL.C.i.Mel | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 85 | 38 | 11,019 | 5,681 | -121.30496 | 16.368 | 298.15 | 0.888 | 15.431 | -4.601 |
a.Y.Y.N.p | C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 44 | 1,671 | 1,002 | -132.90049 | 12.233 | 298.15 | 0.828 | 11.079 | -3.303 |
S.C.Mey.MeG.p | CN1CC(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C1=O | 5 | 70 | 37 | 2,436 | 1,049 | -114.74418 | 19.834 | 298.15 | 0.987 | 12.24 | -3.649 |
L.W.G.L.F | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 45 | 5,131 | 3,136 | -133.3309 | 23.604 | 298.15 | 0.623 | 13.418 | -4 |
MeL.MeN.F.G.F | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 86 | 44 | 3,165 | 719 | -132.08213 | 9.699 | 298.15 | 0.341 | 14.325 | -4.271 |
L.W.MeA.F.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 43 | 3,285 | 1,764 | -126.99722 | 25.654 | 298.15 | 0.469 | 12.5 | -3.727 |
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