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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
I.V.L.Q.F.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 108 | 52 | 4,510 | 643 | -161.86871 | 57.908 | 298.15 | 0.272 | 14.962 | -4.461 |
S.N.Y.Met.Meq.C | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 94 | 50 | 877 | 226 | -158.32052 | 58.027 | 298.15 | 0.312 | 8.601 | -2.564 |
F.Mew.Y.N.L.n | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 115 | 62 | 2,907 | 892 | -184.46356 | 28.057 | 298.15 | 0.566 | 12.616 | -3.762 |
Q.S.N.P.S.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 88 | 48 | 671 | 605 | -150.89602 | 8.754 | 298.15 | 1.138 | 8.655 | -2.58 |
Mes.MeW.A.MeW.Y.a | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 109 | 59 | 4,066 | 1,487 | -173.77237 | 28.38 | 298.15 | 0.527 | 13.303 | -3.966 |
W.Q.N.W.w.MeS | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CO | 6 | 117 | 66 | 305 | 142 | -193.60427 | 44.97 | 298.15 | 0.716 | 6.172 | -1.84 |
C.L.Y.V.V.G | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 90 | 44 | 2,755 | 1,509 | -137.19724 | 23.427 | 298.15 | 0.627 | 11.785 | -3.514 |
Y.Mel.A.P.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 102 | 48 | 8,362 | 2,930 | -148.77228 | 13.213 | 298.15 | 0.45 | 14.856 | -4.429 |
N.Men.Mes.S.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 84 | 45 | 1,370 | 397 | -146.66735 | 32.643 | 298.15 | 0.482 | 9.888 | -2.948 |
n.q.W.Y.Meq.A | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 106 | 58 | 992 | 309 | -176.07847 | 47.065 | 298.15 | 0.557 | 9.105 | -2.715 |
T.Mes.I.G.MeY.l | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 6 | 97 | 47 | 3,190 | 1,084 | -148.41501 | 22.957 | 298.15 | 0.544 | 13.203 | -3.937 |
N.W.N.V.Q.S | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 96 | 52 | 308 | 117 | -161.17341 | 39.752 | 298.15 | 0.391 | 7.508 | -2.238 |
MeN.w.W.P.MeN.MeS | CN1C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CC(N)=O | 6 | 110 | 60 | 5,035 | 2,573 | -179.45048 | 8.257 | 298.15 | 0.671 | 13.344 | -3.978 |
V.Y.Men.c.V.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 92 | 47 | 3,338 | 1,507 | -146.94213 | 3.707 | 298.15 | 0.761 | 14.339 | -4.275 |
MeN.A.MeA.S.N.F | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C1=O | 6 | 85 | 45 | 2,304 | 673 | -140.59022 | 14.489 | 298.15 | 0.447 | 12.339 | -3.679 |
I.W.T.G.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 95 | 50 | 1,119 | 604 | -151.13088 | 49.469 | 298.15 | 0.525 | 10.039 | -2.993 |
F.F.MeA.MeA.V.Y | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 103 | 53 | 4,796 | 1,047 | -157.39264 | 24.683 | 298.15 | 0.446 | 14.394 | -4.292 |
C.MeL.C.Q.A.F | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 91 | 46 | 3,637 | 2,108 | -142.86147 | 44.24 | 298.15 | 0.744 | 11.171 | -3.331 |
F.S.Mev.c.Mev.G | CC(C)[C@@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@H](C(C)C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 87 | 43 | 3,001 | 657 | -134.01013 | 21.943 | 298.15 | 0.392 | 13.166 | -3.926 |
MeT.G.MeY.G.N.MeY | C[C@@H](O)[C@H]1C(=O)NCC(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 93 | 50 | 2,869 | 689 | -153.97175 | 13.985 | 298.15 | 0.678 | 13.692 | -4.082 |
S.L.Mel.W.V.W | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 6 | 116 | 58 | 8,497 | 4,174 | -173.80948 | 80.975 | 298.15 | 0.182 | 15.045 | -4.486 |
Y.I.V.T.c.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 100 | 48 | 3,436 | 1,677 | -150.76737 | 51.054 | 298.15 | 0.459 | 12.265 | -3.657 |
f.A.f.Q.MeC.MeC | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 95 | 50 | 1,302 | 393 | -151.41948 | 42.267 | 298.15 | 0.412 | 11.044 | -3.293 |
MeA.N.I.Y.Q.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 108 | 56 | 3,712 | 980 | -172.2435 | 26.83 | 298.15 | 0.633 | 12.889 | -3.843 |
MeA.MeC.I.MeC.MeA.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)N(C)C1=O | 6 | 84 | 40 | 4,633 | 1,128 | -128.69848 | 23.139 | 298.15 | 0.507 | 13.312 | -3.969 |
I.N.C.L.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 94 | 47 | 2,861 | 1,159 | -146.84581 | 33.88 | 298.15 | 0.562 | 11.202 | -3.34 |
C.C.V.I.L.w | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 100 | 49 | 3,943 | 1,766 | -150.44335 | 66.99 | 298.15 | 0.278 | 12.772 | -3.808 |
N.I.N.Mey.Met.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 107 | 53 | 3,714 | 1,663 | -166.8373 | 43.816 | 298.15 | 0.321 | 12.654 | -3.773 |
Men.W.W.I.A.MeS | 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(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC1=O | 6 | 108 | 57 | 5,627 | 1,533 | -170.80576 | 17.19 | 298.15 | 0.505 | 14.075 | -4.197 |
A.y.Q.MeT.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 6 | 95 | 48 | 2,645 | 968 | -150.93083 | 7.401 | 298.15 | 0.488 | 13.421 | -4.002 |
S.F.S.MeW.Mey.G | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 100 | 55 | 2,136 | 1,251 | -163.75741 | 28.86 | 298.15 | 0.851 | 10.939 | -3.261 |
C.T.Q.N.N.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 81 | 44 | 726 | 451 | -142.68339 | 8.808 | 298.15 | 0.775 | 9.608 | -2.865 |
Q.A.I.F.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 47 | 2,886 | 292 | -146.76791 | 27.798 | 298.15 | 0.695 | 13.896 | -4.143 |
S.L.T.i.Y.I | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 103 | 49 | 6,886 | 4,055 | -154.7449 | 8.854 | 298.15 | 0.769 | 14.073 | -4.196 |
I.L.G.Q.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 6 | 96 | 48 | 1,690 | 454 | -149.19906 | 32.655 | 298.15 | 0.319 | 12.378 | -3.691 |
Mev.Mel.Y.L.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 114 | 53 | 7,798 | 1,377 | -165.7797 | 16.905 | 298.15 | 0.481 | 16.353 | -4.876 |
P.MeV.f.A.MeW.A | CC(C)[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 100 | 51 | 2,871 | 399 | -151.49098 | 43.025 | 298.15 | 0.327 | 13.753 | -4.101 |
Y.Mec.F.Q.V.Men | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 105 | 55 | 3,792 | 1,984 | -168.2437 | 42.344 | 298.15 | 0.656 | 11.824 | -3.525 |
Mew.F.L.L.G.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 112 | 57 | 5,720 | 2,015 | -167.38991 | 39.829 | 298.15 | 0.481 | 14.654 | -4.369 |
f.F.f.S.V.P | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 101 | 53 | 1,227 | 463 | -156.37342 | 49.123 | 298.15 | 0.211 | 10.248 | -3.055 |
S.a.c.c.P.a | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 6 | 67 | 35 | 1,543 | 834 | -111.86454 | 14.475 | 298.15 | 0.788 | 11.207 | -3.341 |
F.W.S.Y.MeW.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 119 | 65 | 2,395 | 1,246 | -188.66721 | 34.907 | 298.15 | 0.429 | 11.077 | -3.303 |
L.T.T.W.S.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 92 | 47 | 2,028 | 521 | -146.64587 | 68.156 | 298.15 | 0.357 | 12.669 | -3.777 |
MeV.V.P.y.W.A | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 104 | 53 | 4,293 | 1,078 | -158.74089 | 31.606 | 298.15 | 0.48 | 13.007 | -3.878 |
i.P.i.T.S.L | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 96 | 44 | 3,237 | 1,337 | -141.10826 | 32.022 | 298.15 | 0.362 | 13.079 | -3.899 |
F.V.F.I.A.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 6 | 95 | 47 | 3,366 | 854 | -141.59556 | 32.47 | 298.15 | 0.547 | 13.568 | -4.045 |
n.N.MeY.P.W.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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccc(O)cc1 | 6 | 104 | 58 | 1,846 | 1,244 | -175.05526 | 7.225 | 298.15 | 1.062 | 10.959 | -3.268 |
V.Q.G.Q.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 83 | 41 | 1,802 | 204 | -131.14885 | 48.307 | 298.15 | 0.386 | 10.897 | -3.249 |
C.V.P.I.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 91 | 45 | 2,577 | 1,257 | -139.33403 | 15.653 | 298.15 | 0.593 | 12.713 | -3.79 |
S.MeC.G.Mel.Mel.I | 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)C(=O)[C@H](CO)NC1=O | 6 | 95 | 43 | 8,014 | 2,224 | -138.11902 | 22.504 | 298.15 | 0.549 | 14.14 | -4.216 |
F.A.Y.N.Q.MeG | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 92 | 50 | 1,061 | 493 | -152.33106 | 12.423 | 298.15 | 0.751 | 11.233 | -3.349 |
c.Y.Men.MeI.Y.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 6 | 103 | 54 | 2,265 | 1,283 | -166.71502 | 24.365 | 298.15 | 0.416 | 11.967 | -3.568 |
P.Q.A.Meq.G.T | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 82 | 42 | 782 | 181 | -134.20297 | 22.996 | 298.15 | 0.407 | 10.132 | -3.021 |
W.MeL.F.W.MeW.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 136 | 71 | 6,715 | 2,201 | -204.10387 | 37.917 | 298.15 | 0.492 | 14.132 | -4.213 |
MeG.C.Mey.c.L.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 94 | 46 | 3,565 | 1,545 | -143.61229 | 22.53 | 298.15 | 0.567 | 12.707 | -3.789 |
Y.MeW.P.F.MeT.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 116 | 61 | 4,077 | 1,428 | -181.75706 | 38.317 | 298.15 | 0.415 | 12.864 | -3.835 |
P.G.G.T.L.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 82 | 42 | 2,616 | 1,072 | -130.67039 | 11.96 | 298.15 | 0.608 | 12.641 | -3.769 |
C.L.V.Q.A.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 97 | 49 | 2,149 | 501 | -150.53157 | 43.535 | 298.15 | 0.542 | 13.135 | -3.916 |
I.F.N.C.V.T | 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](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 94 | 47 | 3,408 | 1,015 | -146.85022 | 12.941 | 298.15 | 0.766 | 13.748 | -4.099 |
S.Men.MeQ.MeQ.W.MeF | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 6 | 115 | 61 | 2,305 | 561 | -185.55194 | 37.565 | 298.15 | 0.342 | 11.843 | -3.531 |
f.Q.G.f.Mec.MeN | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1CS | 6 | 95 | 51 | 1,317 | 320 | -154.66629 | 35.506 | 298.15 | 0.56 | 11.048 | -3.294 |
P.I.Mew.L.C.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 101 | 50 | 2,765 | 1,264 | -153.41738 | 56.769 | 298.15 | 0.398 | 12.153 | -3.624 |
T.F.Y.P.G.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 52 | 1,847 | 856 | -154.11603 | 11.757 | 298.15 | 0.674 | 11.591 | -3.456 |
W.Mei.Y.F.Men.Met | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 121 | 63 | 5,907 | 1,717 | -188.36234 | 23.746 | 298.15 | 0.481 | 14.783 | -4.407 |
F.MeQ.Y.P.P.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCC(N)=O | 6 | 109 | 58 | 2,561 | 1,343 | -171.37197 | 19.99 | 298.15 | 1.026 | 12.008 | -3.58 |
W.S.N.I.L.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 111 | 58 | 3,014 | 811 | -173.97439 | 15.365 | 298.15 | 0.448 | 13.951 | -4.159 |
G.F.W.N.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 101 | 54 | 1,717 | 607 | -162.33104 | 20.227 | 298.15 | 0.574 | 10.838 | -3.231 |
f.MeV.Men.l.Mew.T | CC(C)C[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 116 | 58 | 4,964 | 1,175 | -175.73133 | 62.787 | 298.15 | 0.239 | 14.329 | -4.272 |
F.S.Y.I.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 101 | 51 | 2,456 | 1,268 | -156.14524 | 39.841 | 298.15 | 0.5 | 12.546 | -3.741 |
Y.s.W.G.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 99 | 53 | 2,046 | 1,223 | -160.80842 | 17.897 | 298.15 | 0.605 | 11.072 | -3.301 |
Meq.I.V.L.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 107 | 48 | 6,281 | 2,305 | -154.04491 | 61.317 | 298.15 | 0.261 | 14.649 | -4.368 |
w.Q.W.w.G.s | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 107 | 61 | 945 | 942 | -177.60765 | 8.878 | 298.15 | 1.234 | 8.949 | -2.668 |
Mew.T.s.F.Mew.t | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 113 | 61 | 2,058 | 1,106 | -180.99693 | 48.971 | 298.15 | 0.643 | 11.562 | -3.447 |
f.I.N.L.Q.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 109 | 55 | 3,140 | 1,169 | -167.25961 | 57.323 | 298.15 | 0.252 | 13.367 | -3.985 |
Q.I.S.L.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 6 | 97 | 49 | 1,639 | 421 | -151.34178 | 61.556 | 298.15 | 0.234 | 10.068 | -3.002 |
MeL.S.w.N.L.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 112 | 54 | 7,811 | 3,687 | -167.16797 | 26.886 | 298.15 | 0.539 | 14.519 | -4.329 |
n.Y.S.N.Mel.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 101 | 51 | 3,139 | 719 | -160.51071 | 38.676 | 298.15 | 0.538 | 13.532 | -4.035 |
V.I.N.N.W.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 98 | 51 | 1,954 | 939 | -157.83596 | 46.003 | 298.15 | 0.389 | 11.547 | -3.443 |
A.C.L.I.W.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 96 | 47 | 6,158 | 2,052 | -144.03211 | 52.007 | 298.15 | 0.388 | 12.979 | -3.87 |
N.G.Y.Y.W.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 98 | 56 | 729 | 487 | -167.10736 | 8.215 | 298.15 | 0.954 | 10.344 | -3.084 |
G.G.V.L.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 87 | 39 | 4,224 | 1,211 | -124.48173 | 54.252 | 298.15 | 0.307 | 13.725 | -4.092 |
MeF.W.q.V.P.G | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 101 | 53 | 1,027 | 256 | -157.98941 | 56.496 | 298.15 | 0.406 | 9.917 | -2.957 |
N.N.MeV.W.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 114 | 59 | 5,646 | 1,212 | -179.07156 | 35.256 | 298.15 | 0.852 | 13.117 | -3.911 |
C.Mey.MeV.MeL.p.L | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 6 | 109 | 51 | 7,746 | 2,087 | -158.35109 | 32.406 | 298.15 | 0.44 | 13.885 | -4.14 |
Q.MeY.I.I.MeY.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 114 | 57 | 7,135 | 3,349 | -175.32287 | 15.501 | 298.15 | 0.635 | 13.465 | -4.015 |
F.C.Meq.Y.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 110 | 60 | 2,179 | 1,270 | -178.94748 | 58.686 | 298.15 | 0.697 | 9.681 | -2.886 |
C.W.MeI.S.MeT.W | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 109 | 57 | 2,036 | 573 | -171.62022 | 36.036 | 298.15 | 0.289 | 11.591 | -3.456 |
N.G.F.P.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 81 | 42 | 600 | 209 | -129.02003 | 13.871 | 298.15 | 0.459 | 11.203 | -3.34 |
T.Mew.W.V.T.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 102 | 54 | 1,582 | 518 | -162.04519 | 46.561 | 298.15 | 0.385 | 11.196 | -3.338 |
Y.C.N.n.n.S | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 85 | 48 | 617 | 476 | -151.24882 | 25.957 | 298.15 | 0.915 | 7.122 | -2.124 |
V.L.Y.N.MeI.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 111 | 52 | 6,216 | 1,882 | -162.61072 | 29.591 | 298.15 | 0.531 | 14.544 | -4.336 |
C.f.C.A.I.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 91 | 47 | 2,895 | 1,305 | -141.75501 | 16.632 | 298.15 | 0.79 | 12.139 | -3.619 |
S.S.P.W.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 88 | 48 | 675 | 670 | -148.14079 | 8.786 | 298.15 | 1.098 | 8.511 | -2.538 |
n.T.A.G.Q.G | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 6 | 69 | 37 | 392 | 168 | -119.37661 | 71.054 | 298.15 | 0.528 | 6.813 | -2.031 |
A.p.Y.F.C.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 6 | 90 | 49 | 1,910 | 1,023 | -148.07328 | 9.299 | 298.15 | 0.832 | 11.871 | -3.539 |
C.l.F.C.Mec.Met | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 92 | 46 | 4,939 | 2,804 | -143.67768 | 18.697 | 298.15 | 0.918 | 13.628 | -4.063 |
G.L.G.L.P.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 6 | 87 | 43 | 1,772 | 526 | -132.93905 | 47.905 | 298.15 | 0.382 | 11.787 | -3.514 |
f.T.MeF.MeA.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 95 | 49 | 1,405 | 312 | -150.62803 | 87.091 | 298.15 | 0.159 | 10.564 | -3.15 |
V.F.C.F.i.I | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 105 | 51 | 6,649 | 2,966 | -154.34094 | 0.272 | 298.15 | 0.783 | 14.361 | -4.282 |
W.N.P.F.a.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 101 | 53 | 1,254 | 189 | -158.00083 | 59.39 | 298.15 | 0.339 | 10.095 | -3.01 |
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