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.P.n.y.A | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 70 | 38 | 869 | 513 | -117.99583 | 15.336 | 298.15 | 0.614 | 7.963 | -2.374 |
p.p.f.G.s | O=C1CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](CO)N1 | 5 | 66 | 35 | 496 | 331 | -106.41205 | 18.934 | 298.15 | 1.076 | 8.29 | -2.472 |
V.MeN.C.f.MeA | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 77 | 39 | 2,617 | 771 | -120.44498 | 38.504 | 298.15 | 0.664 | 12.442 | -3.71 |
F.S.MeY.a.L | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 43 | 3,656 | 1,428 | -130.56422 | 18.982 | 298.15 | 0.723 | 13.326 | -3.973 |
W.I.A.MeA.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC1=O | 5 | 76 | 38 | 2,888 | 508 | -115.27973 | 48.365 | 298.15 | 0.463 | 12.719 | -3.792 |
T.S.MeT.S.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 67 | 35 | 847 | 368 | -115.40252 | 64.916 | 298.15 | 0.567 | 8.609 | -2.567 |
G.MeT.MeS.F.Men | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)NCC(=O)N1C | 5 | 75 | 39 | 2,364 | 511 | -122.15515 | 53.568 | 298.15 | 0.529 | 11.199 | -3.339 |
C.G.Met.G.S | C[C@H](O)[C@@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 5 | 53 | 28 | 981 | 481 | -91.34955 | 41.912 | 298.15 | 0.841 | 8.912 | -2.657 |
L.MeT.G.N.a | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 67 | 33 | 1,905 | 579 | -106.37711 | 49.926 | 298.15 | 0.279 | 10.834 | -3.23 |
P.T.T.Meq.n | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 39 | 1,078 | 489 | -125.43186 | 37.37 | 298.15 | 0.64 | 10.15 | -3.026 |
C.G.A.G.Y | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 56 | 31 | 1,320 | 721 | -95.85386 | 7.036 | 298.15 | 0.96 | 11.688 | -3.485 |
q.L.A.Q.MeG | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 73 | 36 | 858 | 271 | -115.14551 | 49.806 | 298.15 | 0.351 | 10.882 | -3.244 |
I.T.A.q.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 38 | 1,139 | 321 | -122.37695 | 34.933 | 298.15 | 0.458 | 11.346 | -3.383 |
Y.N.C.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 67 | 37 | 261 | 122 | -115.92107 | 21.545 | 298.15 | 0.628 | 8.354 | -2.491 |
N.C.W.G.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 44 | 1,023 | 923 | -131.31586 | 11.992 | 298.15 | 1.151 | 9.449 | -2.817 |
V.W.y.G.G | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 75 | 41 | 1,272 | 790 | -121.57448 | 25.521 | 298.15 | 0.743 | 10.446 | -3.114 |
MeC.p.P.Q.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H]1CS | 5 | 70 | 36 | 792 | 535 | -113.11884 | 18.12 | 298.15 | 0.665 | 7.804 | -2.327 |
A.N.P.S.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 35 | 165 | 99 | -111.86425 | 74.52 | 298.15 | 0.351 | 3.944 | -1.176 |
L.V.C.t.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 37 | 2,841 | 1,278 | -119.12646 | 31.223 | 298.15 | 0.672 | 10.95 | -3.265 |
G.C.P.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 57 | 31 | 127 | 124 | -98.29158 | 57.162 | 298.15 | 0.612 | 3.164 | -0.943 |
W.W.S.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 49 | 283 | 282 | -146.1988 | 12.455 | 298.15 | 1.107 | 7.849 | -2.34 |
A.S.N.MeF.G | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 65 | 35 | 484 | 121 | -108.59383 | 29.504 | 298.15 | 0.351 | 9.225 | -2.751 |
I.T.G.W.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 40 | 2,685 | 1,346 | -122.50873 | 45.703 | 298.15 | 0.509 | 11.861 | -3.536 |
Mes.Met.I.Men.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 91 | 46 | 2,504 | 897 | -142.56788 | 33.745 | 298.15 | 0.488 | 12.396 | -3.696 |
Y.P.C.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 84 | 41 | 2,990 | 1,646 | -126.5189 | 19.735 | 298.15 | 0.6 | 13.002 | -3.876 |
C.C.G.c.C | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N1 | 5 | 51 | 28 | 528 | 523 | -89.79312 | 27.542 | 298.15 | 1.06 | 6.115 | -1.823 |
MeY.i.MeT.S.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 85 | 43 | 2,738 | 883 | -135.73525 | 25.898 | 298.15 | 0.333 | 12.65 | -3.772 |
MeQ.T.Y.F.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 51 | 1,776 | 846 | -151.95317 | 47.827 | 298.15 | 0.488 | 10.377 | -3.094 |
V.L.T.Mec.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 35 | 2,714 | 829 | -113.52573 | 17.56 | 298.15 | 0.335 | 13.572 | -4.047 |
G.V.L.A.t | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 66 | 31 | 2,724 | 706 | -99.87963 | 27.22 | 298.15 | 0.501 | 12.805 | -3.818 |
MeC.N.MeC.V.s | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 69 | 35 | 1,036 | 456 | -112.86668 | 29.44 | 298.15 | 0.339 | 10.113 | -3.015 |
W.A.Q.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 44 | 1,001 | 321 | -134.60503 | 14.085 | 298.15 | 0.612 | 12.491 | -3.724 |
F.Q.L.C.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 41 | 1,781 | 867 | -126.778 | 56.7 | 298.15 | 0.495 | 11.194 | -3.337 |
N.MeI.T.f.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 87 | 44 | 1,345 | 340 | -137.26682 | 61.908 | 298.15 | 0.35 | 11.192 | -3.337 |
N.MeN.l.V.N | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 40 | 1,159 | 405 | -127.97407 | 63.94 | 298.15 | 0.28 | 10.764 | -3.209 |
I.F.Y.T.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 93 | 46 | 7,337 | 3,675 | -140.06666 | 19.075 | 298.15 | 0.759 | 13.374 | -3.987 |
c.Mev.Y.L.Men | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 87 | 43 | 3,629 | 1,017 | -134.02049 | 17.234 | 298.15 | 0.486 | 13.894 | -4.143 |
F.Mes.MeY.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 45 | 3,325 | 977 | -136.89652 | 22.166 | 298.15 | 0.37 | 13.598 | -4.054 |
N.V.A.W.MeG | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 74 | 39 | 689 | 147 | -118.60808 | 32.184 | 298.15 | 0.37 | 11.717 | -3.493 |
V.G.W.G.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 65 | 35 | 1,633 | 1,088 | -106.66915 | 19.294 | 298.15 | 0.879 | 10.575 | -3.153 |
W.S.Q.Meq.V | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 1,319 | 620 | -141.83624 | 39.762 | 298.15 | 0.465 | 9.933 | -2.962 |
P.MeY.p.L.Y | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 47 | 3,697 | 1,491 | -141.22392 | 5.99 | 298.15 | 0.776 | 13.931 | -4.153 |
W.F.G.Y.S | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 5 | 83 | 47 | 1,710 | 1,372 | -137.35989 | 9.005 | 298.15 | 1.171 | 11.46 | -3.417 |
P.F.L.l.Q | 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](CC(C)C)NC1=O | 5 | 89 | 43 | 3,323 | 949 | -132.02676 | 36.161 | 298.15 | 0.557 | 13.01 | -3.879 |
C.A.T.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 37 | 2,691 | 1,171 | -114.84815 | 19.476 | 298.15 | 0.493 | 12.302 | -3.668 |
P.L.S.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 74 | 35 | 1,688 | 860 | -112.42883 | 33.768 | 298.15 | 0.51 | 11.63 | -3.468 |
V.c.f.t.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC1=O | 5 | 81 | 42 | 1,704 | 894 | -126.57286 | 39.6 | 298.15 | 0.452 | 9.813 | -2.926 |
Q.G.A.W.T | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 72 | 39 | 443 | 191 | -119.51053 | 41.991 | 298.15 | 0.574 | 8.012 | -2.389 |
MeY.Q.I.S.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 43 | 1,728 | 726 | -135.73964 | 49.697 | 298.15 | 0.393 | 10.476 | -3.124 |
Men.T.P.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 75 | 37 | 2,840 | 1,139 | -118.92716 | 22.024 | 298.15 | 0.805 | 12.644 | -3.77 |
Y.P.c.MeW.N | CN1C(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 87 | 48 | 1,987 | 1,370 | -142.97506 | 14.722 | 298.15 | 1.208 | 11.397 | -3.398 |
MeF.V.T.T.MeF | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 90 | 45 | 2,477 | 319 | -136.89215 | 50.235 | 298.15 | 0.423 | 13.409 | -3.998 |
G.T.I.V.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 34 | 1,517 | 285 | -109.54314 | 56.797 | 298.15 | 0.38 | 11.659 | -3.476 |
MeV.Q.T.MeC.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 86 | 40 | 2,735 | 694 | -128.62302 | 56.561 | 298.15 | 0.275 | 11.783 | -3.513 |
MeG.T.MeG.MeW.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C1=O | 5 | 71 | 37 | 2,465 | 513 | -113.01021 | 39.803 | 298.15 | 0.519 | 13.013 | -3.88 |
Q.Meq.G.Mei.Meq | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)NCC(=O)N1C | 5 | 86 | 42 | 2,048 | 678 | -134.29801 | 87.23 | 298.15 | 0.156 | 11.49 | -3.426 |
Mey.MeT.T.Meq.N | C[C@@H](O)[C@@H]1NC(=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)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 89 | 46 | 3,834 | 1,151 | -145.40327 | 18.523 | 298.15 | 0.452 | 12.465 | -3.717 |
W.C.T.V.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 76 | 40 | 1,079 | 619 | -123.48949 | 47.049 | 298.15 | 0.409 | 9.34 | -2.785 |
V.L.S.T.G | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 32 | 1,005 | 216 | -103.94523 | 59.58 | 298.15 | 0.261 | 10.651 | -3.176 |
W.C.P.W.P | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 87 | 48 | 423 | 420 | -139.13968 | 12.61 | 298.15 | 0.932 | 7.24 | -2.159 |
W.T.N.Y.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 87 | 49 | 335 | 176 | -148.14005 | 39.198 | 298.15 | 0.545 | 7.245 | -2.16 |
l.t.MeF.C.c | CC(C)C[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 78 | 39 | 3,605 | 2,215 | -121.25963 | 11.945 | 298.15 | 0.688 | 12.663 | -3.776 |
S.S.MeA.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 33 | 1,792 | 443 | -107.10926 | 38.483 | 298.15 | 0.513 | 11.932 | -3.557 |
Y.l.W.Q.P | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 50 | 1,591 | 814 | -149.2356 | 11.78 | 298.15 | 0.78 | 12.103 | -3.609 |
MeY.w.W.V.Mec | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 102 | 55 | 4,250 | 2,624 | -160.12361 | 15.872 | 298.15 | 0.706 | 13.133 | -3.916 |
Q.T.N.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 892 | 276 | -128.87167 | 24.265 | 298.15 | 0.61 | 11.403 | -3.4 |
T.L.G.G.W | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 5 | 71 | 37 | 1,839 | 1,151 | -113.00718 | 26.637 | 298.15 | 0.717 | 11.342 | -3.382 |
S.Q.V.Q.MeS | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 38 | 781 | 240 | -123.27419 | 35.792 | 298.15 | 0.359 | 9.559 | -2.85 |
P.P.I.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 85 | 38 | 6,239 | 2,335 | -119.12811 | 28.398 | 298.15 | 0.58 | 14.354 | -4.28 |
V.T.N.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 34 | 735 | 118 | -109.54703 | 61.473 | 298.15 | 0.363 | 11.42 | -3.405 |
A.MeT.A.C.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 70 | 33 | 3,596 | 699 | -106.29619 | 11.018 | 298.15 | 0.305 | 13.812 | -4.118 |
L.i.I.MeY.MeY | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 105 | 50 | 10,234 | 2,891 | -152.7473 | 11.867 | 298.15 | 0.792 | 15.818 | -4.716 |
Q.I.V.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 39 | 1,451 | 365 | -124.64289 | 88.261 | 298.15 | 0.104 | 11.513 | -3.433 |
P.L.G.G.W | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 5 | 71 | 37 | 719 | 336 | -111.09838 | 34.579 | 298.15 | 0.476 | 8.07 | -2.406 |
C.F.A.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 38 | 1,067 | 445 | -117.27678 | 52.636 | 298.15 | 0.61 | 9.938 | -2.963 |
L.S.C.Mec.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 37 | 2,069 | 746 | -119.1986 | 16.674 | 298.15 | 0.589 | 12.127 | -3.616 |
Mev.W.MeW.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 108 | 53 | 8,083 | 3,099 | -156.91113 | 59.647 | 298.15 | 0.328 | 14.382 | -4.288 |
Mew.L.C.A.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 87 | 44 | 3,237 | 1,151 | -134.51866 | 18.952 | 298.15 | 0.37 | 12.66 | -3.775 |
T.C.Y.Mef.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 92 | 49 | 3,606 | 1,333 | -145.53182 | 26.777 | 298.15 | 0.669 | 12.506 | -3.729 |
V.Mei.MeL.s.P | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 85 | 38 | 6,742 | 1,427 | -121.03591 | 5.295 | 298.15 | 0.487 | 14.016 | -4.179 |
V.N.Y.W.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 47 | 1,656 | 1,055 | -140.82081 | 23.422 | 298.15 | 0.725 | 9.884 | -2.947 |
MeI.V.I.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 46 | 8,492 | 3,232 | -140.60831 | 19.805 | 298.15 | 0.355 | 14.488 | -4.32 |
L.A.A.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C1=O | 5 | 72 | 33 | 4,231 | 1,048 | -104.30738 | 16.02 | 298.15 | 0.708 | 13.89 | -4.141 |
c.MeT.Q.Mef.Mev | CC(C)[C@@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 87 | 43 | 2,463 | 447 | -134.01274 | 81.588 | 298.15 | 0.29 | 11.315 | -3.374 |
Y.A.Y.Q.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 50 | 1,720 | 1,120 | -149.70711 | 9.129 | 298.15 | 0.327 | 10.907 | -3.252 |
N.MeC.P.P.C | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]1CS | 5 | 67 | 35 | 516 | 280 | -109.94743 | 18.312 | 298.15 | 0.561 | 7.437 | -2.217 |
Mef.I.N.P.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 41 | 1,864 | 593 | -126.58468 | 36.893 | 298.15 | 0.702 | 11.015 | -3.284 |
Men.Y.V.Y.Men | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 49 | 3,619 | 1,270 | -149.90483 | 9.353 | 298.15 | 0.585 | 14.269 | -4.254 |
A.G.Q.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 64 | 33 | 574 | 175 | -105.64101 | 39.715 | 298.15 | 0.225 | 9.138 | -2.725 |
Mey.C.G.G.A | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 59 | 32 | 2,234 | 905 | -99.0193 | 15.104 | 298.15 | 0.742 | 11.62 | -3.465 |
S.Mew.Mey.V.F | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 98 | 52 | 2,421 | 797 | -153.19566 | 10.974 | 298.15 | 0.262 | 12.21 | -3.64 |
V.G.L.MeG.f | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O | 5 | 72 | 35 | 3,050 | 955 | -107.53416 | 12.849 | 298.15 | 0.634 | 13.76 | -4.103 |
T.S.V.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 67 | 32 | 3,272 | 1,329 | -103.93994 | 23.403 | 298.15 | 0.817 | 12.784 | -3.812 |
f.Mev.Q.f.Mew | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 103 | 54 | 3,221 | 1,418 | -157.88428 | 20.206 | 298.15 | 0.423 | 12.235 | -3.648 |
L.L.t.V.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 79 | 36 | 3,566 | 1,662 | -116.61369 | 45.724 | 298.15 | 0.426 | 12.879 | -3.84 |
A.A.I.S.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 33 | 1,243 | 543 | -106.37301 | 46.464 | 298.15 | 0.504 | 10.488 | -3.127 |
L.N.T.I.q | 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](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 83 | 40 | 1,774 | 768 | -128.71034 | 60.138 | 298.15 | 0.242 | 11.593 | -3.456 |
Q.T.P.I.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 88 | 44 | 2,568 | 694 | -137.00304 | 13.471 | 298.15 | 0.563 | 12.415 | -3.701 |
F.P.L.Y.C | CC(C)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 | 85 | 44 | 3,475 | 1,813 | -131.9012 | 3.686 | 298.15 | 0.893 | 13.911 | -4.148 |
P.V.Met.G.MeC | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 68 | 33 | 4,682 | 1,074 | -105.27794 | 12.92 | 298.15 | 0.744 | 14.248 | -4.248 |
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