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.Y.Y.p.p | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 81 | 44 | 1,273 | 921 | -132.62561 | 6.129 | 298.15 | 1.06 | 11.284 | -3.364 |
C.Y.Q.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 42 | 880 | 726 | -131.91575 | 15.087 | 298.15 | 0.764 | 7.697 | -2.295 |
I.I.P.G.t | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 73 | 34 | 3,665 | 1,267 | -108.36618 | 15.808 | 298.15 | 0.665 | 13.773 | -4.106 |
I.Y.T.C.y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 45 | 3,809 | 2,318 | -137.89023 | 7.096 | 298.15 | 1.051 | 13.534 | -4.035 |
Y.MeI.V.F.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 100 | 51 | 6,088 | 2,791 | -151.79802 | 5.629 | 298.15 | 0.755 | 14.378 | -4.287 |
C.N.Y.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 41 | 2,334 | 1,351 | -126.67527 | 3.721 | 298.15 | 0.799 | 13.578 | -4.048 |
V.T.S.W.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 38 | 1,267 | 617 | -117.0754 | 40.587 | 298.15 | 0.482 | 9.355 | -2.789 |
MeQ.p.T.Y.Men | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 45 | 2,289 | 955 | -140.3294 | 25.855 | 298.15 | 0.649 | 11.807 | -3.52 |
T.Q.P.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 42 | 749 | 351 | -128.00251 | 32.035 | 298.15 | 0.618 | 8.699 | -2.593 |
T.A.MeL.G.G | CC(C)C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 60 | 29 | 1,006 | 165 | -93.54457 | 37.346 | 298.15 | 0.233 | 12.015 | -3.582 |
Y.L.Y.S.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 47 | 1,788 | 1,091 | -144.30593 | 16.391 | 298.15 | 0.498 | 11.003 | -3.28 |
G.L.s.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 5 | 72 | 33 | 4,739 | 2,207 | -106.20852 | 7.058 | 298.15 | 0.543 | 13.311 | -3.969 |
A.Mes.MeA.L.T | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 33 | 2,818 | 856 | -107.10753 | 48.167 | 298.15 | 0.467 | 12.258 | -3.655 |
L.V.n.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 91 | 43 | 2,614 | 319 | -133.03798 | 84.689 | 298.15 | 0.129 | 14.129 | -4.213 |
I.N.L.W.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 95 | 46 | 3,951 | 1,892 | -140.77394 | 70.755 | 298.15 | 0.26 | 13.372 | -3.987 |
a.Q.C.Y.Q | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 41 | 654 | 348 | -127.85815 | 15.608 | 298.15 | 0.564 | 8.773 | -2.616 |
MeL.G.Men.N.V | CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 76 | 37 | 3,519 | 1,067 | -118.30126 | 22.359 | 298.15 | 0.494 | 13.243 | -3.949 |
a.MeA.S.P.a | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | 5 | 58 | 29 | 1,126 | 159 | -92.53258 | 42.449 | 298.15 | 0.49 | 11.193 | -3.337 |
L.G.L.A.l | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 74 | 33 | 5,353 | 1,990 | -105.31352 | 33.127 | 298.15 | 0.504 | 14.8 | -4.412 |
MeA.Met.MeW.Y.MeW | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 105 | 56 | 6,179 | 1,987 | -164.09883 | 13.936 | 298.15 | 0.556 | 14.685 | -4.378 |
MeN.C.F.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 73 | 39 | 1,622 | 629 | -121.42514 | 9.553 | 298.15 | 0.658 | 11.966 | -3.568 |
V.MeY.A.Q.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 87 | 45 | 1,868 | 627 | -136.16644 | 50.514 | 298.15 | 0.327 | 11.016 | -3.284 |
Mes.G.MeN.Mes.G | CN1C(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H]1CO | 5 | 59 | 31 | 617 | 86 | -100.93594 | 68.539 | 298.15 | 0.39 | 8.607 | -2.566 |
V.G.T.C.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 62 | 31 | 1,439 | 566 | -100.85911 | 38.854 | 298.15 | 0.553 | 9.461 | -2.821 |
G.N.Q.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 40 | 1,228 | 585 | -123.69281 | 14.054 | 298.15 | 0.44 | 11.112 | -3.313 |
I.Y.i.i.y | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 99 | 48 | 6,034 | 3,283 | -146.40962 | 13.727 | 298.15 | 0.595 | 14.782 | -4.407 |
V.Q.MeV.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 81 | 37 | 3,367 | 795 | -118.14373 | 42.715 | 298.15 | 0.306 | 13.402 | -3.996 |
F.MeC.T.MeY.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 92 | 49 | 6,789 | 2,902 | -145.53301 | 7.366 | 298.15 | 0.694 | 14.813 | -4.416 |
A.Men.Met.A.s | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)NC1=O | 5 | 65 | 33 | 2,015 | 271 | -107.27373 | 6.578 | 298.15 | 0.267 | 11.546 | -3.443 |
W.T.V.C.N | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 42 | 1,465 | 824 | -129.08775 | 38.71 | 298.15 | 0.516 | 9.839 | -2.933 |
l.MeT.Y.Mei.p | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 93 | 44 | 7,597 | 2,541 | -136.83126 | 30.683 | 298.15 | 0.622 | 14.27 | -4.255 |
V.W.L.MeI.W | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 105 | 52 | 7,859 | 2,881 | -153.74139 | 42.757 | 298.15 | 0.536 | 14.515 | -4.328 |
L.MeL.Q.s.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 88 | 40 | 4,326 | 1,447 | -128.54188 | 11.767 | 298.15 | 0.619 | 13.694 | -4.083 |
F.T.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@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 40 | 1,451 | 157 | -123.26179 | 43.185 | 298.15 | 0.315 | 12.113 | -3.612 |
MeG.MeG.Mel.G.W | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N(C)CC(=O)N1C | 5 | 73 | 37 | 2,531 | 545 | -112.10674 | 20.946 | 298.15 | 0.506 | 13.827 | -4.123 |
MeC.S.L.V.F | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 39 | 2,132 | 684 | -121.17967 | 44.386 | 298.15 | 0.335 | 11.667 | -3.478 |
L.A.I.P.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 35 | 3,256 | 337 | -110.63765 | 53.528 | 298.15 | 0.511 | 13.334 | -3.976 |
W.N.P.t.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 41 | 537 | 223 | -124.83394 | 70.756 | 298.15 | 0.577 | 6.985 | -2.082 |
W.Q.I.A.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 81 | 42 | 1,312 | 694 | -129.00363 | 27.051 | 298.15 | 0.502 | 10.828 | -3.228 |
C.MeG.A.MeC.Y | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 5 | 66 | 35 | 2,740 | 969 | -108.60585 | 13.766 | 298.15 | 0.813 | 13.278 | -3.959 |
Y.I.I.Y.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 99 | 48 | 7,734 | 2,583 | -146.40955 | 17.778 | 298.15 | 0.787 | 14.893 | -4.44 |
Q.A.Mew.P.N | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 82 | 44 | 755 | 332 | -133.59666 | 17.752 | 298.15 | 0.528 | 9.568 | -2.853 |
W.Y.V.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 48 | 3,579 | 1,867 | -142.73673 | 23.753 | 298.15 | 0.589 | 12.892 | -3.844 |
P.MeY.S.G.W | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 80 | 44 | 1,238 | 645 | -130.96244 | 26.014 | 298.15 | 0.931 | 9.352 | -2.788 |
Y.n.MeA.Mev.N | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 81 | 42 | 2,900 | 810 | -130.93815 | 18.131 | 298.15 | 0.411 | 12.931 | -3.855 |
F.Y.G.MeY.F | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 92 | 51 | 2,133 | 1,134 | -147.68697 | 13.506 | 298.15 | 0.585 | 11.779 | -3.512 |
P.Q.F.C.W | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 47 | 1,417 | 1,220 | -138.89996 | 6.126 | 298.15 | 1.193 | 10.923 | -3.257 |
t.MeN.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](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 81 | 41 | 1,106 | 534 | -132.03864 | 13.767 | 298.15 | 0.408 | 10.546 | -3.144 |
T.Q.q.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 38 | 914 | 421 | -123.36287 | 20.546 | 298.15 | 0.727 | 9.947 | -2.966 |
L.Met.Met.f.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 93 | 45 | 4,327 | 988 | -141.16249 | 46 | 298.15 | 0.701 | 11.73 | -3.497 |
C.Mef.P.p.F | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 5 | 82 | 43 | 2,077 | 887 | -126.8214 | 10.676 | 298.15 | 0.717 | 11.784 | -3.513 |
l.I.Q.C.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 38 | 3,237 | 1,896 | -122.29172 | 43.136 | 298.15 | 0.651 | 11.733 | -3.498 |
Q.V.T.T.A | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 71 | 35 | 1,215 | 177 | -113.61282 | 50.582 | 298.15 | 0.42 | 11.021 | -3.286 |
T.Y.W.l.V | CC(C)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 | 2,784 | 1,435 | -144.64921 | 53.348 | 298.15 | 0.467 | 11.321 | -3.375 |
Mev.Mei.Mev.P.p | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 88 | 39 | 4,389 | 81 | -122.28403 | 56.67 | 298.15 | 0.536 | 14.202 | -4.234 |
G.Y.V.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 77 | 39 | 3,939 | 1,835 | -121.27293 | 8.391 | 298.15 | 0.742 | 13.257 | -3.953 |
Q.MeW.P.L.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 46 | 2,570 | 1,068 | -139.76547 | 36.196 | 298.15 | 0.539 | 12.369 | -3.688 |
Mey.F.T.MeW.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 101 | 53 | 4,099 | 1,592 | -156.36679 | 21.323 | 298.15 | 0.481 | 12.841 | -3.828 |
F.N.F.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 43 | 1,889 | 729 | -128.91875 | 29.409 | 298.15 | 0.778 | 11.345 | -3.383 |
C.Mev.l.P.V | CC(C)C[C@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 36 | 3,304 | 911 | -113.886 | 34.142 | 298.15 | 0.709 | 12.815 | -3.821 |
G.MeN.V.A.Q | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 67 | 34 | 931 | 311 | -108.80686 | 56.455 | 298.15 | 0.428 | 10.254 | -3.057 |
MeT.w.Y.w.f | C[C@@H](O)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 106 | 59 | 3,255 | 2,097 | -169.49907 | 25.717 | 298.15 | 0.784 | 11.94 | -3.56 |
I.I.S.L.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 75 | 34 | 5,811 | 2,660 | -109.37255 | 19.695 | 298.15 | 0.667 | 13.589 | -4.052 |
Q.C.C.T.p | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 5 | 67 | 35 | 1,327 | 1,010 | -111.86345 | 13.666 | 298.15 | 1.013 | 9.531 | -2.842 |
L.T.V.I.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 90 | 39 | 6,840 | 2,122 | -125.21617 | 9.885 | 298.15 | 0.632 | 14.39 | -4.29 |
V.F.G.I.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 69 | 34 | 2,459 | 875 | -104.36362 | 27.901 | 298.15 | 0.562 | 12.853 | -3.832 |
A.G.C.C.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 49 | 26 | 1,347 | 688 | -83.30235 | 26.122 | 298.15 | 1.029 | 10.247 | -3.055 |
C.W.F.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 53 | 2,928 | 2,001 | -152.87606 | 17.32 | 298.15 | 0.662 | 11.54 | -3.441 |
T.V.Y.F.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 51 | 3,175 | 1,834 | -150.03326 | 24.139 | 298.15 | 0.809 | 12.221 | -3.644 |
V.Q.C.MeV.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 35 | 2,056 | 110 | -111.8956 | 37.018 | 298.15 | 0.322 | 11.995 | -3.576 |
L.N.A.Y.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 41 | 1,809 | 859 | -127.77216 | 17.233 | 298.15 | 0.588 | 12.392 | -3.695 |
G.L.I.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 42 | 4,590 | 1,774 | -125.5866 | 16.789 | 298.15 | 0.713 | 14.449 | -4.308 |
Met.c.W.Meq.MeG | C[C@H](O)[C@@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)CC(=O)N1C | 5 | 82 | 43 | 2,018 | 681 | -132.25209 | 27.476 | 298.15 | 0.368 | 11.793 | -3.516 |
Y.p.i.q.S | CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 82 | 42 | 1,252 | 589 | -130.66593 | 28.755 | 298.15 | 0.605 | 10.327 | -3.079 |
s.P.Mey.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 5 | 75 | 38 | 4,205 | 2,225 | -117.83082 | 7.139 | 298.15 | 0.994 | 13.95 | -4.159 |
T.F.T.N.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 47 | 923 | 371 | -141.63179 | 42.444 | 298.15 | 0.417 | 8.839 | -2.635 |
MeW.Mec.F.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 101 | 53 | 4,131 | 2,012 | -155.54632 | 2.941 | 298.15 | 0.559 | 14.615 | -4.357 |
L.a.t.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](C)NC1=O | 5 | 72 | 33 | 4,286 | 1,096 | -106.21697 | 36.103 | 298.15 | 0.568 | 13.445 | -4.009 |
Q.C.N.MeW.MeF | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 92 | 50 | 1,719 | 740 | -149.5711 | 38.949 | 298.15 | 0.569 | 9.519 | -2.838 |
P.G.MeV.Y.S | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 5 | 72 | 37 | 1,238 | 432 | -114.66411 | 36.347 | 298.15 | 0.507 | 10.591 | -3.158 |
N.T.Mev.c.s | CC(C)[C@@H]1C(=O)N[C@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 69 | 35 | 1,565 | 483 | -113.68695 | 49.439 | 298.15 | 0.199 | 11.094 | -3.308 |
MeA.y.c.MeV.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 83 | 40 | 4,216 | 843 | -124.3508 | 27.681 | 298.15 | 0.543 | 13.625 | -4.062 |
P.A.W.C.MeF | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 44 | 1,344 | 594 | -129.23696 | 26.411 | 298.15 | 0.61 | 10.187 | -3.037 |
MeF.Y.G.S.G | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 69 | 38 | 802 | 390 | -114.72717 | 7.486 | 298.15 | 1.036 | 10.803 | -3.221 |
F.L.MeV.W.MeV | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 101 | 49 | 6,535 | 1,918 | -146.00086 | 23.24 | 298.15 | 0.48 | 14.701 | -4.383 |
A.A.P.C.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 59 | 31 | 359 | 82 | -98.21536 | 51.499 | 298.15 | 0.657 | 7.652 | -2.281 |
V.I.T.L.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 35 | 1,949 | 371 | -112.54695 | 38.91 | 298.15 | 0.273 | 13.492 | -4.023 |
V.L.Q.C.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 37 | 2,011 | 482 | -118.22797 | 48.296 | 298.15 | 0.311 | 10.746 | -3.204 |
W.MeV.L.Q.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 45 | 2,072 | 1,017 | -138.50493 | 67.292 | 298.15 | 0.212 | 11.313 | -3.373 |
W.Q.Mew.Mew.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 111 | 60 | 3,495 | 1,225 | -173.3699 | 40.946 | 298.15 | 0.431 | 10.901 | -3.25 |
MeG.W.MeG.N.W | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | 5 | 82 | 46 | 1,178 | 638 | -134.90605 | 18.335 | 298.15 | 0.664 | 9.959 | -2.969 |
W.W.P.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 93 | 51 | 623 | 608 | -148.72575 | 15.43 | 298.15 | 1.094 | 7.38 | -2.2 |
F.F.Mew.Y.C | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 99 | 55 | 1,636 | 967 | -157.76676 | 14.366 | 298.15 | 0.5 | 11.252 | -3.355 |
Y.A.L.C.s | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 72 | 37 | 3,030 | 2,136 | -115.75434 | 5.413 | 298.15 | 0.782 | 13.654 | -4.071 |
A.S.Y.Q.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 38 | 862 | 590 | -119.90404 | 16.331 | 298.15 | 0.64 | 9.3 | -2.773 |
W.S.Mef.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 51 | 1,746 | 1,011 | -150.93073 | 34.705 | 298.15 | 0.752 | 10.666 | -3.18 |
G.MeG.T.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)CNC1=O | 5 | 64 | 31 | 2,364 | 667 | -100.77731 | 22.164 | 298.15 | 0.581 | 11.942 | -3.561 |
T.Mey.V.p.Mec | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 82 | 41 | 2,334 | 697 | -127.42206 | 22.29 | 298.15 | 0.604 | 12.232 | -3.647 |
W.Y.F.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 51 | 2,537 | 2,001 | -149.37355 | 4.36 | 298.15 | 1.037 | 11.881 | -3.542 |
T.W.q.C.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 43 | 2,271 | 1,540 | -133.15227 | 16.64 | 298.15 | 0.723 | 10.351 | -3.086 |
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