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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeG.Men.Q.Mew.Men.Meq | CN1CC(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C1=O | 6 | 108 | 57 | 1,970 | 231 | -176.25329 | 57.164 | 298.15 | 0.395 | 12.549 | -3.742 |
V.G.MeA.MeW.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 103 | 52 | 5,288 | 1,367 | -156.57889 | 38.653 | 298.15 | 0.461 | 13.665 | -4.074 |
q.G.MeQ.G.A.MeN | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 78 | 41 | 762 | 209 | -131.30611 | 23.869 | 298.15 | 0.418 | 10.795 | -3.218 |
MeF.s.Mec.I.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 6 | 90 | 44 | 3,704 | 1,987 | -137.17646 | 19.269 | 298.15 | 0.674 | 13.13 | -3.915 |
Y.W.L.Y.Q.MeA | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 115 | 61 | 5,778 | 2,420 | -182.04617 | 5.411 | 298.15 | 0.856 | 13.59 | -4.052 |
MeC.V.C.S.C.T | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 77 | 39 | 1,711 | 1,067 | -126.51665 | 17.59 | 298.15 | 0.827 | 11.464 | -3.418 |
T.T.MeT.Men.Q.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=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@@H](C)O)NC1=O | 6 | 86 | 44 | 451 | 28 | -143.34921 | 89.899 | 298.15 | 0.121 | 10.288 | -3.067 |
Mec.Meq.P.V.W.A | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 98 | 50 | 3,170 | 1,175 | -152.68092 | 35.407 | 298.15 | 0.546 | 12.206 | -3.639 |
I.A.P.P.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 87 | 41 | 3,419 | 976 | -128.8801 | 40.722 | 298.15 | 0.8 | 12.105 | -3.609 |
Y.A.N.L.Y.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 92 | 49 | 1,748 | 782 | -149.91212 | 28.786 | 298.15 | 0.668 | 11.092 | -3.307 |
T.i.S.Mef.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 96 | 46 | 2,087 | 521 | -144.33696 | 56.27 | 298.15 | 0.221 | 12.467 | -3.717 |
S.S.a.t.Q.N | C[C@H](O)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 77 | 41 | 644 | 251 | -133.84114 | 30.266 | 298.15 | 0.543 | 8.559 | -2.552 |
Q.c.P.Mev.n.G | CC(C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 82 | 42 | 538 | 195 | -133.38401 | 75.946 | 298.15 | 0.358 | 8.295 | -2.473 |
I.F.V.V.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 100 | 46 | 5,587 | 1,127 | -142.54313 | 31.77 | 298.15 | 0.55 | 15.122 | -4.509 |
W.Q.N.Met.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 112 | 59 | 914 | 282 | -179.98026 | 39.044 | 298.15 | 0.301 | 10.799 | -3.22 |
I.F.F.S.MeS.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 98 | 51 | 2,645 | 1,038 | -156.21455 | 30.183 | 298.15 | 0.688 | 11.303 | -3.37 |
V.MeY.F.Y.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 111 | 57 | 3,730 | 1,463 | -171.87035 | 51.222 | 298.15 | 0.648 | 12.457 | -3.714 |
Mes.MeA.N.S.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CO)N(C)C1=O | 6 | 79 | 40 | 982 | 261 | -130.50367 | 47.317 | 298.15 | 0.312 | 9.902 | -2.952 |
Q.A.Men.MeQ.MeQ.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 95 | 49 | 1,127 | 168 | -157.69864 | 56.902 | 298.15 | 0.162 | 10.393 | -3.099 |
Mei.T.Q.G.C.MeL | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 6 | 93 | 44 | 1,624 | 195 | -141.46492 | 44.929 | 298.15 | 0.317 | 12.311 | -3.67 |
T.C.W.L.Mef.Mef | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 114 | 59 | 3,811 | 1,820 | -174.70298 | 15.067 | 298.15 | 0.501 | 14.301 | -4.264 |
G.F.W.P.L.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 6 | 95 | 50 | 2,200 | 1,523 | -148.4034 | 10.181 | 298.15 | 0.881 | 12.252 | -3.653 |
P.P.A.MeI.I.l | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O | 6 | 98 | 44 | 8,204 | 1,888 | -138.29476 | 33.982 | 298.15 | 0.458 | 15.188 | -4.528 |
T.I.Y.L.A.Q | 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](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 49 | 3,792 | 1,302 | -154.01789 | 24.824 | 298.15 | 0.594 | 14.055 | -4.19 |
N.MeQ.MeS.MeQ.s.n | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H]1CCC(N)=O | 6 | 93 | 49 | 1,124 | 247 | -158.5877 | 53.673 | 298.15 | 0.591 | 9.762 | -2.91 |
c.T.P.A.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 6 | 86 | 44 | 2,309 | 1,044 | -137.08857 | 11.986 | 298.15 | 0.647 | 13.001 | -3.876 |
A.G.T.G.N.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 76 | 42 | 548 | 236 | -129.17587 | 36.42 | 298.15 | 0.721 | 8.788 | -2.62 |
MeC.N.N.C.A.T | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 77 | 41 | 1,531 | 562 | -132.19941 | 18.213 | 298.15 | 0.613 | 11.577 | -3.452 |
P.Mew.C.V.S.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 90 | 47 | 2,000 | 1,035 | -144.80705 | 34.615 | 298.15 | 0.861 | 10.617 | -3.165 |
Y.T.Mec.Mec.q.q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C1=O | 6 | 97 | 51 | 2,896 | 1,025 | -160.67353 | 36.589 | 298.15 | 0.727 | 11.253 | -3.355 |
S.V.MeA.C.P.c | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C1=O | 6 | 76 | 38 | 2,219 | 1,029 | -121.36461 | 30.029 | 298.15 | 0.728 | 11.046 | -3.294 |
C.G.I.G.Mes.T | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)N(C)C(=O)CNC1=O | 6 | 72 | 36 | 831 | 297 | -116.85504 | 40.851 | 298.15 | 0.351 | 10.602 | -3.161 |
MeW.C.w.w.F.s | CN1C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 6 | 117 | 66 | 1,365 | 909 | -189.24387 | 13.663 | 298.15 | 0.839 | 10.325 | -3.078 |
Q.S.S.C.Y.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 92 | 51 | 684 | 443 | -158.12388 | 35.129 | 298.15 | 0.674 | 7.069 | -2.107 |
T.G.F.MeY.V.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 105 | 56 | 3,293 | 1,042 | -166.04007 | 44.743 | 298.15 | 1.055 | 11.593 | -3.456 |
MeN.i.C.Mec.MeV.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 6 | 99 | 46 | 6,682 | 3,323 | -146.96668 | 34.622 | 298.15 | 0.571 | 13.233 | -3.945 |
A.C.A.W.MeT.N | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 86 | 46 | 2,760 | 1,064 | -141.92327 | 6.957 | 298.15 | 0.786 | 13.306 | -3.967 |
I.Mey.a.MeQ.Mey.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 113 | 56 | 6,578 | 2,825 | -172.07596 | 2.463 | 298.15 | 0.208 | 14.2 | -4.234 |
L.P.Y.C.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 98 | 48 | 5,250 | 2,199 | -149.7532 | 17.388 | 298.15 | 0.847 | 13.312 | -3.969 |
q.MeY.Mew.I.MeW.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 128 | 67 | 4,070 | 1,947 | -197.36429 | 39.948 | 298.15 | 0.357 | 13.254 | -3.952 |
Q.s.W.Y.F.L | CC(C)C[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](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 112 | 60 | 2,724 | 922 | -178.86829 | 23.791 | 298.15 | 0.907 | 13.053 | -3.892 |
Mec.S.A.G.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 72 | 36 | 2,215 | 1,142 | -116.85016 | 30.939 | 298.15 | 0.643 | 10.333 | -3.081 |
L.P.P.Q.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 102 | 47 | 4,366 | 1,887 | -147.96223 | 58.061 | 298.15 | 0.43 | 13.709 | -4.087 |
MeF.T.MeF.P.A.F | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 104 | 54 | 3,895 | 1,158 | -159.535 | 33.213 | 298.15 | 0.627 | 13.507 | -4.027 |
MeI.V.Q.f.G.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 98 | 47 | 4,080 | 606 | -145.86791 | 16.517 | 298.15 | 0.427 | 14.769 | -4.403 |
N.A.Q.P.L.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 93 | 45 | 3,171 | 830 | -142.80616 | 55.82 | 298.15 | 0.367 | 12.92 | -3.852 |
G.I.T.F.V.P | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 90 | 44 | 1,964 | 577 | -136.09613 | 40.171 | 298.15 | 0.273 | 11.926 | -3.556 |
P.F.G.A.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 6 | 89 | 43 | 1,952 | 256 | -132.0316 | 68.693 | 298.15 | 0.285 | 11.689 | -3.485 |
MeL.C.W.Mec.C.W | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 106 | 56 | 3,630 | 2,199 | -166.81849 | 21.755 | 298.15 | 0.996 | 11.988 | -3.574 |
C.L.T.L.V.t | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 43 | 5,943 | 2,835 | -139.03322 | 22.065 | 298.15 | 0.683 | 13.34 | -3.977 |
T.N.L.Mey.Mey.q | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 112 | 58 | 1,989 | 712 | -179.47484 | 67.291 | 298.15 | 0.2 | 12.445 | -3.71 |
P.A.L.P.N.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 78 | 39 | 1,145 | 432 | -122.62567 | 14.139 | 298.15 | 0.608 | 11.874 | -3.54 |
A.P.A.V.MeG.N | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C1=O | 6 | 74 | 37 | 1,650 | 200 | -117.30391 | 28.778 | 298.15 | 0.397 | 11.731 | -3.498 |
N.MeT.Met.Y.l.A | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 98 | 49 | 3,996 | 1,273 | -154.91426 | 27.645 | 298.15 | 0.462 | 12.837 | -3.827 |
L.L.N.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](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 95 | 45 | 4,721 | 1,746 | -143.80954 | 81.039 | 298.15 | 0.144 | 14.583 | -4.348 |
L.c.Met.V.F.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CS)NC1=O | 6 | 99 | 47 | 3,438 | 1,364 | -146.69041 | 48.51 | 298.15 | 0.28 | 12.78 | -3.81 |
P.W.F.V.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 107 | 54 | 2,465 | 559 | -161.89794 | 64.125 | 298.15 | 0.282 | 11.892 | -3.546 |
T.A.P.W.P.S | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 87 | 46 | 705 | 351 | -140.55881 | 27.677 | 298.15 | 0.64 | 9.057 | -2.7 |
F.L.P.G.P.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 84 | 42 | 1,189 | 278 | -127.85533 | 49.328 | 298.15 | 0.534 | 10.749 | -3.205 |
I.V.C.P.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 6 | 91 | 45 | 1,376 | 140 | -142.8902 | 43.867 | 298.15 | 0.396 | 11.669 | -3.479 |
Mew.L.MeS.F.MeC.A | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 6 | 104 | 53 | 8,966 | 4,128 | -159.80569 | 27.558 | 298.15 | 0.605 | 14.216 | -4.239 |
G.Y.L.Mei.V.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 109 | 54 | 4,980 | 2,266 | -162.91106 | 0.165 | 298.15 | 0.309 | 13.767 | -4.105 |
C.Y.Q.I.W.C | CC[C@H](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](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 103 | 55 | 2,666 | 2,157 | -166.40058 | 7.021 | 298.15 | 1.033 | 13.104 | -3.907 |
F.A.W.MeL.Mel.Y | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 6 | 119 | 60 | 8,084 | 2,930 | -177.80338 | 16.82 | 298.15 | 0.583 | 15.498 | -4.621 |
G.G.P.I.S.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 82 | 43 | 1,251 | 824 | -131.1632 | 14.836 | 298.15 | 0.647 | 10.322 | -3.078 |
A.Men.Mel.y.a.f | CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 6 | 100 | 51 | 4,015 | 801 | -155.33397 | 26.872 | 298.15 | 0.343 | 14.336 | -4.274 |
G.V.P.T.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 90 | 44 | 2,170 | 408 | -136.09438 | 46.501 | 298.15 | 0.497 | 13.097 | -3.905 |
a.F.A.Q.Y.MeG | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 88 | 47 | 1,084 | 360 | -142.66971 | 78.958 | 298.15 | 0.304 | 9.257 | -2.76 |
y.P.MeI.c.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 101 | 50 | 4,066 | 1,632 | -155.34946 | 27.797 | 298.15 | 0.731 | 13.948 | -4.159 |
N.L.Q.Y.P.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 92 | 48 | 1,633 | 721 | -149.10033 | 21.306 | 298.15 | 0.809 | 11.524 | -3.436 |
V.i.MeL.W.Mev.Mef | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C1=O | 6 | 123 | 58 | 7,688 | 1,649 | -174.66463 | 52.381 | 298.15 | 0.348 | 14.425 | -4.301 |
S.a.Meq.P.i.Meq | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 94 | 46 | 5,386 | 2,308 | -146.8615 | 37.096 | 298.15 | 0.607 | 12.438 | -3.709 |
W.Q.T.A.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 92 | 48 | 821 | 171 | -149.08026 | 38.268 | 298.15 | 0.365 | 11.859 | -3.536 |
f.MeW.S.T.MeY.f | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 116 | 63 | 2,589 | 1,180 | -184.98777 | 40.773 | 298.15 | 0.746 | 11.342 | -3.382 |
N.I.MeW.s.MeW.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 125 | 67 | 6,419 | 1,468 | -196.60083 | 28.408 | 298.15 | 0.596 | 14.363 | -4.282 |
p.Q.G.L.L.W | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 100 | 50 | 2,664 | 818 | -152.60631 | 24.781 | 298.15 | 0.567 | 13.396 | -3.994 |
G.F.Q.A.A.W | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 88 | 48 | 506 | 185 | -143.16959 | 18.332 | 298.15 | 0.424 | 10.535 | -3.141 |
MeF.I.Mey.MeF.Mey.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 127 | 65 | 10,126 | 3,362 | -191.17668 | 26.075 | 298.15 | 0.778 | 15.635 | -4.662 |
N.S.n.l.F.Y | CC(C)C[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 99 | 53 | 1,628 | 642 | -162.7274 | 23.41 | 298.15 | 0.513 | 11.545 | -3.442 |
F.A.N.S.P.S | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 80 | 43 | 1,433 | 947 | -133.98211 | 11.075 | 298.15 | 0.889 | 10.902 | -3.25 |
S.C.S.Mey.s.s | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 79 | 43 | 920 | 594 | -137.61199 | 16.371 | 298.15 | 0.895 | 9.351 | -2.788 |
A.G.T.S.MeQ.MeF | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 85 | 44 | 2,471 | 988 | -138.15847 | 62.015 | 298.15 | 0.296 | 10.92 | -3.256 |
G.A.I.C.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 78 | 40 | 1,084 | 495 | -124.52581 | 18.598 | 298.15 | 0.375 | 11.973 | -3.57 |
T.G.P.l.MeT.Q | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 88 | 43 | 1,924 | 486 | -138.1072 | 17.971 | 298.15 | 0.345 | 12.168 | -3.628 |
Q.MeG.Y.V.MeG.Mes | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)CN(C)C1=O | 6 | 88 | 45 | 1,493 | 563 | -141.34172 | 61.188 | 298.15 | 0.31 | 11.6 | -3.458 |
F.MeT.W.S.Q.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 106 | 56 | 1,532 | 243 | -171.19562 | 63.854 | 298.15 | 0.364 | 11.257 | -3.356 |
G.MeW.I.A.V.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 6 | 96 | 47 | 4,931 | 1,307 | -144.84545 | 23.775 | 298.15 | 0.427 | 13.32 | -3.971 |
N.Q.W.L.S.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 109 | 59 | 1,571 | 801 | -177.30463 | 13.979 | 298.15 | 0.908 | 11.315 | -3.374 |
S.F.Q.N.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 88 | 46 | 700 | 116 | -143.76338 | 33.687 | 298.15 | 0.6 | 9.915 | -2.956 |
MeV.C.P.c.n.N | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@H](CS)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 83 | 43 | 1,374 | 381 | -136.63039 | 29.258 | 298.15 | 0.477 | 9.666 | -2.882 |
a.Y.MeV.N.W.N | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 102 | 55 | 1,455 | 483 | -166.41188 | 43.131 | 298.15 | 0.5 | 11.108 | -3.312 |
MeN.C.Y.C.T.Men | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 91 | 49 | 2,579 | 1,126 | -154.33169 | 6.039 | 298.15 | 0.811 | 12.868 | -3.837 |
G.Y.N.A.F.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 86 | 48 | 513 | 195 | -146.00215 | 37.407 | 298.15 | 0.722 | 9.311 | -2.776 |
s.S.G.S.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O | 6 | 80 | 43 | 384 | 171 | -133.97419 | 36.954 | 298.15 | 0.472 | 7.922 | -2.362 |
S.Y.A.W.L.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 99 | 53 | 2,195 | 632 | -160.80846 | 21.11 | 298.15 | 0.841 | 12.524 | -3.734 |
Men.Mec.Y.N.MeL.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 112 | 59 | 4,028 | 1,151 | -179.15063 | 35.163 | 298.15 | 0.53 | 14.075 | -4.196 |
N.Mew.W.I.T.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 105 | 56 | 2,095 | 941 | -167.64066 | 13.233 | 298.15 | 0.522 | 12.711 | -3.79 |
W.Y.Q.V.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 115 | 61 | 3,222 | 844 | -182.05084 | 24.21 | 298.15 | 0.608 | 13.814 | -4.119 |
Mec.V.Mel.L.A.Mec | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC1=O | 6 | 95 | 43 | 6,248 | 2,197 | -137.30883 | 39.553 | 298.15 | 0.382 | 14.069 | -4.195 |
P.N.MeQ.S.Mes.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 92 | 46 | 1,761 | 630 | -147.75899 | 41.005 | 298.15 | 0.387 | 10.581 | -3.155 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.