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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
V.F.Men.L.C | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 41 | 2,059 | 806 | -126.77749 | 31.802 | 298.15 | 0.578 | 12.343 | -3.68 |
G.G.Mec.Q.Mew | CN1C(=O)CNC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CS | 5 | 72 | 39 | 689 | 196 | -118.69115 | 45.676 | 298.15 | 0.739 | 8.397 | -2.504 |
T.A.V.V.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 38 | 1,957 | 541 | -118.84913 | 30.77 | 298.15 | 0.598 | 11.962 | -3.566 |
Y.N.C.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 41 | 677 | 466 | -128.75213 | 19.361 | 298.15 | 0.815 | 8.749 | -2.609 |
a.Mev.MeS.F.T | CC(C)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N1C | 5 | 77 | 38 | 2,510 | 425 | -118.83269 | 20.535 | 298.15 | 0.222 | 13.224 | -3.943 |
C.P.C.C.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 5 | 71 | 39 | 1,166 | 1,135 | -117.67257 | 8.406 | 298.15 | 1.468 | 9.84 | -2.934 |
G.T.S.N.C | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 57 | 31 | 413 | 264 | -101.01715 | 31.078 | 298.15 | 0.802 | 7.192 | -2.144 |
C.A.Y.G.F | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 69 | 38 | 2,092 | 1,390 | -113.90892 | 3.756 | 298.15 | 0.943 | 12.878 | -3.839 |
Mef.N.Q.A.n | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 78 | 42 | 1,505 | 680 | -130.19029 | 23.262 | 298.15 | 0.655 | 10.473 | -3.122 |
S.MeV.W.MeQ.i | 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(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 93 | 46 | 5,267 | 1,540 | -141.67033 | 33.045 | 298.15 | 0.635 | 12.807 | -3.818 |
G.V.S.W.T | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 38 | 1,427 | 712 | -117.07463 | 32.582 | 298.15 | 0.53 | 10.227 | -3.049 |
N.A.S.A.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 56 | 30 | 426 | 189 | -97.77006 | 44.957 | 298.15 | 0.323 | 7.036 | -2.098 |
W.Mey.Q.F.n | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 99 | 55 | 1,138 | 536 | -162.12891 | 25.969 | 298.15 | 0.749 | 10.12 | -3.017 |
MeQ.i.Mec.MeL.Met | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 92 | 42 | 7,289 | 2,482 | -134.95612 | 56.996 | 298.15 | 0.361 | 13.072 | -3.897 |
A.P.P.Q.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 62 | 32 | 460 | 225 | -100.29079 | 20.36 | 298.15 | 0.818 | 8.085 | -2.411 |
n.l.Y.Mec.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 87 | 43 | 2,300 | 1,118 | -134.02226 | 32.735 | 298.15 | 0.408 | 12.381 | -3.691 |
G.c.q.MeT.P | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 66 | 34 | 408 | 133 | -108.61002 | 12.749 | 298.15 | 0.179 | 8.821 | -2.63 |
Men.G.C.I.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 71 | 36 | 2,535 | 788 | -115.21527 | 14.715 | 298.15 | 0.398 | 12.365 | -3.687 |
w.T.L.T.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]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 44 | 3,258 | 1,531 | -136.082 | 57.563 | 298.15 | 0.301 | 12.747 | -3.801 |
Meq.Meq.Mef.W.P | CN1C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccccc1 | 5 | 101 | 53 | 2,697 | 1,063 | -157.97474 | 25.284 | 298.15 | 0.541 | 11.818 | -3.524 |
Meq.Met.W.N.s | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 86 | 46 | 1,792 | 809 | -142.73158 | 30.577 | 298.15 | 0.687 | 11.124 | -3.317 |
V.Q.w.c.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 47 | 826 | 272 | -139.91688 | 23.504 | 298.15 | 0.683 | 10.259 | -3.059 |
MeY.N.Q.MeN.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 88 | 46 | 4,108 | 1,604 | -143.76807 | 19.969 | 298.15 | 0.588 | 11.99 | -3.575 |
MeY.P.y.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 49 | 2,742 | 1,513 | -148.72795 | 13.424 | 298.15 | 0.518 | 12.342 | -3.68 |
C.f.V.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 90 | 46 | 4,337 | 2,306 | -136.58096 | 22.614 | 298.15 | 0.656 | 12.779 | -3.81 |
N.T.N.W.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 83 | 45 | 1,764 | 868 | -139.57036 | 31.519 | 298.15 | 0.657 | 10.124 | -3.018 |
S.Mey.S.W.C | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 81 | 45 | 682 | 377 | -136.11965 | 23.576 | 298.15 | 0.624 | 8.521 | -2.541 |
y.S.L.L.Mev | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 89 | 42 | 3,669 | 1,407 | -131.50851 | 36.612 | 298.15 | 0.613 | 13.326 | -3.973 |
w.P.L.L.MeF | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 99 | 49 | 5,793 | 2,958 | -144.99394 | 41.46 | 298.15 | 0.543 | 13.449 | -4.01 |
L.T.Y.Y.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 99 | 53 | 2,786 | 1,794 | -157.27867 | 15.633 | 298.15 | 0.507 | 12.832 | -3.826 |
N.MeN.Mei.w.MeT | CC[C@@H](C)[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 94 | 48 | 3,432 | 868 | -148.16726 | 69.229 | 298.15 | 0.342 | 12.838 | -3.828 |
W.L.MeN.A.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 77 | 40 | 1,413 | 574 | -121.77267 | 39.793 | 298.15 | 0.552 | 10.796 | -3.219 |
MeQ.Q.N.Y.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 5 | 86 | 47 | 641 | 303 | -147.10397 | 27.278 | 298.15 | 0.61 | 8.183 | -2.44 |
S.A.Q.G.l | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 64 | 32 | 436 | 106 | -103.21203 | 57.062 | 298.15 | 0.42 | 9.07 | -2.704 |
G.l.W.Q.P | CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 42 | 710 | 315 | -127.10337 | 23.203 | 298.15 | 0.79 | 9.916 | -2.956 |
N.q.P.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 43 | 2,046 | 953 | -132.18664 | 11.182 | 298.15 | 0.547 | 11.566 | -3.448 |
Mes.c.Mec.Mec.Mes | CN1C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)NC(=O)[C@H]1CO | 5 | 67 | 34 | 3,616 | 1,329 | -110.49962 | 8.345 | 298.15 | 0.672 | 12.282 | -3.662 |
q.i.Q.Mef.f | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 96 | 49 | 1,618 | 428 | -148.08654 | 13.854 | 298.15 | 0.318 | 12.209 | -3.64 |
A.V.C.N.N | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 65 | 34 | 732 | 284 | -108.88557 | 34.675 | 298.15 | 0.28 | 9.588 | -2.859 |
I.A.Q.Y.a | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 77 | 39 | 2,113 | 935 | -121.27913 | 30.974 | 298.15 | 0.468 | 11.119 | -3.315 |
Met.I.c.T.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 5 | 71 | 34 | 4,839 | 2,242 | -110.35962 | 18.862 | 298.15 | 0.497 | 13.326 | -3.973 |
L.MeN.F.P.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 87 | 44 | 2,233 | 826 | -135.34863 | 28.183 | 298.15 | 0.667 | 11.866 | -3.538 |
V.T.W.MeF.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 96 | 48 | 4,714 | 1,303 | -143.73516 | 40.353 | 298.15 | 0.573 | 13.484 | -4.02 |
I.MeT.MeT.MeW.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 91 | 45 | 6,224 | 1,199 | -140.13333 | 19.174 | 298.15 | 0.679 | 14.832 | -4.422 |
a.L.T.C.C | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 65 | 32 | 2,221 | 1,048 | -103.20858 | 35.078 | 298.15 | 0.714 | 10.781 | -3.214 |
MeC.Q.T.c.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 5 | 70 | 36 | 2,926 | 1,561 | -116.93769 | 16.119 | 298.15 | 1.067 | 12.299 | -3.667 |
N.T.MeI.T.V | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 80 | 38 | 1,667 | 268 | -123.11104 | 72.859 | 298.15 | 0.259 | 12.154 | -3.624 |
Mef.S.y.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 79 | 42 | 3,199 | 1,538 | -126.38918 | 12.705 | 298.15 | 0.721 | 13.513 | -4.029 |
C.S.MeL.I.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 85 | 38 | 7,551 | 2,970 | -122.12297 | 32.283 | 298.15 | 0.575 | 14.252 | -4.249 |
p.Mec.Mes.Q.Q | CN1C(=O)[C@@H](CS)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CO | 5 | 76 | 39 | 1,323 | 731 | -124.60789 | 18.35 | 298.15 | 0.565 | 9.627 | -2.87 |
MeI.C.S.MeW.c | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N1C | 5 | 82 | 42 | 2,803 | 1,224 | -128.99811 | 26.597 | 298.15 | 0.606 | 11.663 | -3.477 |
F.Y.W.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 102 | 56 | 3,097 | 1,774 | -161.76599 | 26.044 | 298.15 | 1.021 | 11.831 | -3.527 |
i.G.Q.N.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 74 | 38 | 234 | 93 | -121.63732 | 35.386 | 298.15 | 0.445 | 7.92 | -2.361 |
P.C.F.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 84 | 43 | 1,937 | 960 | -127.82685 | 24.228 | 298.15 | 0.631 | 11.4 | -3.399 |
Q.Q.T.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)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 | 83 | 40 | 2,225 | 617 | -128.71135 | 86.972 | 298.15 | 0.212 | 11.655 | -3.475 |
T.F.A.P.Mec | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 37 | 622 | 83 | -113.84191 | 37.734 | 298.15 | 0.404 | 10.805 | -3.221 |
s.G.Q.s.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CO)NC1=O | 5 | 60 | 32 | 361 | 252 | -105.00327 | 44.234 | 298.15 | 0.918 | 6.882 | -2.052 |
S.Mew.G.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 5 | 85 | 46 | 2,115 | 1,285 | -135.63662 | 11.527 | 298.15 | 0.509 | 12.046 | -3.591 |
Meq.w.G.l.W | CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 50 | 2,353 | 1,383 | -147.57286 | 15.703 | 298.15 | 0.63 | 12.332 | -3.677 |
C.F.P.F.P | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H]1CS | 5 | 79 | 42 | 1,020 | 507 | -123.65225 | 13.944 | 298.15 | 0.893 | 9.659 | -2.88 |
S.Met.Y.Met.MeY | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 90 | 47 | 3,242 | 1,212 | -145.93928 | 35.042 | 298.15 | 0.517 | 13.54 | -4.037 |
P.N.C.MeG.N | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C1=O | 5 | 63 | 34 | 396 | 178 | -107.8801 | 42.977 | 298.15 | 0.71 | 6.242 | -1.861 |
V.Mec.Mec.MeN.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 38 | 4,600 | 1,543 | -121.46495 | 43.722 | 298.15 | 0.571 | 12.973 | -3.868 |
Y.w.L.Q.C | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 92 | 49 | 2,454 | 1,588 | -147.15647 | 13.009 | 298.15 | 0.834 | 11.781 | -3.513 |
A.f.A.C.P | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 65 | 34 | 693 | 261 | -103.43904 | 33.131 | 298.15 | 0.41 | 9.309 | -2.776 |
MeI.N.Mev.F.Mev | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 94 | 44 | 6,310 | 1,419 | -136.19445 | 21.785 | 298.15 | 0.273 | 14.264 | -4.253 |
Q.S.Q.A.F | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 40 | 63 | 26 | -124.59816 | 64.288 | 298.15 | 0.29 | 5.407 | -1.612 |
G.T.Y.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC1=O | 5 | 68 | 35 | 1,174 | 570 | -109.34085 | 23.055 | 298.15 | 0.566 | 10.859 | -3.238 |
G.N.I.P.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 39 | 2,145 | 1,037 | -120.2624 | 19.898 | 298.15 | 0.641 | 10.982 | -3.274 |
G.N.i.n.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 61 | 32 | 834 | 383 | -102.46804 | 28.126 | 298.15 | 0.852 | 9.739 | -2.904 |
Q.i.I.P.I | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 88 | 40 | 2,269 | 832 | -126.6335 | 72.284 | 298.15 | 0.162 | 13.325 | -3.973 |
C.L.Q.L.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 40 | 3,459 | 1,444 | -127.7232 | 58.934 | 298.15 | 0.296 | 12.051 | -3.593 |
A.S.n.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 65 | 33 | 1,617 | 849 | -107.26889 | 20.737 | 298.15 | 0.562 | 10.96 | -3.268 |
T.G.Q.W.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 76 | 42 | 273 | 197 | -129.17153 | 32.261 | 298.15 | 0.69 | 6.742 | -2.01 |
Y.L.T.A.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 38 | 2,123 | 887 | -119.74342 | 19.493 | 298.15 | 0.51 | 12.015 | -3.582 |
MeS.I.C.Q.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 37 | 1,877 | 710 | -120.013 | 30.5 | 298.15 | 0.54 | 10.559 | -3.148 |
P.c.F.Mey.n | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 83 | 45 | 2,196 | 1,237 | -135.23788 | 11.101 | 298.15 | 0.605 | 10.751 | -3.205 |
I.I.P.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 82 | 37 | 4,169 | 1,334 | -117.05087 | 36.091 | 298.15 | 0.444 | 12.138 | -3.619 |
Q.S.I.A.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 68 | 34 | 3,065 | 1,565 | -109.61841 | 7.522 | 298.15 | 0.707 | 12.081 | -3.602 |
N.Q.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](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 42 | 178 | 103 | -134.46762 | 44.101 | 298.15 | 0.345 | 7.142 | -2.129 |
C.G.MeW.q.MeQ | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 82 | 44 | 999 | 382 | -134.6897 | 13.353 | 298.15 | 0.658 | 10.766 | -3.21 |
Y.MeS.I.MeS.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)N(C)C1=O | 5 | 82 | 41 | 3,957 | 1,359 | -129.32109 | 28.955 | 298.15 | 0.545 | 13.133 | -3.916 |
C.MeY.I.Mev.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 93 | 46 | 8,086 | 3,568 | -139.24508 | 9.734 | 298.15 | 0.732 | 14.887 | -4.438 |
Q.L.I.Y.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 48 | 4,052 | 2,168 | -145.66354 | 29.066 | 298.15 | 0.401 | 12.71 | -3.79 |
Y.C.Q.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 42 | 2,761 | 1,764 | -131.75515 | 45.497 | 298.15 | 0.637 | 10.936 | -3.261 |
A.V.MeA.F.MeQ | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O | 5 | 79 | 39 | 3,018 | 651 | -120.36445 | 45.931 | 298.15 | 0.435 | 13.377 | -3.988 |
N.T.Q.Y.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 44 | 526 | 307 | -138.3383 | 38.654 | 298.15 | 0.694 | 7.775 | -2.318 |
q.G.A.N.MeW | C[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 41 | 852 | 402 | -125.10234 | 18.462 | 298.15 | 0.682 | 10.005 | -2.983 |
S.L.Q.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 37 | 3,108 | 1,908 | -119.11881 | 27.566 | 298.15 | 0.575 | 11.301 | -3.369 |
w.MeF.W.Y.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 106 | 59 | 2,041 | 1,224 | -169.49886 | 13.577 | 298.15 | 0.639 | 11.735 | -3.499 |
G.F.MeS.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 80 | 41 | 2,427 | 849 | -123.32014 | 32.38 | 298.15 | 0.663 | 12.657 | -3.774 |
Mew.A.MeS.C.G | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C1=O | 5 | 69 | 37 | 2,435 | 1,116 | -113.08391 | 14.301 | 298.15 | 0.674 | 12.593 | -3.754 |
T.P.I.MeN.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]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 39 | 2,542 | 492 | -124.36608 | 70.087 | 298.15 | 0.425 | 12.022 | -3.584 |
P.L.I.Q.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 36 | 1,165 | 367 | -113.96949 | 36.032 | 298.15 | 0.3 | 11.414 | -3.403 |
f.P.Q.C.Mec | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1CS | 5 | 76 | 40 | 1,010 | 640 | -122.68249 | 13.248 | 298.15 | 0.838 | 10.382 | -3.095 |
S.N.N.f.MeV | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 78 | 41 | 706 | 182 | -127.76023 | 43.68 | 298.15 | 0.204 | 9.551 | -2.848 |
G.P.N.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 36 | 1,152 | 497 | -114.13115 | 15.452 | 298.15 | 1.001 | 11.429 | -3.408 |
MeG.Mec.Mec.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)CN(C)C1=O | 5 | 63 | 32 | 2,260 | 887 | -104.09904 | 36.359 | 298.15 | 0.687 | 11.541 | -3.441 |
Q.C.P.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 69 | 36 | 413 | 281 | -114.2122 | 18.936 | 298.15 | 0.729 | 7.93 | -2.364 |
G.W.Y.W.F | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 5 | 96 | 55 | 3,125 | 2,579 | -155.92741 | 8.666 | 298.15 | 1.286 | 11.914 | -3.552 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.