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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
L.S.Y.l.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 94 | 48 | 4,857 | 3,277 | -144.64128 | 15.74 | 298.15 | 0.664 | 13.412 | -3.999 |
MeS.A.P.f.F | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 41 | 1,552 | 475 | -122.31288 | 31.193 | 298.15 | 0.584 | 11.027 | -3.288 |
MeQ.MeY.P.Q.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1CCC(N)=O | 5 | 99 | 53 | 2,631 | 1,689 | -158.88513 | 13.761 | 298.15 | 0.879 | 11.248 | -3.354 |
T.T.L.c.C | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 69 | 34 | 1,773 | 929 | -110.44308 | 11.166 | 298.15 | 0.756 | 11.978 | -3.571 |
S.C.V.Mev.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 68 | 33 | 1,235 | 355 | -107.18713 | 70.631 | 298.15 | 0.482 | 9.516 | -2.837 |
MeC.F.f.P.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 5 | 79 | 42 | 3,675 | 2,055 | -124.74136 | 5.597 | 298.15 | 0.966 | 13.724 | -4.092 |
S.V.MeL.C.G | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 67 | 32 | 3,274 | 1,004 | -103.11983 | 17.664 | 298.15 | 0.552 | 13.248 | -3.95 |
A.W.T.S.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 66 | 36 | 892 | 497 | -110.73985 | 31.571 | 298.15 | 0.485 | 8.281 | -2.469 |
w.Y.I.MeY.Y | CC[C@H](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](Cc2ccc(O)cc2)N(C)C1=O | 5 | 109 | 59 | 3,067 | 1,804 | -172.17517 | 19.021 | 298.15 | 0.625 | 12.95 | -3.861 |
V.G.F.W.T | 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)CNC1=O | 5 | 81 | 43 | 2,452 | 1,087 | -127.89876 | 16.096 | 298.15 | 0.772 | 12.061 | -3.596 |
p.S.G.C.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CS)N1 | 5 | 50 | 27 | 239 | 236 | -86.2792 | 31.805 | 298.15 | 0.559 | 4.15 | -1.237 |
C.l.q.MeG.MeS | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)CN(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 71 | 35 | 2,716 | 979 | -112.78628 | 18.54 | 298.15 | 0.723 | 12.528 | -3.735 |
F.C.A.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 40 | 2,338 | 1,160 | -119.33546 | 21.054 | 298.15 | 0.738 | 11.955 | -3.564 |
W.S.G.C.Men | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CC(N)=O | 5 | 70 | 39 | 830 | 588 | -119.58034 | 33.027 | 298.15 | 1.207 | 8.428 | -2.513 |
MeT.A.Mey.MeC.MeF | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 88 | 45 | 4,265 | 722 | -136.97407 | 7.16 | 298.15 | 0.438 | 15.047 | -4.486 |
C.Y.N.N.Y | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 46 | 716 | 577 | -140.48305 | 22.882 | 298.15 | 0.944 | 8.847 | -2.638 |
W.C.S.V.P | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 40 | 1,042 | 632 | -121.57876 | 36.829 | 298.15 | 0.704 | 8.709 | -2.596 |
Q.L.W.MeI.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](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 98 | 47 | 8,557 | 3,578 | -143.93973 | 23.492 | 298.15 | 0.815 | 13.738 | -4.096 |
V.V.N.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 73 | 35 | 1,769 | 526 | -112.70744 | 53.278 | 298.15 | 0.283 | 11.533 | -3.438 |
A.L.MeY.Mew.MeY | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 104 | 54 | 5,747 | 1,996 | -159.54261 | 30.622 | 298.15 | 0.78 | 14.992 | -4.47 |
Mec.Mew.MeV.MeW.C | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 98 | 51 | 7,085 | 2,637 | -150.72966 | 23.682 | 298.15 | 0.83 | 15.197 | -4.531 |
Q.f.f.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 49 | 1,209 | 371 | -144.71391 | 30.892 | 298.15 | 0.61 | 10.423 | -3.108 |
Mel.F.G.C.V | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 76 | 37 | 4,122 | 2,017 | -113.94645 | 12.656 | 298.15 | 0.587 | 13.445 | -4.009 |
A.W.G.P.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 65 | 35 | 850 | 447 | -104.76768 | 17.302 | 298.15 | 0.728 | 10.288 | -3.067 |
I.C.P.F.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 88 | 46 | 1,618 | 867 | -135.56808 | 22.262 | 298.15 | 0.648 | 10.246 | -3.055 |
Y.C.i.y.Men | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 47 | 2,225 | 988 | -143.48942 | 24.054 | 298.15 | 0.636 | 11.955 | -3.564 |
V.Y.Y.W.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 52 | 2,075 | 1,070 | -154.11154 | 40.27 | 298.15 | 0.69 | 10.801 | -3.22 |
P.L.F.C.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 38 | 2,645 | 1,436 | -116.18278 | 10.002 | 298.15 | 0.826 | 11.47 | -3.42 |
Mey.V.C.W.q | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 92 | 49 | 1,814 | 894 | -147.1579 | 13.162 | 298.15 | 0.506 | 12.033 | -3.588 |
MeF.L.F.MeF.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 96 | 49 | 5,924 | 2,142 | -143.72439 | 17.391 | 298.15 | 0.666 | 14.725 | -4.39 |
I.T.MeQ.W.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 101 | 53 | 1,605 | 398 | -157.97558 | 50.008 | 298.15 | 0.545 | 11.522 | -3.435 |
P.MeS.MeS.Mel.T | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 78 | 37 | 2,519 | 396 | -119.65962 | 45.955 | 298.15 | 0.508 | 12.448 | -3.711 |
L.N.Mey.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 45 | 2,335 | 751 | -140.43988 | 47.618 | 298.15 | 0.34 | 12.325 | -3.675 |
S.F.V.MeS.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C1=O | 5 | 75 | 38 | 1,329 | 392 | -119.72968 | 50.437 | 298.15 | 0.378 | 11.54 | -3.441 |
Q.MeL.G.MeN.G | CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 70 | 35 | 2,115 | 597 | -111.96734 | 15.573 | 298.15 | 0.43 | 12.699 | -3.786 |
l.W.V.G.T | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 40 | 3,532 | 1,938 | -122.51205 | 37.773 | 298.15 | 0.506 | 12.38 | -3.691 |
G.Q.T.MeG.V | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 64 | 32 | 982 | 194 | -103.21367 | 35.206 | 298.15 | 0.26 | 10.717 | -3.195 |
L.C.S.V.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 35 | 2,831 | 1,417 | -112.62286 | 29.224 | 298.15 | 0.574 | 13.118 | -3.911 |
l.Mes.MeL.S.Y | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 87 | 42 | 4,904 | 1,853 | -132.41003 | 19.38 | 298.15 | 0.685 | 14.466 | -4.313 |
A.G.N.W.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 72 | 40 | 216 | 138 | -121.93913 | 29.286 | 298.15 | 0.783 | 7.247 | -2.161 |
A.Mey.Q.MeV.S | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 81 | 41 | 4,783 | 1,494 | -128.50456 | 22.187 | 298.15 | 0.688 | 13.392 | -3.993 |
Mel.T.y.F.Q | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 94 | 48 | 3,504 | 1,651 | -146.56934 | 26.83 | 298.15 | 0.461 | 12.146 | -3.621 |
A.F.W.S.MeV | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 84 | 44 | 3,438 | 1,097 | -131.06456 | 30.502 | 298.15 | 0.754 | 12.53 | -3.736 |
N.y.L.y.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 94 | 48 | 3,551 | 2,423 | -146.57526 | 20.275 | 298.15 | 0.524 | 13.024 | -3.883 |
Mec.MeL.L.MeQ.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 86 | 40 | 5,999 | 2,201 | -127.8001 | 38.215 | 298.15 | 0.577 | 12.21 | -3.641 |
MeF.Q.N.A.S | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 75 | 40 | 474 | 119 | -124.59755 | 72.313 | 298.15 | 0.331 | 7.134 | -2.127 |
Q.Mei.L.T.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 93 | 45 | 4,154 | 2,154 | -141.17703 | 35.99 | 298.15 | 0.55 | 13.036 | -3.887 |
V.q.Mec.MeA.MeA | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 73 | 35 | 2,310 | 228 | -111.89605 | 79.972 | 298.15 | 0.287 | 12.326 | -3.675 |
MeF.W.MeG.MeW.N | CN1CC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | 5 | 98 | 54 | 3,432 | 1,632 | -156.12294 | 8.816 | 298.15 | 0.649 | 13.384 | -3.99 |
I.Mef.N.Mef.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 90 | 46 | 6,545 | 2,961 | -138.49704 | 18.966 | 298.15 | 0.866 | 13.208 | -3.938 |
C.C.S.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 59 | 30 | 1,811 | 1,318 | -96.86338 | 9.907 | 298.15 | 0.906 | 10.825 | -3.227 |
P.Mey.G.N.S | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 70 | 38 | 1,679 | 1,030 | -117.98865 | 10.018 | 298.15 | 0.88 | 11.078 | -3.303 |
P.F.A.C.C | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 35 | 1,255 | 729 | -106.68431 | 19.473 | 298.15 | 1.118 | 10.558 | -3.148 |
L.F.N.MeA.MeS | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 40 | 2,696 | 524 | -124.42762 | 48.987 | 298.15 | 0.335 | 11.927 | -3.556 |
N.L.Meq.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 40 | 2,543 | 1,063 | -128.70351 | 56.825 | 298.15 | 0.194 | 12.41 | -3.7 |
P.N.MeF.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 41 | 2,380 | 442 | -124.6793 | 10.043 | 298.15 | 0.628 | 13.061 | -3.894 |
Mef.Q.Q.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 91 | 49 | 261 | 110 | -146.33083 | 27.505 | 298.15 | 0.2 | 8.975 | -2.676 |
L.C.A.P.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 65 | 32 | 2,594 | 1,411 | -101.29278 | 8.226 | 298.15 | 0.647 | 12.838 | -3.828 |
w.N.MeC.A.Q | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 43 | 866 | 407 | -131.522 | 27.749 | 298.15 | 0.712 | 9.297 | -2.772 |
T.Mew.L.t.S | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 85 | 43 | 5,119 | 2,899 | -133.81003 | 21.23 | 298.15 | 0.755 | 13.114 | -3.91 |
s.C.F.T.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)N(C)C1=O | 5 | 70 | 37 | 3,170 | 1,710 | -115.82181 | 3.356 | 298.15 | 0.707 | 13.479 | -4.019 |
Q.Y.T.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 41 | 1,309 | 498 | -129.40897 | 12.776 | 298.15 | 0.416 | 10.86 | -3.238 |
W.MeY.G.G.Mec | CN1C(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 5 | 76 | 42 | 2,554 | 1,280 | -124.81931 | 15.498 | 298.15 | 0.816 | 12.067 | -3.598 |
Y.Q.S.I.Y | CC[C@H](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](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 47 | 1,639 | 738 | -144.30489 | 4.342 | 298.15 | 0.694 | 12.922 | -3.853 |
Q.A.W.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 47 | 4,246 | 2,551 | -139.82854 | 18.34 | 298.15 | 0.593 | 12.239 | -3.649 |
Y.Y.T.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 50 | 1,853 | 1,012 | -151.34559 | 23.79 | 298.15 | 0.686 | 10.641 | -3.173 |
S.S.W.T.MeW | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 87 | 48 | 1,900 | 1,258 | -143.76744 | 15.891 | 298.15 | 0.735 | 10.479 | -3.124 |
Mei.V.V.A.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 81 | 37 | 3,588 | 666 | -118.14591 | 45.658 | 298.15 | 0.296 | 13.335 | -3.976 |
MeF.V.Y.N.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 46 | 2,176 | 717 | -138.31929 | 23.988 | 298.15 | 0.388 | 12.291 | -3.665 |
C.C.q.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 68 | 34 | 2,630 | 1,500 | -108.80242 | 3.639 | 298.15 | 0.719 | 12.18 | -3.631 |
MeI.L.N.Mev.Mev | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 93 | 41 | 6,348 | 1,223 | -130.80041 | 57.454 | 298.15 | 0.448 | 13.925 | -4.152 |
p.I.W.P.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 42 | 3,495 | 2,218 | -126.00686 | 5.445 | 298.15 | 0.94 | 13.296 | -3.964 |
Met.Met.l.p.p | CC(C)C[C@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 5 | 81 | 38 | 4,244 | 752 | -120.92183 | 17.705 | 298.15 | 0.559 | 13.889 | -4.141 |
Q.T.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]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 41 | 986 | 214 | -132.04127 | 29.134 | 298.15 | 0.37 | 10.239 | -3.053 |
Y.N.F.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 40 | 1,632 | 1,144 | -120.32591 | 10.76 | 298.15 | 0.787 | 11.192 | -3.337 |
I.T.S.L.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 38 | 3,103 | 867 | -123.10749 | 28.897 | 298.15 | 0.677 | 12.464 | -3.716 |
T.T.MeG.MeY.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 86 | 45 | 5,232 | 1,644 | -138.70766 | 3.793 | 298.15 | 0.456 | 14.34 | -4.275 |
Meq.V.F.MeT.l | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 92 | 44 | 7,035 | 2,579 | -137.0956 | 29.406 | 298.15 | 0.567 | 14.451 | -4.309 |
W.W.Y.MeT.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 108 | 57 | 3,049 | 1,710 | -167.27772 | 42.946 | 298.15 | 0.48 | 12.601 | -3.757 |
Mev.L.P.P.Y | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 42 | 4,917 | 1,253 | -128.59783 | 7.264 | 298.15 | 0.5 | 15.351 | -4.577 |
w.Men.L.Men.F | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 97 | 51 | 3,641 | 1,897 | -152.66112 | 23.718 | 298.15 | 0.61 | 12.371 | -3.688 |
Mes.Mes.w.s.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 82 | 42 | 1,810 | 796 | -130.63418 | 52.807 | 298.15 | 0.475 | 10.331 | -3.08 |
Mey.N.W.c.S | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 84 | 47 | 1,404 | 1,020 | -141.71692 | 12.731 | 298.15 | 0.835 | 9.646 | -2.876 |
L.I.Mef.F.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 104 | 51 | 9,032 | 3,760 | -149.97783 | 67.493 | 298.15 | 0.418 | 14.92 | -4.448 |
W.Mei.Mei.Y.Mec | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 103 | 51 | 6,244 | 2,092 | -153.31745 | 36.154 | 298.15 | 0.573 | 14.348 | -4.278 |
W.P.W.w.G | O=C1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 5 | 93 | 53 | 291 | 290 | -150.03129 | 27.089 | 298.15 | 1.185 | 6.567 | -1.958 |
MeG.N.MeN.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CN(C)C1=O | 5 | 62 | 33 | 956 | 153 | -106.53832 | 29.911 | 298.15 | 0.605 | 10.651 | -3.176 |
G.W.V.C.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 40 | 1,715 | 1,206 | -121.85222 | 25.157 | 298.15 | 0.86 | 9.988 | -2.978 |
Y.Mel.W.Mel.C | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 100 | 50 | 12,956 | 7,455 | -150.15825 | 3.189 | 298.15 | 0.841 | 15.402 | -4.592 |
L.A.L.Mew.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 89 | 43 | 5,695 | 2,164 | -130.1041 | 13.929 | 298.15 | 0.548 | 13.947 | -4.158 |
S.G.V.L.C | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 64 | 31 | 2,995 | 1,441 | -99.95425 | 22.333 | 298.15 | 0.546 | 10.945 | -3.263 |
C.P.N.a.C | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 60 | 32 | 946 | 593 | -101.4583 | 13.745 | 298.15 | 1.031 | 9.582 | -2.857 |
A.Mec.F.T.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 69 | 36 | 2,499 | 1,122 | -112.57751 | 39.041 | 298.15 | 0.808 | 11.119 | -3.315 |
T.F.I.V.w | CC[C@H](C)[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](C(C)C)NC1=O | 5 | 93 | 47 | 2,033 | 937 | -140.56996 | 69.021 | 298.15 | 0.298 | 11.699 | -3.488 |
A.C.MeV.F.Q | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 77 | 39 | 3,697 | 1,470 | -120.44362 | 11.533 | 298.15 | 0.731 | 12.964 | -3.865 |
MeC.S.V.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C1=O | 5 | 74 | 35 | 4,753 | 1,405 | -111.61331 | 13.726 | 298.15 | 0.897 | 13.461 | -4.014 |
G.P.Y.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 72 | 37 | 2,541 | 1,642 | -113.84758 | 6.171 | 298.15 | 0.931 | 12.782 | -3.811 |
A.n.T.Q.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 65 | 34 | 753 | 318 | -109.70929 | 71.411 | 298.15 | 0.346 | 8.634 | -2.574 |
MeG.A.A.Mec.p | C[C@@H]1NC(=O)CN(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC1=O | 5 | 58 | 29 | 1,346 | 164 | -91.71356 | 26.944 | 298.15 | 0.606 | 12.06 | -3.596 |
P.f.Mec.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 39 | 1,760 | 565 | -119.16188 | 21.653 | 298.15 | 0.959 | 11.761 | -3.507 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.