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.I.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 58 | 28 | 2,029 | 659 | -89.271 | 13.051 | 298.15 | 0.65 | 10.571 | -3.152 |
y.P.V.MeL | CC(C)C[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 73 | 35 | 4,213 | 906 | -107.26591 | 18.881 | 298.15 | 0.636 | 14.092 | -4.202 |
Men.G.Y.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 67 | 34 | 2,550 | 480 | -105.26088 | 29.187 | 298.15 | 0.427 | 11.977 | -3.571 |
P.Mei.S.l | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 66 | 30 | 3,342 | 714 | -95.52699 | 17.486 | 298.15 | 0.518 | 13.261 | -3.954 |
Y.MeY.N.N | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 73 | 41 | 1,742 | 1,010 | -124.39254 | 14.912 | 298.15 | 0.666 | 10.375 | -3.093 |
C.a.V.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 59 | 27 | 2,557 | 147 | -86.22459 | 24.669 | 298.15 | 0.578 | 13.32 | -3.971 |
P.G.Q.Mef | CN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 4 | 61 | 32 | 894 | 305 | -97.01427 | 32.973 | 298.15 | 0.905 | 8.795 | -2.622 |
S.N.T.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 53 | 28 | 1,072 | 475 | -92.15701 | 50.135 | 298.15 | 0.962 | 8.958 | -2.671 |
G.Mew.Met.G | C[C@H](O)[C@@H]1C(=O)NCC(=O)NCC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 58 | 31 | 1,166 | 279 | -93.82935 | 16.426 | 298.15 | 0.33 | 11.006 | -3.281 |
F.Y.P.s | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N[C@H]1Cc1ccccc1 | 4 | 66 | 36 | 544 | 280 | -107.21462 | 28.483 | 298.15 | 0.823 | 8.005 | -2.387 |
T.G.q.A | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 48 | 25 | 412 | 110 | -80.8694 | 59.432 | 298.15 | 0.714 | 7.792 | -2.323 |
W.P.V.G | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 61 | 32 | 416 | 145 | -95.09488 | 51.941 | 298.15 | 0.78 | 8.281 | -2.469 |
A.Q.A.T | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 26 | 550 | 143 | -84.03685 | 87.2 | 298.15 | 0.269 | 7.124 | -2.124 |
W.Q.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 38 | 1,944 | 943 | -115.27085 | 52.476 | 298.15 | 0.337 | 10.877 | -3.243 |
Y.Y.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 42 | 736 | 576 | -127.5648 | 20.136 | 298.15 | 0.985 | 9.24 | -2.755 |
V.G.T.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 48 | 24 | 517 | 94 | -78.43634 | 59.829 | 298.15 | 0.47 | 9.066 | -2.703 |
V.F.w.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 79 | 40 | 2,203 | 648 | -117.33014 | 29.498 | 298.15 | 0.623 | 12.974 | -3.868 |
MeL.Y.Y.Mef | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 87 | 45 | 5,159 | 782 | -132.62424 | 21.71 | 298.15 | 0.787 | 15.056 | -4.489 |
L.s.Y.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 73 | 35 | 4,213 | 1,171 | -109.17088 | 20.543 | 298.15 | 0.523 | 14.247 | -4.248 |
G.F.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 32 | 94 | 62 | -98.18314 | 27.138 | 298.15 | 0.302 | 4.981 | -1.485 |
Mes.T.Mes.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 66 | 35 | 2,408 | 990 | -108.29555 | 20.047 | 298.15 | 0.669 | 11.661 | -3.477 |
A.L.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 4 | 67 | 29 | 4,733 | 531 | -92.47568 | 9.282 | 298.15 | 0.502 | 15.35 | -4.576 |
W.V.T.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 37 | 2,457 | 1,093 | -113.00173 | 36.994 | 298.15 | 0.73 | 10.813 | -3.224 |
G.p.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 825 | 280 | -79.69147 | 28.232 | 298.15 | 0.57 | 8.788 | -2.62 |
Y.N.P.Mey | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 73 | 40 | 2,030 | 854 | -120.05853 | 6.867 | 298.15 | 0.785 | 12.082 | -3.602 |
V.F.F.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 38 | 2,062 | 550 | -112.91374 | 27.04 | 298.15 | 0.443 | 10.553 | -3.146 |
t.Q.Meq.A | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 61 | 31 | 734 | 203 | -100.03696 | 49.789 | 298.15 | 0.469 | 9.004 | -2.684 |
I.Mev.P.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 79 | 38 | 5,293 | 557 | -114.09356 | 12.473 | 298.15 | 0.353 | 14.961 | -4.461 |
I.I.Men.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 79 | 39 | 6,001 | 2,619 | -118.43149 | 22.947 | 298.15 | 0.718 | 13.846 | -4.128 |
S.F.MeN.W | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CC(N)=O | 4 | 72 | 40 | 1,388 | 838 | -118.38099 | 16.44 | 298.15 | 0.925 | 10.245 | -3.055 |
N.L.F.W | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 41 | 2,745 | 1,538 | -120.65257 | 12.046 | 298.15 | 1.013 | 13.337 | -3.976 |
G.MeN.Mef.N | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 61 | 33 | 801 | 184 | -101.34962 | 52 | 298.15 | 0.54 | 8.848 | -2.638 |
W.V.p.V | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 35 | 2,211 | 864 | -104.60018 | 9.428 | 298.15 | 0.453 | 12.058 | -3.595 |
MeS.N.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 59 | 32 | 1,938 | 664 | -99.82807 | 23.099 | 298.15 | 0.718 | 11.059 | -3.297 |
S.i.MeY.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 61 | 31 | 1,843 | 368 | -96.49977 | 17.742 | 298.15 | 0.461 | 11.98 | -3.572 |
V.S.P.q | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 892 | 331 | -92.52602 | 35.079 | 298.15 | 0.924 | 9.545 | -2.846 |
Q.Y.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 831 | 471 | -106.16551 | 37.119 | 298.15 | 0.794 | 9.565 | -2.852 |
Mec.S.G.P | CN1C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]1CS | 4 | 46 | 24 | 432 | 218 | -76.60085 | 15.991 | 298.15 | 0.838 | 8.634 | -2.574 |
Q.S.S.MeC | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CS | 4 | 53 | 28 | 1,151 | 682 | -91.33784 | 22.678 | 298.15 | 1.003 | 8.493 | -2.532 |
Men.W.W.a | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 75 | 42 | 1,163 | 593 | -122.06569 | 40.384 | 298.15 | 0.945 | 9.332 | -2.782 |
F.N.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 39 | 2,157 | 1,252 | -116.98821 | 28.511 | 298.15 | 0.872 | 10.654 | -3.176 |
A.MeG.Y.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 4 | 62 | 34 | 822 | 232 | -101.90293 | 36.429 | 298.15 | 0.694 | 10.91 | -3.253 |
F.MeS.I.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 4 | 67 | 33 | 3,442 | 651 | -102.00324 | 32.761 | 298.15 | 0.439 | 13.291 | -3.963 |
C.I.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 61 | 32 | 2,031 | 1,156 | -96.18013 | 6.641 | 298.15 | 0.846 | 12.589 | -3.753 |
N.Mei.F.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 77 | 40 | 2,829 | 1,138 | -120.15417 | 21.323 | 298.15 | 0.471 | 11.764 | -3.507 |
T.F.MeQ.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 34 | 2,096 | 634 | -105.33539 | 34.025 | 298.15 | 0.858 | 10.642 | -3.173 |
W.MeV.s.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C(=O)N1C | 4 | 76 | 37 | 6,361 | 2,244 | -112.82974 | 18.437 | 298.15 | 0.792 | 14.829 | -4.421 |
F.Q.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 38 | 872 | 411 | -113.81223 | 31.438 | 298.15 | 0.6 | 8.88 | -2.647 |
T.S.S.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 33 | 573 | 419 | -101.96269 | 21.425 | 298.15 | 0.899 | 8.255 | -2.461 |
S.Mey.F.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 66 | 36 | 1,781 | 771 | -109.11705 | 21.322 | 298.15 | 0.771 | 10.582 | -3.155 |
n.n.C.G | NC(=O)C[C@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 46 | 26 | 127 | 126 | -83.37471 | 43.423 | 298.15 | 0.519 | 3.397 | -1.013 |
V.G.F.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 63 | 33 | 866 | 217 | -96.91691 | 25.227 | 298.15 | 0.457 | 11.211 | -3.343 |
Y.MeF.a.Q | C[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 38 | 3,128 | 1,072 | -113.82034 | 15.438 | 298.15 | 0.86 | 12.99 | -3.873 |
MeA.C.MeN.Y | C[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 62 | 33 | 1,466 | 294 | -102.17858 | 36.494 | 298.15 | 0.636 | 10.524 | -3.138 |
P.I.S.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,153 | 454 | -86.92053 | 18.298 | 298.15 | 0.792 | 10.16 | -3.029 |
C.S.MeW.Q | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 66 | 36 | 901 | 600 | -109.90869 | 26.601 | 298.15 | 0.748 | 7.318 | -2.182 |
L.Q.C.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 1,164 | 612 | -99.2109 | 26.259 | 298.15 | 0.633 | 9.142 | -2.726 |
I.Meq.A.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 69 | 33 | 3,411 | 758 | -105.46633 | 71.481 | 298.15 | 0.401 | 10.971 | -3.271 |
T.MeL.MeG.Mes | CC(C)C[C@H]1C(=O)N(C)CC(=O)N(C)[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 60 | 28 | 2,775 | 274 | -91.10033 | 21.204 | 298.15 | 0.644 | 13.238 | -3.947 |
Mey.C.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 71 | 36 | 4,090 | 1,800 | -111.6793 | 10.209 | 298.15 | 0.649 | 12.334 | -3.677 |
Q.C.P.l | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 1,033 | 510 | -94.87314 | 25.751 | 298.15 | 0.466 | 8.621 | -2.57 |
L.Q.Mey.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 80 | 41 | 3,249 | 1,400 | -123.32448 | 32.751 | 298.15 | 0.535 | 11.744 | -3.501 |
P.W.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 41 | 1,548 | 1,244 | -119.64602 | 6.98 | 298.15 | 1.152 | 10.527 | -3.139 |
I.S.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 70 | 34 | 2,595 | 1,039 | -106.0017 | 17.347 | 298.15 | 0.604 | 12.924 | -3.853 |
w.MeY.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 41 | 1,802 | 504 | -123.20377 | 19.601 | 298.15 | 0.848 | 12.471 | -3.718 |
P.I.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 27 | 2,593 | 259 | -85.13146 | 30.991 | 298.15 | 0.704 | 13.192 | -3.933 |
T.Y.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 32 | 2,236 | 891 | -100.64932 | 9.462 | 298.15 | 0.838 | 12.587 | -3.753 |
f.Q.Mei.MeC | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 73 | 36 | 4,461 | 1,211 | -110.76806 | 44.004 | 298.15 | 0.657 | 12.261 | -3.656 |
A.G.Q.y | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 55 | 30 | 666 | 260 | -92.60291 | 11.368 | 298.15 | 0.867 | 9.981 | -2.976 |
L.L.F.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 75 | 36 | 2,881 | 1,261 | -110.69159 | 43.731 | 298.15 | 0.516 | 12.171 | -3.629 |
W.V.T.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 34 | 1,533 | 640 | -104.23384 | 18.459 | 298.15 | 0.664 | 11.424 | -3.406 |
MeS.V.G.S | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 48 | 24 | 758 | 146 | -78.4308 | 63.29 | 298.15 | 0.566 | 9.276 | -2.766 |
Mey.MeA.Mey.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 77 | 39 | 3,718 | 242 | -117.73662 | 21.763 | 298.15 | 0.196 | 14.947 | -4.456 |
c.G.I.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 56 | 26 | 1,545 | 318 | -83.05065 | 20.457 | 298.15 | 0.619 | 12.113 | -3.611 |
Mes.I.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 37 | 3,317 | 1,236 | -110.47694 | 17.887 | 298.15 | 0.505 | 12.755 | -3.803 |
Y.f.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 42 | 2,383 | 749 | -122.21798 | 18.802 | 298.15 | 0.855 | 13.126 | -3.913 |
V.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)NC1=O | 4 | 75 | 40 | 1,393 | 555 | -119.13918 | 16.215 | 298.15 | 0.547 | 11.492 | -3.426 |
MeF.n.L.V | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 35 | 3,694 | 992 | -107.52452 | 28.449 | 298.15 | 0.422 | 13.444 | -4.008 |
A.Q.Mel.Mev | CC(C)C[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 68 | 31 | 4,318 | 570 | -98.96605 | 42.658 | 298.15 | 0.396 | 13.281 | -3.96 |
V.MeC.MeC.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 55 | 27 | 2,006 | 744 | -86.37296 | 40.584 | 298.15 | 0.439 | 10.953 | -3.266 |
G.Q.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 62 | 29 | 2,340 | 880 | -92.63537 | 37.859 | 298.15 | 0.511 | 11.201 | -3.34 |
C.F.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 1,973 | 490 | -91.60652 | 14.119 | 298.15 | 0.642 | 13.101 | -3.906 |
y.Y.G.G | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN1 | 4 | 56 | 32 | 202 | 106 | -95.56946 | 14.392 | 298.15 | 0.627 | 8.706 | -2.596 |
C.A.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 42 | 22 | 649 | 161 | -70.46319 | 9.523 | 298.15 | 0.475 | 10.397 | -3.1 |
Q.MeN.Q.MeV | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 70 | 35 | 1,324 | 222 | -111.96161 | 79.441 | 298.15 | 0.274 | 9.335 | -2.783 |
P.Mew.Q.W | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 45 | 1,822 | 1,257 | -130.5548 | 6.382 | 298.15 | 1.177 | 11.594 | -3.457 |
S.C.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 57 | 27 | 1,373 | 282 | -87.11543 | 23.984 | 298.15 | 0.565 | 11.61 | -3.462 |
Q.L.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 32 | 3,668 | 1,620 | -101.12858 | 42.208 | 298.15 | 0.73 | 11.8 | -3.518 |
MeN.MeQ.Mev.W | CC(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](CCC(N)=O)C(=O)N1C | 4 | 80 | 41 | 2,357 | 294 | -124.92871 | 29.895 | 298.15 | 0.242 | 12.823 | -3.823 |
F.T.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 1,901 | 677 | -118.22652 | 24.815 | 298.15 | 0.749 | 12.445 | -3.711 |
N.C.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 53 | 29 | 1,195 | 724 | -93.7734 | 12.365 | 298.15 | 0.861 | 9.222 | -2.75 |
MeC.T.Meq.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 59 | 30 | 1,853 | 556 | -96.86024 | 21.708 | 298.15 | 0.361 | 10.791 | -3.217 |
W.Mey.L.Mef | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 90 | 47 | 6,073 | 1,216 | -136.29396 | 11.65 | 298.15 | 0.921 | 15.643 | -4.664 |
Y.G.C.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1C | 4 | 56 | 30 | 1,737 | 569 | -93.41375 | 6.362 | 298.15 | 0.679 | 12.844 | -3.829 |
Y.Q.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 33 | 964 | 470 | -102.10023 | 21.287 | 298.15 | 0.546 | 9.839 | -2.933 |
Y.G.Mec.N | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CS | 4 | 56 | 31 | 833 | 406 | -95.84219 | 28.428 | 298.15 | 0.931 | 8.373 | -2.497 |
I.MeF.L.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 78 | 37 | 6,090 | 2,329 | -113.85448 | 27.291 | 298.15 | 0.695 | 14.033 | -4.184 |
A.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](C)NC1=O | 4 | 56 | 27 | 2,232 | 442 | -86.30239 | 34.652 | 298.15 | 0.869 | 11.635 | -3.469 |
MeW.C.F.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 38 | 1,864 | 957 | -111.15133 | 10.564 | 298.15 | 1.011 | 11.05 | -3.295 |
Y.y.MeC.W | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 4 | 80 | 45 | 2,554 | 1,483 | -130.94605 | 11.274 | 298.15 | 0.852 | 11.891 | -3.545 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.