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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mew.G.i.I | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 72 | 35 | 3,994 | 1,226 | -105.60115 | 4.814 | 298.15 | 0.516 | 14.295 | -4.262 |
S.N.C.P | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 50 | 27 | 206 | 204 | -86.271 | 26.194 | 298.15 | 0.927 | 5.77 | -1.72 |
MeS.C.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C1=O | 4 | 55 | 29 | 1,442 | 465 | -89.33363 | 13.967 | 298.15 | 0.444 | 11.141 | -3.322 |
P.w.w.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 46 | 980 | 750 | -129.45129 | 10.245 | 298.15 | 1.377 | 10.519 | -3.136 |
MeL.A.S.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 65 | 29 | 4,563 | 860 | -93.3651 | 11.396 | 298.15 | 0.371 | 14.288 | -4.26 |
N.A.w.T | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 34 | 1,230 | 646 | -103.49802 | 24.838 | 298.15 | 0.896 | 10.137 | -3.022 |
C.T.L.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 1,382 | 292 | -91.18748 | 15.903 | 298.15 | 0.562 | 12.76 | -3.804 |
MeF.N.f.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 74 | 39 | 1,447 | 175 | -116.97997 | 49.973 | 298.15 | 0.433 | 11.118 | -3.315 |
V.Y.Mec.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 3,357 | 1,235 | -110.57234 | 15.126 | 298.15 | 0.674 | 13.55 | -4.04 |
N.V.f.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 66 | 33 | 1,877 | 429 | -101.19304 | 33.875 | 298.15 | 0.448 | 11.999 | -3.578 |
T.MeY.F.q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 75 | 40 | 3,878 | 1,682 | -121.0557 | 27.167 | 298.15 | 0.828 | 12.274 | -3.66 |
I.a.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 4 | 60 | 30 | 1,638 | 322 | -92.4425 | 29.294 | 298.15 | 0.4 | 12.373 | -3.689 |
A.P.L.n | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 1,252 | 298 | -88.45926 | 10.063 | 298.15 | 0.432 | 11.956 | -3.565 |
MeV.W.T.f | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 77 | 40 | 2,652 | 597 | -118.22565 | 23.022 | 298.15 | 0.536 | 12.706 | -3.788 |
S.MeQ.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 71 | 37 | 1,545 | 663 | -112.99636 | 55.105 | 298.15 | 0.496 | 9.152 | -2.729 |
I.Mes.MeY.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 71 | 36 | 3,959 | 819 | -112.49511 | 15.314 | 298.15 | 0.672 | 13.453 | -4.011 |
S.T.C.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 43 | 23 | 317 | 163 | -75.34612 | 23.955 | 298.15 | 0.56 | 6.899 | -2.057 |
P.C.C.Met | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 53 | 27 | 2,342 | 1,071 | -86.18377 | 2.617 | 298.15 | 0.847 | 12.831 | -3.826 |
L.I.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 68 | 30 | 4,369 | 1,151 | -95.71875 | 12.58 | 298.15 | 0.756 | 14.378 | -4.287 |
N.V.MeN.Y | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 68 | 36 | 1,091 | 210 | -111.76336 | 45.441 | 298.15 | 0.475 | 9.703 | -2.893 |
Mei.P.A.P | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 60 | 28 | 1,406 | 95 | -87.28514 | 10.635 | 298.15 | 0.725 | 12.618 | -3.762 |
P.N.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 28 | 785 | 100 | -88.45972 | 34.991 | 298.15 | 0.396 | 9.886 | -2.947 |
S.S.V.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 54 | 26 | 523 | 76 | -84.76831 | 81.366 | 298.15 | 0.268 | 9.471 | -2.824 |
Q.MeC.y.F | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CS | 4 | 72 | 39 | 2,258 | 1,104 | -117.07038 | 20.447 | 298.15 | 0.877 | 11.026 | -3.287 |
T.N.Mev.N | CC(C)[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)N1C | 4 | 61 | 31 | 697 | 158 | -100.03161 | 73.467 | 298.15 | 0.335 | 9.158 | -2.73 |
A.MeS.S.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C1=O | 4 | 56 | 30 | 1,374 | 309 | -94.2309 | 41.578 | 298.15 | 0.591 | 9.431 | -2.812 |
Y.I.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 74 | 39 | 2,804 | 1,186 | -116.98676 | 16.703 | 298.15 | 0.931 | 12.986 | -3.872 |
V.MeC.MeQ.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 31 | 2,022 | 294 | -99.04649 | 39.277 | 298.15 | 0.389 | 12.117 | -3.613 |
N.MeS.Q.Mes | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CO | 4 | 59 | 31 | 845 | 300 | -100.92199 | 35.945 | 298.15 | 0.616 | 8.464 | -2.524 |
N.MeF.T.Mec | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 65 | 34 | 2,960 | 599 | -105.33347 | 21.258 | 298.15 | 0.662 | 13.022 | -3.883 |
T.P.C.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 53 | 27 | 504 | 232 | -85.10632 | 24.469 | 298.15 | 0.981 | 8.266 | -2.464 |
L.W.S.Mef | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 40 | 3,428 | 1,740 | -118.22039 | 9.452 | 298.15 | 0.69 | 12.627 | -3.765 |
V.A.S.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 51 | 25 | 567 | 77 | -81.60462 | 83.155 | 298.15 | 0.24 | 9.162 | -2.732 |
MeI.Q.MeI.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 80 | 35 | 4,974 | 486 | -111.63453 | 69.525 | 298.15 | 0.234 | 12.782 | -3.811 |
Mes.W.Mew.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 87 | 45 | 5,938 | 1,412 | -132.29401 | 35.059 | 298.15 | 0.747 | 13.88 | -4.138 |
S.Mef.MeG.P | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccccc2)C1=O | 4 | 58 | 30 | 659 | 111 | -91.41682 | 33.857 | 298.15 | 0.764 | 10.338 | -3.082 |
MeI.P.Y.Y | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 78 | 40 | 5,187 | 1,380 | -119.89301 | 10.189 | 298.15 | 0.871 | 14.628 | -4.361 |
P.Mel.T.S | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 61 | 29 | 2,650 | 544 | -93.26209 | 8.61 | 298.15 | 0.642 | 12.962 | -3.865 |
A.I.A.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 46 | 22 | 466 | 24 | -70.30795 | 60.579 | 298.15 | 0.26 | 10.363 | -3.09 |
N.V.P.S | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 28 | 412 | 88 | -89.35907 | 37.772 | 298.15 | 0.479 | 7.904 | -2.357 |
Q.Y.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 36 | 3,911 | 1,394 | -111.60109 | 21.737 | 298.15 | 1.054 | 13.18 | -3.93 |
C.C.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 2,251 | 1,299 | -102.59372 | 6.935 | 298.15 | 1.233 | 12.99 | -3.873 |
Mew.V.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 79 | 39 | 4,244 | 1,871 | -118.4313 | 19.286 | 298.15 | 0.41 | 13.512 | -4.029 |
t.Mel.G.T | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 57 | 27 | 2,714 | 341 | -87.93733 | 26.382 | 298.15 | 0.406 | 13.156 | -3.922 |
P.A.q.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 55 | 28 | 35 | 12 | -87.45429 | 32.429 | 298.15 | 0.3 | 5.425 | -1.617 |
i.MeW.S.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 76 | 37 | 3,471 | 1,007 | -112.83456 | 11.551 | 298.15 | 0.516 | 14.208 | -4.236 |
Q.Y.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 41 | 600 | 418 | -123.48464 | 16.338 | 298.15 | 0.752 | 8.872 | -2.645 |
T.G.N.s | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 46 | 25 | 336 | 182 | -81.7647 | 39.362 | 298.15 | 0.69 | 6.346 | -1.892 |
N.Y.P.Meq | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 69 | 37 | 562 | 192 | -113.92404 | 30.704 | 298.15 | 0.435 | 7.362 | -2.195 |
C.L.V.Y | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 33 | 4,755 | 1,149 | -102.01888 | 5.353 | 298.15 | 0.594 | 15.183 | -4.527 |
T.L.t.F | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 67 | 33 | 2,296 | 595 | -102.83213 | 25.488 | 298.15 | 0.518 | 12.68 | -3.781 |
MeC.p.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)N(C)C1=O | 4 | 68 | 34 | 3,051 | 1,100 | -104.17396 | 26.273 | 298.15 | 1.016 | 12.373 | -3.689 |
C.N.a.W | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 33 | 886 | 619 | -99.51247 | 9.628 | 298.15 | 1.005 | 10.202 | -3.042 |
C.T.W.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 34 | 1,516 | 1,056 | -102.40867 | 6.271 | 298.15 | 1.101 | 10.564 | -3.15 |
G.W.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 65 | 36 | 865 | 480 | -105.55642 | 9.217 | 298.15 | 0.64 | 10.44 | -3.113 |
N.C.W.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 35 | 511 | 500 | -104.8348 | 11.01 | 298.15 | 1.072 | 7.976 | -2.378 |
T.C.W.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 36 | 1,539 | 1,126 | -109.91212 | 12.683 | 298.15 | 1.153 | 10.148 | -3.026 |
P.C.L.f | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 2,285 | 766 | -96.93302 | 6.344 | 298.15 | 0.677 | 12.987 | -3.872 |
q.G.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 57 | 29 | 794 | 429 | -92.79841 | 29.21 | 298.15 | 0.614 | 8.869 | -2.644 |
V.P.y.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 32 | 2,185 | 595 | -97.83989 | 5.743 | 298.15 | 0.685 | 13.048 | -3.89 |
L.MeA.P.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C1=O | 4 | 53 | 25 | 993 | 43 | -78.79793 | 26.172 | 298.15 | 0.442 | 12.209 | -3.64 |
Q.I.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 694 | 208 | -95.96654 | 55.557 | 298.15 | 0.39 | 8.868 | -2.644 |
S.L.N.a | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 1,391 | 401 | -87.20066 | 12.915 | 298.15 | 0.657 | 11.508 | -3.431 |
I.S.S.p | 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 | 978 | 417 | -86.92463 | 17.695 | 298.15 | 0.581 | 8.948 | -2.668 |
W.F.C.Mef | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccccc1 | 4 | 78 | 43 | 3,330 | 1,668 | -122.79064 | 4.912 | 298.15 | 0.868 | 13.83 | -4.123 |
MeS.Q.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 38 | 808 | 341 | -116.16725 | 60.142 | 298.15 | 0.453 | 9.075 | -2.706 |
n.Met.V.F | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 924 | 84 | -105.26015 | 67.258 | 298.15 | 0.213 | 10.503 | -3.131 |
S.S.G.W | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 53 | 30 | 249 | 248 | -91.56122 | 15.518 | 298.15 | 0.727 | 6.139 | -1.83 |
P.C.S.Men | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 4 | 53 | 28 | 1,112 | 600 | -89.43037 | 18.5 | 298.15 | 0.702 | 9.186 | -2.739 |
MeW.i.V.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 79 | 39 | 3,560 | 1,724 | -118.43299 | 34.977 | 298.15 | 0.472 | 12.442 | -3.71 |
G.F.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 63 | 31 | 2,722 | 708 | -95.58807 | 11.885 | 298.15 | 0.609 | 13.09 | -3.903 |
Y.N.MeF.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 37 | 1,378 | 269 | -110.65679 | 44.575 | 298.15 | 0.572 | 9.832 | -2.931 |
MeL.Men.Q.w | CC(C)C[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 80 | 41 | 4,833 | 2,660 | -124.92565 | 9.133 | 298.15 | 0.47 | 13.335 | -3.976 |
N.C.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 53 | 29 | 289 | 289 | -93.77134 | 27.711 | 298.15 | 0.989 | 5.864 | -1.748 |
f.S.N.y | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 37 | 1,389 | 921 | -111.54911 | 7.235 | 298.15 | 1.105 | 11.102 | -3.31 |
W.Mec.Mec.G | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS | 4 | 59 | 32 | 1,923 | 856 | -96.25868 | 7.842 | 298.15 | 0.972 | 12.679 | -3.78 |
Q.N.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 29 | 1,504 | 699 | -92.79577 | 21.407 | 298.15 | 0.907 | 10.467 | -3.121 |
MeW.G.Mew.Mew | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 88 | 49 | 3,150 | 1,168 | -138.19212 | 8.735 | 298.15 | 0.724 | 13.495 | -4.023 |
I.W.Y.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 87 | 46 | 4,183 | 1,857 | -133.1244 | 29.555 | 298.15 | 0.905 | 12.068 | -3.598 |
Y.G.L.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 969 | 209 | -89.27253 | 21.163 | 298.15 | 0.515 | 11.967 | -3.568 |
F.C.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 36 | 1,331 | 625 | -108.30533 | 14.049 | 298.15 | 0.885 | 11.225 | -3.347 |
C.T.S.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 43 | 23 | 304 | 137 | -75.34631 | 26.518 | 298.15 | 0.571 | 6.733 | -2.007 |
C.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](CS)NC1=O | 4 | 61 | 31 | 1,531 | 231 | -99.21818 | 45.357 | 298.15 | 0.447 | 9.616 | -2.867 |
w.T.L.s | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC1=O | 4 | 68 | 35 | 2,131 | 1,226 | -107.40094 | 19.317 | 298.15 | 0.773 | 11.705 | -3.49 |
S.P.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 63 | 29 | 2,755 | 759 | -92.36185 | 15.984 | 298.15 | 0.85 | 12.965 | -3.865 |
F.Q.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 35 | 3,231 | 726 | -107.52562 | 26.279 | 298.15 | 0.521 | 11.724 | -3.496 |
MeQ.Mes.G.Mey | CN1C(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 65 | 34 | 923 | 156 | -106.16082 | 53.41 | 298.15 | 0.154 | 9.728 | -2.9 |
MeT.Y.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 66 | 34 | 1,608 | 322 | -105.89758 | 35.864 | 298.15 | 0.543 | 10.613 | -3.164 |
T.V.T.N | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 29 | 792 | 187 | -94.438 | 67.41 | 298.15 | 0.423 | 9.887 | -2.948 |
T.T.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 28 | 1,266 | 241 | -92.00552 | 40.722 | 298.15 | 0.504 | 10.787 | -3.216 |
S.A.MeN.Y | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 59 | 32 | 1,332 | 541 | -99.82751 | 33.982 | 298.15 | 0.773 | 10.243 | -3.054 |
Y.MeL.Y.F | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 84 | 44 | 4,373 | 1,864 | -129.45817 | 13.914 | 298.15 | 0.769 | 14.096 | -4.203 |
Y.F.V.Men | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 74 | 39 | 3,883 | 1,316 | -116.98677 | 9.115 | 298.15 | 0.792 | 13.877 | -4.138 |
A.Men.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 4 | 47 | 24 | 855 | 65 | -76.80007 | 46.707 | 298.15 | 0.547 | 11.666 | -3.478 |
W.N.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 33 | 1,072 | 676 | -99.5106 | 18.821 | 298.15 | 1.109 | 9.217 | -2.748 |
V.A.W.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 67 | 35 | 1,232 | 540 | -105.76907 | 47.478 | 298.15 | 0.592 | 9.69 | -2.889 |
w.q.w.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 44 | 2,752 | 1,975 | -128.40018 | 16.544 | 298.15 | 0.912 | 11.194 | -3.338 |
S.C.P.C | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 47 | 25 | 389 | 378 | -79.85194 | 19.02 | 298.15 | 1.014 | 6.695 | -1.996 |
Mes.Mes.G.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@H]1CO | 4 | 55 | 29 | 1,125 | 237 | -90.14631 | 35.07 | 298.15 | 0.7 | 10.171 | -3.032 |
A.I.F.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 32 | 2,625 | 437 | -97.86314 | 22.2 | 298.15 | 0.47 | 13.806 | -4.116 |
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