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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Q.C.G.G.Meq | CN1C(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 5 | 62 | 33 | 1,206 | 734 | -105.71585 | 12.991 | 298.15 | 0.892 | 9.227 | -2.751 |
Men.S.W.Mei.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 94 | 49 | 4,626 | 1,750 | -147.05759 | 1.977 | 298.15 | 0.427 | 12.784 | -3.812 |
Q.I.Q.l.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 40 | 1,680 | 618 | -128.70615 | 40.217 | 298.15 | 0.391 | 11.848 | -3.533 |
I.W.S.F.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 51 | 2,572 | 1,558 | -150.02687 | 6.078 | 298.15 | 0.596 | 12.318 | -3.673 |
T.MeC.W.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 92 | 49 | 1,196 | 603 | -145.22509 | 51.813 | 298.15 | 0.296 | 10.676 | -3.183 |
P.MeF.S.G.Men | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 5 | 72 | 38 | 934 | 267 | -117.0836 | 39.547 | 298.15 | 0.524 | 9.34 | -2.785 |
W.I.P.V.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 84 | 42 | 1,664 | 645 | -127.01949 | 51.334 | 298.15 | 0.377 | 10.72 | -3.196 |
a.Y.Mec.f.MeW | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 50 | 2,148 | 1,127 | -146.04729 | 16.4 | 298.15 | 0.588 | 12.031 | -3.587 |
Mes.C.I.S.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 36 | 2,359 | 1,092 | -116.85239 | 17.212 | 298.15 | 0.642 | 11.274 | -3.361 |
P.P.i.G.L | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 5 | 73 | 34 | 2,073 | 400 | -106.45954 | 25.325 | 298.15 | 0.63 | 12.723 | -3.793 |
L.c.C.V.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 77 | 38 | 5,191 | 3,191 | -117.19504 | 7.271 | 298.15 | 0.981 | 13.43 | -4.004 |
P.L.V.A.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 73 | 34 | 2,056 | 387 | -106.46521 | 35.204 | 298.15 | 0.56 | 12.773 | -3.808 |
MeY.G.F.G.MeN | CN1C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1CC(N)=O | 5 | 75 | 41 | 1,065 | 295 | -123.49273 | 16.109 | 298.15 | 0.241 | 10.386 | -3.097 |
MeV.T.I.C.y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 84 | 41 | 2,764 | 1,084 | -128.42615 | 20.068 | 298.15 | 0.468 | 12.914 | -3.85 |
V.I.I.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 78 | 36 | 3,601 | 1,114 | -114.97392 | 23.981 | 298.15 | 0.551 | 13.167 | -3.926 |
MeS.t.F.n.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](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 47 | 871 | 375 | -141.63229 | 37.417 | 298.15 | 0.575 | 9.623 | -2.869 |
w.P.C.MeL.w | CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 5 | 95 | 50 | 2,127 | 1,211 | -146.48097 | 21.332 | 298.15 | 0.637 | 11.749 | -3.503 |
q.p.T.S.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 75 | 37 | 1,316 | 424 | -118.93675 | 36.174 | 298.15 | 0.645 | 10.576 | -3.153 |
G.G.T.P.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 62 | 33 | 236 | 99 | -101.08942 | 45.086 | 298.15 | 0.509 | 6.848 | -2.042 |
Y.MeN.I.Mel.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 90 | 44 | 4,646 | 2,431 | -138.00163 | 50.945 | 298.15 | 0.469 | 12.377 | -3.69 |
Q.MeA.T.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 35 | 2,059 | 224 | -112.79467 | 49.966 | 298.15 | 0.565 | 10.834 | -3.23 |
S.N.MeW.MeI.T | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 88 | 45 | 2,286 | 622 | -139.40152 | 28.894 | 298.15 | 0.354 | 12.27 | -3.658 |
Men.V.V.T.w | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 87 | 44 | 2,842 | 923 | -135.34649 | 48.175 | 298.15 | 0.55 | 11.967 | -3.568 |
A.T.c.MeQ.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 35 | 2,205 | 1,103 | -111.77756 | 14.909 | 298.15 | 0.619 | 11.349 | -3.384 |
Y.I.MeG.y.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 5 | 85 | 45 | 2,753 | 1,158 | -137.07463 | 7.26 | 298.15 | 0.73 | 11.784 | -3.514 |
Q.C.P.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 66 | 34 | 417 | 223 | -106.71012 | 32.021 | 298.15 | 0.916 | 7.514 | -2.24 |
V.Men.V.n.Men | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 80 | 40 | 1,540 | 349 | -127.97537 | 44.277 | 298.15 | 0.449 | 11.799 | -3.518 |
MeF.S.V.y.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 90 | 45 | 6,251 | 2,507 | -136.89894 | 15.768 | 298.15 | 0.926 | 14.194 | -4.232 |
L.I.c.T.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 5 | 80 | 38 | 3,065 | 1,419 | -122.29188 | 28.867 | 298.15 | 0.517 | 12.464 | -3.716 |
V.W.MeY.w.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 108 | 59 | 2,610 | 1,307 | -168.6005 | 27.824 | 298.15 | 0.483 | 12.509 | -3.729 |
Men.MeA.MeY.MeA.L | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 86 | 42 | 7,150 | 1,161 | -130.76802 | 25.511 | 298.15 | 0.637 | 14.879 | -4.436 |
i.V.Q.P.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 45 | 2,026 | 492 | -136.60341 | 31.452 | 298.15 | 0.575 | 11.867 | -3.538 |
A.P.S.A.T | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 59 | 30 | 546 | 148 | -96.59966 | 30.304 | 298.15 | 0.254 | 9.618 | -2.868 |
Q.Men.L.Q.N | CC(C)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](CCC(N)=O)NC1=O | 5 | 84 | 43 | 724 | 103 | -137.63901 | 30.606 | 298.15 | 0.44 | 10.376 | -3.094 |
T.V.N.P.N | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 37 | 544 | 155 | -118.20012 | 79.982 | 298.15 | 0.346 | 8.149 | -2.43 |
P.MeQ.y.MeL.V | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 93 | 45 | 4,889 | 966 | -139.26855 | 58.106 | 298.15 | 0.435 | 12.552 | -3.742 |
A.N.F.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 38 | 1,946 | 859 | -117.27641 | 30.66 | 298.15 | 0.647 | 10.827 | -3.228 |
I.P.Y.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 89 | 47 | 2,961 | 1,953 | -139.6469 | 23.507 | 298.15 | 0.937 | 11.258 | -3.357 |
T.G.F.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 37 | 1,940 | 839 | -115.66683 | 30.182 | 298.15 | 0.635 | 12.426 | -3.705 |
Mel.MeL.Q.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CS)NC1=O | 5 | 91 | 41 | 9,911 | 5,254 | -130.88609 | 50.159 | 298.15 | 0.708 | 13.693 | -4.083 |
V.C.S.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 35 | 4,227 | 1,943 | -112.62141 | 7.022 | 298.15 | 0.636 | 13.948 | -4.159 |
p.Y.MeN.N.s | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 5 | 77 | 42 | 1,976 | 1,248 | -130.82381 | 8.958 | 298.15 | 0.8 | 11.034 | -3.29 |
Meq.Meq.I.P.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 42 | 4,759 | 1,788 | -134.02941 | 23.135 | 298.15 | 0.505 | 13.435 | -4.006 |
G.Q.I.Mel.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 84 | 38 | 4,763 | 2,144 | -121.30846 | 63.08 | 298.15 | 0.274 | 13.673 | -4.077 |
C.P.T.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 38 | 1,068 | 443 | -117.90375 | 17.859 | 298.15 | 0.766 | 10.557 | -3.147 |
V.Mel.S.Y.W | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 94 | 48 | 2,467 | 1,355 | -144.64272 | 50.589 | 298.15 | 0.365 | 12.362 | -3.686 |
W.T.Y.C.p | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 46 | 2,094 | 1,593 | -137.38375 | 5.275 | 298.15 | 0.979 | 12.322 | -3.674 |
F.C.MeC.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 43 | 4,492 | 2,069 | -129.82496 | 9.472 | 298.15 | 0.829 | 13.405 | -3.997 |
Mes.Mec.G.Y.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H]1CO | 5 | 73 | 39 | 1,372 | 465 | -122.24764 | 12.139 | 298.15 | 0.489 | 11.455 | -3.415 |
MeG.l.Mef.Meq.G | CC(C)C[C@H]1NC(=O)CN(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 79 | 39 | 4,448 | 814 | -120.35749 | 47.514 | 298.15 | 0.444 | 13.525 | -4.032 |
G.G.T.Y.C | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 60 | 33 | 648 | 417 | -103.08799 | 14.147 | 298.15 | 0.725 | 9.874 | -2.944 |
MeL.P.MeN.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 92 | 44 | 3,809 | 942 | -135.18301 | 43.415 | 298.15 | 0.438 | 12.722 | -3.793 |
C.N.Q.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 39 | 454 | 276 | -125.78546 | 16.448 | 298.15 | 0.786 | 8.403 | -2.505 |
P.N.N.MeT.V | 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](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 1,198 | 282 | -121.36149 | 40.315 | 298.15 | 0.376 | 10.795 | -3.219 |
S.Men.V.W.G | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 75 | 40 | 1,870 | 1,032 | -122.66812 | 11.811 | 298.15 | 0.675 | 12.453 | -3.713 |
C.Mey.Y.MeC.V | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 86 | 45 | 4,099 | 1,547 | -137.07274 | 18.014 | 298.15 | 0.916 | 13.529 | -4.034 |
L.P.s.N.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 37 | 3,003 | 713 | -118.03128 | 41.549 | 298.15 | 0.427 | 12.193 | -3.635 |
A.S.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](CO)NC(=O)[C@H](C)NC1=O | 5 | 80 | 40 | 2,393 | 895 | -122.50867 | 30.952 | 298.15 | 0.496 | 11.719 | -3.494 |
C.C.V.W.A | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 72 | 38 | 3,085 | 1,688 | -115.43525 | 4.391 | 298.15 | 0.694 | 12.658 | -3.774 |
C.Men.I.N.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 43 | 3,745 | 1,818 | -134.18154 | 12.145 | 298.15 | 0.859 | 13.102 | -3.906 |
G.I.S.W.Mei | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 83 | 41 | 2,300 | 764 | -125.66894 | 36.496 | 298.15 | 0.483 | 12.299 | -3.667 |
Q.Mef.W.C.a | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 46 | 1,128 | 508 | -136.74764 | 39.223 | 298.15 | 0.551 | 9.446 | -2.816 |
F.C.MeQ.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 77 | 39 | 1,732 | 918 | -120.44062 | 25.104 | 298.15 | 0.433 | 10.504 | -3.132 |
s.C.W.MeQ.S | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(N)=O | 5 | 77 | 42 | 482 | 300 | -129.98051 | 49.623 | 298.15 | 0.631 | 5.689 | -1.696 |
C.I.P.i.q | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 80 | 38 | 3,757 | 1,479 | -120.38005 | 32.056 | 298.15 | 0.733 | 11.993 | -3.576 |
G.Y.Y.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 85 | 46 | 3,004 | 1,698 | -135.96324 | 10.772 | 298.15 | 0.841 | 13.378 | -3.989 |
G.G.Q.MeW.MeW | CN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 85 | 47 | 681 | 308 | -138.07051 | 12.158 | 298.15 | 0.557 | 10.417 | -3.106 |
Mev.S.A.MeI.Mev | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1C | 5 | 81 | 36 | 2,676 | 145 | -115.70777 | 24.996 | 298.15 | 0.269 | 14.44 | -4.305 |
Q.G.T.Y.C | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 38 | 1,167 | 805 | -119.08761 | 17.323 | 298.15 | 0.995 | 10.377 | -3.094 |
P.Mef.Q.Mev.T | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 87 | 43 | 2,920 | 532 | -132.92646 | 63.408 | 298.15 | 0.276 | 11.008 | -3.282 |
w.V.C.MeI.w | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 97 | 50 | 4,655 | 2,183 | -147.48804 | 25.92 | 298.15 | 0.628 | 12.234 | -3.648 |
A.W.C.Y.N | 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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 45 | 871 | 590 | -134.48488 | 16.378 | 298.15 | 0.941 | 10.306 | -3.073 |
C.V.A.Y.F | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 78 | 41 | 2,782 | 1,596 | -123.41291 | 14.559 | 298.15 | 0.606 | 12.076 | -3.6 |
Y.Mew.V.W.W | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 112 | 62 | 4,633 | 2,980 | -176.34094 | 35.696 | 298.15 | 0.769 | 11.739 | -3.5 |
Y.G.A.w.w | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 49 | 1,626 | 1,161 | -141.04239 | 11.748 | 298.15 | 0.779 | 10.425 | -3.108 |
T.A.F.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 45 | 3,743 | 2,061 | -134.23337 | 15.681 | 298.15 | 0.774 | 13.336 | -3.976 |
N.G.Q.MeV.N | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 71 | 37 | 884 | 293 | -118.46777 | 56.932 | 298.15 | 0.461 | 9.135 | -2.724 |
S.C.W.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 41 | 1,716 | 741 | -126.6537 | 21.203 | 298.15 | 0.763 | 11.486 | -3.425 |
F.c.f.T.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 79 | 42 | 1,113 | 483 | -127.46892 | 34.298 | 298.15 | 0.586 | 9.827 | -2.93 |
F.T.G.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 69 | 36 | 502 | 152 | -111.49238 | 28.164 | 298.15 | 0.476 | 9.74 | -2.904 |
N.S.P.W.C | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 74 | 41 | 754 | 747 | -124.9066 | 20.098 | 298.15 | 1.571 | 8.453 | -2.52 |
P.Q.G.Y.S | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 70 | 38 | 437 | 304 | -117.9972 | 38.331 | 298.15 | 0.834 | 6.075 | -1.811 |
Q.Y.Q.G.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 83 | 46 | 1,209 | 1,026 | -140.40312 | 10.616 | 298.15 | 0.842 | 10.03 | -2.991 |
L.MeV.N.F.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 93 | 47 | 4,855 | 1,827 | -142.49685 | 28.811 | 298.15 | 0.779 | 13.447 | -4.009 |
F.MeF.I.Mei.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 100 | 47 | 7,796 | 2,344 | -141.42089 | 33.456 | 298.15 | 0.523 | 14.476 | -4.316 |
S.Q.I.A.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 68 | 34 | 1,155 | 326 | -110.43599 | 32.345 | 298.15 | 0.705 | 11.151 | -3.325 |
I.Mel.Met.W.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 96 | 46 | 5,848 | 2,111 | -140.50048 | 35.578 | 298.15 | 0.517 | 14.109 | -4.207 |
Y.Q.W.Mew.G | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 96 | 54 | 1,837 | 1,226 | -157.03564 | 6.317 | 298.15 | 0.683 | 11.335 | -3.379 |
MeV.N.A.P.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 79 | 37 | 2,958 | 415 | -117.12669 | 18.228 | 298.15 | 0.389 | 13.455 | -4.012 |
W.F.I.P.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 91 | 47 | 1,364 | 458 | -139.56067 | 20.285 | 298.15 | 0.523 | 12.09 | -3.605 |
A.MeV.V.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 74 | 33 | 4,393 | 623 | -105.31525 | 36.844 | 298.15 | 0.488 | 14.021 | -4.18 |
T.A.S.I.q | CC[C@H](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)NC1=O | 5 | 71 | 35 | 1,595 | 514 | -113.6091 | 25.299 | 298.15 | 0.666 | 11.781 | -3.512 |
N.Met.Q.V.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 38 | 1,832 | 724 | -122.45594 | 42.441 | 298.15 | 0.481 | 10.916 | -3.254 |
V.L.I.C.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 82 | 38 | 4,894 | 2,886 | -121.38777 | 33.51 | 298.15 | 0.549 | 12.877 | -3.839 |
MeY.p.Y.n.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 93 | 51 | 2,265 | 1,037 | -150.95679 | 12.706 | 298.15 | 0.991 | 12.91 | -3.849 |
W.L.F.F.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 97 | 52 | 2,151 | 887 | -151.55125 | 21.364 | 298.15 | 0.626 | 12.279 | -3.661 |
L.Y.N.L.Mes | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 43 | 6,374 | 3,428 | -134.83797 | 15.02 | 298.15 | 0.731 | 13.523 | -4.032 |
G.V.F.S.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 70 | 35 | 1,806 | 719 | -108.43033 | 23.347 | 298.15 | 0.513 | 11.929 | -3.557 |
I.W.Y.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 48 | 4,426 | 2,717 | -143.8234 | 19.199 | 298.15 | 0.558 | 12.146 | -3.621 |
P.Q.MeY.MeV.F | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 94 | 48 | 3,083 | 551 | -144.65009 | 22.319 | 298.15 | 0.729 | 13.304 | -3.966 |
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