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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C.G.MeI.Mec.P | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 5 | 68 | 33 | 2,631 | 990 | -104.45767 | 13.428 | 298.15 | 0.729 | 12.172 | -3.629 |
V.I.Q.P.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 38 | 1,254 | 319 | -120.37955 | 34.761 | 298.15 | 0.395 | 11.234 | -3.35 |
W.Y.N.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 87 | 49 | 859 | 579 | -148.1375 | 32.655 | 298.15 | 0.837 | 8.587 | -2.56 |
T.N.V.W.T | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 43 | 1,276 | 482 | -133.07708 | 61.905 | 298.15 | 0.363 | 10.459 | -3.118 |
S.Y.W.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 84 | 47 | 582 | 522 | -142.53374 | 16.95 | 298.15 | 0.958 | 8.062 | -2.404 |
T.T.T.Y.P | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 40 | 1,147 | 443 | -125.97033 | 24.323 | 298.15 | 0.697 | 11.285 | -3.365 |
V.P.P.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 40 | 2,641 | 845 | -121.35284 | 45.379 | 298.15 | 0.643 | 12.066 | -3.597 |
I.S.MeN.F.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 81 | 41 | 4,943 | 1,821 | -127.67189 | 17.76 | 298.15 | 0.586 | 13.622 | -4.062 |
T.Q.w.L.MeN | CC(C)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)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 91 | 47 | 2,806 | 1,466 | -145.00915 | 28.924 | 298.15 | 0.527 | 12.036 | -3.589 |
Mef.T.N.G.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 38 | 1,447 | 463 | -118.9944 | 47.207 | 298.15 | 0.191 | 9.82 | -2.928 |
W.G.G.S.S | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN1 | 5 | 60 | 34 | 585 | 582 | -104.39816 | 10.457 | 298.15 | 0.907 | 7.527 | -2.244 |
Mew.F.S.S.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 83 | 45 | 2,615 | 1,966 | -134.11268 | 9.551 | 298.15 | 1.163 | 12.117 | -3.613 |
N.I.P.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 36 | 3,891 | 1,229 | -113.96501 | 19.379 | 298.15 | 0.723 | 13.227 | -3.944 |
I.W.N.N.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 42 | 1,126 | 589 | -128.26807 | 13.33 | 298.15 | 0.618 | 10.439 | -3.112 |
V.G.F.T.MeA | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 70 | 35 | 1,015 | 187 | -108.43754 | 74.195 | 298.15 | 0.269 | 11.362 | -3.388 |
N.P.l.s.n | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 72 | 37 | 1,032 | 562 | -118.19419 | 13.45 | 298.15 | 0.747 | 10.851 | -3.235 |
W.L.Q.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 46 | 3,156 | 1,024 | -141.67771 | 34.017 | 298.15 | 0.661 | 12.987 | -3.872 |
V.MeS.MeS.MeT.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C1=O | 5 | 75 | 37 | 3,045 | 301 | -120.8323 | 57.255 | 298.15 | 0.568 | 12.416 | -3.702 |
Q.P.A.MeN.N | 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](CC(N)=O)N(C)C1=O | 5 | 72 | 38 | 997 | 368 | -120.62451 | 50.358 | 298.15 | 0.708 | 8.1 | -2.415 |
Y.G.C.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 37 | 2,626 | 1,385 | -113.84323 | 10.418 | 298.15 | 0.961 | 12.646 | -3.77 |
W.S.N.Y.F | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 51 | 1,404 | 1,040 | -150.19184 | 10.744 | 298.15 | 1.155 | 11.059 | -3.297 |
C.W.Mey.I.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 97 | 49 | 6,023 | 2,017 | -146.99184 | 20.148 | 298.15 | 0.504 | 13.755 | -4.101 |
Mes.Q.A.A.P | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 65 | 33 | 1,110 | 299 | -105.36535 | 41.487 | 298.15 | 0.438 | 9.528 | -2.841 |
F.MeQ.S.Y.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(N)=O | 5 | 92 | 50 | 1,389 | 818 | -148.78075 | 23.393 | 298.15 | 0.771 | 10.845 | -3.233 |
N.G.A.MeS.Mef | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C1=O | 5 | 68 | 36 | 1,287 | 270 | -111.7614 | 22.626 | 298.15 | 0.438 | 12.22 | -3.644 |
W.C.N.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 72 | 39 | 1,182 | 742 | -118.68652 | 34.325 | 298.15 | 0.771 | 9.071 | -2.705 |
I.i.S.W.MeI | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 95 | 45 | 3,910 | 1,533 | -138.34131 | 27.693 | 298.15 | 0.517 | 12.977 | -3.869 |
MeY.Mei.S.Mei.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 90 | 43 | 4,641 | 1,621 | -135.56981 | 54.231 | 298.15 | 0.493 | 12.934 | -3.856 |
F.W.W.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 98 | 54 | 1,217 | 753 | -156.12883 | 37.774 | 298.15 | 0.645 | 9.83 | -2.931 |
C.Mec.F.Y.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS | 5 | 77 | 42 | 4,004 | 3,013 | -126.73686 | 6.814 | 298.15 | 1.181 | 13.423 | -4.002 |
C.Meq.W.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 86 | 46 | 1,478 | 795 | -141.91741 | 17.896 | 298.15 | 0.967 | 11.02 | -3.286 |
W.MeW.T.Y.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 54 | 1,229 | 749 | -158.6731 | 12.202 | 298.15 | 0.548 | 11.107 | -3.311 |
MeI.F.MeI.N.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 95 | 46 | 3,328 | 902 | -142.69457 | 43.111 | 298.15 | 0.183 | 12.276 | -3.66 |
Y.I.V.T.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 38 | 3,196 | 1,210 | -118.84367 | 15.929 | 298.15 | 0.872 | 12.966 | -3.866 |
T.Mey.G.Men.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 79 | 42 | 1,426 | 365 | -131.84141 | 43.36 | 298.15 | 0.532 | 10.384 | -3.096 |
A.Y.S.A.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 66 | 36 | 1,159 | 621 | -112.67201 | 22.908 | 298.15 | 0.556 | 9.553 | -2.848 |
P.MeW.MeQ.G.Q | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCC(N)=O | 5 | 85 | 45 | 1,307 | 556 | -136.75219 | 26.344 | 298.15 | 0.906 | 10.051 | -2.997 |
Y.F.S.L.p | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 85 | 44 | 2,641 | 1,333 | -132.72567 | 26.172 | 298.15 | 0.737 | 11.438 | -3.41 |
Y.L.N.C.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 46 | 2,851 | 2,140 | -140.32036 | 9.3 | 298.15 | 0.902 | 11.607 | -3.461 |
P.S.G.F.C | O=C1CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 63 | 34 | 586 | 413 | -104.33182 | 22.016 | 298.15 | 1.121 | 8.142 | -2.428 |
I.I.MeW.A.MeT | 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](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 92 | 44 | 5,227 | 1,833 | -135.17552 | 31.475 | 298.15 | 0.434 | 14.56 | -4.341 |
P.V.Y.Met.t | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 41 | 1,142 | 311 | -128.24239 | 34.382 | 298.15 | 0.448 | 11.225 | -3.347 |
P.Mei.Y.Y.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 92 | 48 | 2,180 | 1,039 | -145.56491 | 12.199 | 298.15 | 0.584 | 12.682 | -3.781 |
i.I.S.i.q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 85 | 39 | 3,217 | 1,192 | -125.37314 | 74.546 | 298.15 | 0.225 | 13.354 | -3.981 |
Q.W.C.N.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 44 | 630 | 623 | -133.67501 | 15.111 | 298.15 | 0.869 | 6.669 | -1.988 |
F.N.A.F.C | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 41 | 737 | 509 | -122.66508 | 46.767 | 298.15 | 0.539 | 8.249 | -2.459 |
Y.I.T.Y.L | 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]([C@@H](C)O)NC1=O | 5 | 94 | 47 | 3,145 | 1,444 | -144.14436 | 36.833 | 298.15 | 0.353 | 13.001 | -3.876 |
C.A.F.Y.MeN | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 43 | 3,267 | 1,133 | -129.91017 | 9.209 | 298.15 | 0.59 | 12.664 | -3.776 |
Men.A.I.Q.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 70 | 35 | 1,502 | 358 | -111.97245 | 27.95 | 298.15 | 0.37 | 11.336 | -3.38 |
C.N.W.P.Y | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 47 | 791 | 619 | -139.8121 | 11.382 | 298.15 | 1.148 | 9.542 | -2.845 |
Q.I.A.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 76 | 36 | 1,874 | 791 | -115.8712 | 0.91 | 298.15 | 0.722 | 11.758 | -3.506 |
Mew.N.Mes.Y.c | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 5 | 87 | 48 | 1,761 | 979 | -144.88516 | 8.846 | 298.15 | 0.676 | 11.447 | -3.413 |
N.L.Mef.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 40 | 4,034 | 1,748 | -123.52784 | 27.275 | 298.15 | 0.328 | 13.615 | -4.059 |
P.Q.T.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 38 | 850 | 299 | -120.1986 | 51.782 | 298.15 | 0.357 | 9.051 | -2.698 |
V.C.Y.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 78 | 39 | 4,130 | 2,054 | -122.08627 | 5.979 | 298.15 | 0.808 | 13.395 | -3.994 |
C.MeS.MeS.W.W | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]1CO | 5 | 87 | 48 | 2,355 | 1,581 | -142.94773 | 8.364 | 298.15 | 0.585 | 11.255 | -3.356 |
F.W.C.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 93 | 47 | 4,873 | 2,841 | -139.74443 | 19.898 | 298.15 | 0.571 | 13.769 | -4.105 |
W.I.MeF.I.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 108 | 54 | 6,360 | 2,655 | -157.71913 | 31.023 | 298.15 | 0.498 | 14.648 | -4.367 |
Q.C.A.L.W | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 42 | 2,791 | 1,609 | -128.18866 | 20.764 | 298.15 | 0.667 | 11.903 | -3.549 |
Mei.F.W.I.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 96 | 48 | 6,097 | 3,478 | -142.91129 | 23.156 | 298.15 | 0.78 | 13.925 | -4.152 |
Y.i.W.MeV.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 103 | 53 | 5,745 | 2,025 | -155.46662 | 26.768 | 298.15 | 0.751 | 13.474 | -4.017 |
F.N.N.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 41 | 1,929 | 1,006 | -126.93943 | 19.591 | 298.15 | 0.965 | 11.563 | -3.448 |
F.Y.MeG.w.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 49 | 1,394 | 688 | -143.69989 | 20.676 | 298.15 | 0.521 | 11.343 | -3.382 |
S.W.F.MeL.S | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 88 | 46 | 2,155 | 1,105 | -138.29313 | 45.021 | 298.15 | 0.436 | 10.926 | -3.257 |
A.T.Mel.l.MeQ | CC(C)C[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 85 | 39 | 3,384 | 648 | -125.37924 | 40.254 | 298.15 | 0.323 | 13.735 | -4.095 |
T.Mel.V.W.F | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 96 | 48 | 6,663 | 3,011 | -143.7353 | 28.467 | 298.15 | 0.801 | 13.433 | -4.005 |
P.V.V.V.P | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 35 | 1,883 | 319 | -109.63383 | 50.95 | 298.15 | 0.385 | 12.24 | -3.649 |
a.MeG.MeF.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 38 | 3,098 | 516 | -117.19727 | 16.889 | 298.15 | 0.354 | 13.376 | -3.988 |
N.I.Y.S.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 43 | 1,290 | 812 | -135.00229 | 13.397 | 298.15 | 0.732 | 10.813 | -3.224 |
T.I.N.S.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 38 | 1,040 | 350 | -123.27164 | 26.97 | 298.15 | 0.542 | 10.968 | -3.27 |
P.F.W.C.P | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 83 | 45 | 697 | 443 | -131.39633 | 17.226 | 298.15 | 1.124 | 8.638 | -2.575 |
MeW.Mev.y.C.y | CC(C)[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 99 | 53 | 3,992 | 2,045 | -156.45435 | 22.542 | 298.15 | 0.629 | 13.424 | -4.002 |
Y.MeA.I.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 74 | 37 | 2,825 | 1,133 | -115.67585 | 25.157 | 298.15 | 0.55 | 13.357 | -3.982 |
P.Y.P.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 41 | 2,302 | 1,963 | -126.48712 | 4.712 | 298.15 | 1.362 | 12.011 | -3.581 |
F.W.W.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 95 | 54 | 1,084 | 764 | -151.85226 | 21.197 | 298.15 | 0.969 | 9.079 | -2.707 |
S.P.I.S.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 34 | 712 | 215 | -110.16335 | 40.906 | 298.15 | 0.363 | 9.289 | -2.769 |
q.Q.N.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 82 | 44 | 690 | 246 | -137.43143 | 23.921 | 298.15 | 0.754 | 8.929 | -2.662 |
P.MeT.L.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 38 | 4,396 | 1,184 | -120.02446 | 27.156 | 298.15 | 0.621 | 12.936 | -3.857 |
L.Mei.N.L.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 95 | 45 | 3,808 | 1,546 | -140.27577 | 72.943 | 298.15 | 0.19 | 14.388 | -4.29 |
Mes.C.F.f.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 81 | 42 | 3,585 | 1,568 | -126.56672 | 28.528 | 298.15 | 0.545 | 12.394 | -3.695 |
Q.MeF.MeT.w.C | C[C@@H](O)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 92 | 49 | 1,842 | 865 | -147.14257 | 14.715 | 298.15 | 0.618 | 12.012 | -3.581 |
S.W.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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 82 | 43 | 1,295 | 667 | -132.2554 | 31.562 | 298.15 | 0.69 | 8.966 | -2.673 |
A.S.F.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 42 | 2,281 | 1,159 | -127.396 | 26.229 | 298.15 | 0.48 | 11.534 | -3.439 |
N.Q.F.S.w | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 48 | 584 | 449 | -144.05847 | 12.147 | 298.15 | 0.863 | 8.456 | -2.521 |
p.w.C.V.T | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 41 | 2,587 | 1,167 | -124.75326 | 26.94 | 298.15 | 0.882 | 11.508 | -3.431 |
Mei.a.S.A.T | CC[C@@H](C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 67 | 32 | 2,196 | 434 | -103.94202 | 52.825 | 298.15 | 0.374 | 11.429 | -3.407 |
Y.f.Q.w.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 99 | 55 | 767 | 449 | -162.13464 | 11.783 | 298.15 | 0.84 | 9.818 | -2.927 |
N.Y.F.S.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 44 | 866 | 625 | -132.88281 | 13.978 | 298.15 | 0.807 | 8.797 | -2.623 |
MeS.P.Y.L.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 41 | 2,601 | 361 | -127.33627 | 28.076 | 298.15 | 0.585 | 12.739 | -3.798 |
V.T.C.P.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 36 | 1,846 | 1,042 | -114.94361 | 24.778 | 298.15 | 0.503 | 10.679 | -3.184 |
F.MeS.Y.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 81 | 42 | 2,898 | 1,144 | -127.39736 | 21.794 | 298.15 | 0.802 | 13.273 | -3.957 |
Y.N.L.A.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 85 | 45 | 2,426 | 1,396 | -137.07412 | 16.944 | 298.15 | 0.888 | 12.352 | -3.683 |
P.MeA.T.Mes.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 35 | 1,670 | 96 | -112.4386 | 41.299 | 298.15 | 0.348 | 12.902 | -3.847 |
F.W.MeA.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 97 | 51 | 6,156 | 2,905 | -149.13106 | 15.973 | 298.15 | 0.938 | 14.541 | -4.335 |
t.S.Q.P.Y | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 41 | 507 | 272 | -128.40029 | 18.598 | 298.15 | 0.565 | 8.429 | -2.513 |
Mes.P.Y.P.f | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 5 | 83 | 44 | 1,872 | 793 | -131.71027 | 12.581 | 298.15 | 0.927 | 11.988 | -3.574 |
G.A.V.T.MeW | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 38 | 1,738 | 345 | -116.1785 | 35.887 | 298.15 | 0.535 | 12.26 | -3.655 |
L.Q.W.L.f | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 99 | 50 | 4,013 | 994 | -149.3343 | 22.467 | 298.15 | 0.465 | 13.456 | -4.012 |
G.Q.T.V.Y | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 39 | 609 | 180 | -122.18144 | 46.241 | 298.15 | 0.518 | 9.885 | -2.947 |
C.MeS.Q.MeS.s | CN1C(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CO | 5 | 67 | 35 | 1,399 | 638 | -114.57995 | 29.962 | 298.15 | 0.863 | 9.654 | -2.878 |
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