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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
P.G.S.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 63 | 33 | 52 | 52 | -104.35544 | 15.326 | 298.15 | 0.554 | 5.584 | -1.665 |
Q.F.i.Q.I | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 92 | 45 | 2,167 | 215 | -139.52997 | 24.256 | 298.15 | 0.453 | 13.809 | -4.117 |
T.Y.Mev.MeV.Q | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 90 | 44 | 3,030 | 635 | -138.01019 | 74.685 | 298.15 | 0.211 | 12.412 | -3.701 |
F.Meq.G.Meq.Y | CN1C(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CCC(N)=O | 5 | 88 | 47 | 3,829 | 2,039 | -142.65728 | 28.034 | 298.15 | 0.94 | 12.133 | -3.618 |
L.Q.G.Y.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 42 | 1,346 | 689 | -130.93703 | 24.961 | 298.15 | 0.527 | 10.819 | -3.226 |
Met.A.A.L.c | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 67 | 32 | 2,072 | 478 | -103.13142 | 39.133 | 298.15 | 0.272 | 11.263 | -3.358 |
C.C.I.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 79 | 36 | 7,002 | 3,240 | -114.966 | 14.256 | 298.15 | 0.807 | 14.211 | -4.237 |
MeQ.V.Q.MeS.MeQ | CC(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](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 87 | 43 | 1,819 | 410 | -138.36257 | 65.038 | 298.15 | 0.185 | 11.375 | -3.391 |
MeC.MeA.C.Mev.MeG | CC(C)[C@@H]1C(=O)N(C)CC(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 67 | 32 | 3,547 | 468 | -102.30283 | 35.578 | 298.15 | 0.374 | 14.166 | -4.224 |
MeA.MeT.Mec.V.V | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 35 | 5,120 | 1,172 | -112.61878 | 21.483 | 298.15 | 0.575 | 14.041 | -4.186 |
W.P.T.Y.n | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 48 | 1,636 | 987 | -143.79893 | 7.227 | 298.15 | 1.134 | 11.204 | -3.34 |
W.T.Mei.S.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 95 | 50 | 1,010 | 452 | -149.20867 | 50.463 | 298.15 | 0.155 | 10.605 | -3.162 |
S.P.W.N.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 70 | 39 | 94 | 91 | -118.49733 | 67.155 | 298.15 | 0.708 | 3.164 | -0.943 |
G.MeN.c.C.t | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC1=O | 5 | 60 | 32 | 1,219 | 484 | -103.37168 | 23.448 | 298.15 | 0.783 | 9.871 | -2.943 |
T.C.P.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 64 | 33 | 1,219 | 666 | -106.25773 | 17.926 | 298.15 | 0.789 | 10.424 | -3.108 |
MeL.Mev.C.Mei.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 88 | 40 | 5,896 | 1,342 | -127.72182 | 28.96 | 298.15 | 0.725 | 13.31 | -3.968 |
Q.V.T.Y.N | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 43 | 1,535 | 657 | -135.00689 | 29.898 | 298.15 | 0.54 | 10.755 | -3.207 |
I.S.N.T.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 36 | 803 | 307 | -115.76045 | 42.441 | 298.15 | 0.447 | 9.746 | -2.906 |
T.Mel.Y.N.V | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 87 | 43 | 2,989 | 1,281 | -134.8454 | 22.1 | 298.15 | 0.466 | 12.03 | -3.587 |
MeN.p.MeY.N.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H]1CC(N)=O | 5 | 83 | 45 | 1,951 | 865 | -139.5905 | 8.341 | 298.15 | 0.558 | 12.187 | -3.634 |
T.S.W.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 40 | 580 | 252 | -125.20537 | 32.097 | 298.15 | 0.633 | 8.743 | -2.607 |
L.N.A.Mei.s | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 76 | 36 | 3,623 | 947 | -115.87061 | 17.496 | 298.15 | 0.544 | 13.307 | -3.968 |
Q.A.V.f.T | CC(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](Cc2ccccc2)NC1=O | 5 | 77 | 39 | 1,883 | 726 | -121.26937 | 40.769 | 298.15 | 0.452 | 11.734 | -3.498 |
A.Y.MeF.F.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 46 | 2,063 | 1,143 | -135.13483 | 5.916 | 298.15 | 0.757 | 12.729 | -3.795 |
S.I.G.L.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 5 | 70 | 33 | 4,392 | 2,445 | -106.28476 | 24.095 | 298.15 | 0.91 | 13.042 | -3.888 |
I.Men.L.T.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 86 | 41 | 1,567 | 390 | -131.87459 | 82.22 | 298.15 | 0.1 | 12.938 | -3.858 |
Mec.l.S.MeV.w | CC(C)C[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 87 | 43 | 8,066 | 4,773 | -132.08551 | 5.952 | 298.15 | 0.725 | 13.982 | -4.169 |
Q.Q.L.T.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 40 | 530 | 209 | -127.6999 | 35.665 | 298.15 | 0.421 | 10.007 | -2.984 |
I.F.C.P.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 40 | 2,278 | 1,085 | -122.43645 | 28.575 | 298.15 | 0.395 | 11.768 | -3.509 |
L.Mev.L.W.G | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 42 | 4,752 | 1,509 | -127.94617 | 48.344 | 298.15 | 0.455 | 13.397 | -3.994 |
T.C.V.MeA.W | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C1=O | 5 | 78 | 40 | 3,610 | 1,223 | -122.59438 | 38.005 | 298.15 | 0.669 | 11.331 | -3.378 |
C.P.N.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 36 | 1,394 | 555 | -114.051 | 36.109 | 298.15 | 0.518 | 10.93 | -3.259 |
S.Q.MeY.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 87 | 47 | 1,469 | 911 | -145.2055 | 22.846 | 298.15 | 0.482 | 10.322 | -3.077 |
Men.I.W.A.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 42 | 2,753 | 1,071 | -129.00396 | 30.469 | 298.15 | 0.697 | 12.579 | -3.75 |
Mei.I.N.F.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 94 | 44 | 5,105 | 1,929 | -136.1966 | 60.017 | 298.15 | 0.293 | 13.886 | -4.14 |
i.Q.N.C.MeA | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 37 | 2,473 | 637 | -118.38395 | 29.353 | 298.15 | 0.843 | 11.799 | -3.518 |
C.C.C.W.Mec | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]1CS | 5 | 71 | 39 | 2,528 | 2,037 | -118.75877 | 9.679 | 298.15 | 1.524 | 11.927 | -3.556 |
L.N.C.Q.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 37 | 1,113 | 663 | -119.28452 | 21.03 | 298.15 | 0.74 | 9.941 | -2.964 |
S.G.P.Q.W | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 73 | 40 | 125 | 123 | -121.66464 | 42.069 | 298.15 | 0.887 | 4.692 | -1.399 |
A.S.W.Q.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 40 | 493 | 334 | -123.57007 | 15.908 | 298.15 | 0.565 | 7.725 | -2.303 |
S.Y.G.Q.Y | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 43 | 1,231 | 993 | -131.63477 | 7.327 | 298.15 | 0.791 | 10.027 | -2.99 |
Y.C.F.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 42 | 1,670 | 954 | -127.47775 | 29.999 | 298.15 | 0.639 | 10.79 | -3.217 |
MeG.L.G.T.F | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 70 | 35 | 3,370 | 1,050 | -108.43309 | 14.257 | 298.15 | 0.811 | 13.203 | -3.936 |
V.t.G.N.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 73 | 35 | 1,761 | 318 | -112.71402 | 44.3 | 298.15 | 0.249 | 11.178 | -3.333 |
MeT.i.MeF.MeF.MeA | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 95 | 46 | 6,998 | 1,016 | -139.14427 | 26.77 | 298.15 | 0.301 | 14.892 | -4.44 |
V.f.F.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 91 | 44 | 3,505 | 1,483 | -131.92804 | 59.358 | 298.15 | 0.128 | 13.535 | -4.036 |
MeL.A.N.W.V | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 86 | 43 | 3,517 | 1,034 | -131.27555 | 40.342 | 298.15 | 0.559 | 12.025 | -3.585 |
MeI.P.MeQ.w.MeI | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 102 | 49 | 10,273 | 2,531 | -149.25118 | 35.759 | 298.15 | 0.626 | 15.13 | -4.511 |
V.W.W.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 48 | 2,738 | 954 | -141.07946 | 53.381 | 298.15 | 0.274 | 10.611 | -3.164 |
P.F.L.T.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 39 | 1,796 | 743 | -120.98835 | 13.969 | 298.15 | 0.558 | 12.661 | -3.775 |
G.G.S.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 5 | 58 | 29 | 980 | 326 | -94.43987 | 30.022 | 298.15 | 0.626 | 10.111 | -3.014 |
A.I.s.s.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O | 5 | 68 | 34 | 1,498 | 458 | -110.43631 | 35.589 | 298.15 | 0.632 | 11.227 | -3.347 |
G.Q.w.V.w | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 48 | 1,334 | 874 | -141.24053 | 16.695 | 298.15 | 0.766 | 10.488 | -3.127 |
A.W.I.T.Q | CC[C@H](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]([C@@H](C)O)NC1=O | 5 | 84 | 43 | 2,469 | 1,277 | -132.17327 | 36.385 | 298.15 | 0.45 | 11.837 | -3.529 |
C.V.T.L.P | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 35 | 2,719 | 757 | -111.61757 | 5.388 | 298.15 | 0.504 | 13.192 | -3.933 |
y.S.I.s.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)NC1=O | 5 | 81 | 40 | 3,242 | 2,022 | -126.07379 | 47.81 | 298.15 | 0.447 | 11.253 | -3.355 |
V.T.T.I.MeC | 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](C(C)C)NC(=O)[C@H](CS)N(C)C1=O | 5 | 77 | 36 | 3,175 | 745 | -116.69554 | 63.968 | 298.15 | 0.414 | 12.613 | -3.76 |
F.MeI.P.A.A | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 76 | 37 | 2,048 | 228 | -112.8551 | 52.865 | 298.15 | 0.667 | 12.323 | -3.674 |
F.c.Mev.Y.s | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N1C | 5 | 82 | 43 | 3,666 | 2,083 | -130.64281 | 11.147 | 298.15 | 0.879 | 13.774 | -4.107 |
G.C.MeC.S.MeS | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]1CS | 5 | 57 | 30 | 2,272 | 1,159 | -97.75843 | 10.777 | 298.15 | 0.817 | 11.531 | -3.438 |
f.MeW.S.I.s | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 5 | 88 | 46 | 1,623 | 847 | -138.29237 | 34.426 | 298.15 | 0.503 | 11.078 | -3.303 |
Q.MeY.MeQ.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 96 | 47 | 3,312 | 752 | -146.77753 | 34.993 | 298.15 | 0.19 | 12.584 | -3.752 |
S.A.Q.P.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 35 | 738 | 231 | -111.70238 | 55.929 | 298.15 | 0.443 | 8.589 | -2.561 |
S.I.N.T.I | 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)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 37 | 1,177 | 426 | -119.93957 | 58.746 | 298.15 | 0.283 | 10.681 | -3.184 |
T.l.n.p.G | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 68 | 34 | 695 | 153 | -108.53735 | 29.563 | 298.15 | 0.364 | 10.036 | -2.992 |
c.L.N.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 37 | 3,980 | 2,116 | -119.12269 | 8.017 | 298.15 | 0.784 | 13.019 | -3.882 |
N.c.P.c.MeQ | CN1C(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 5 | 70 | 37 | 3,404 | 2,408 | -117.45829 | 6.532 | 298.15 | 1.366 | 12.184 | -3.633 |
MeI.Y.I.A.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 91 | 42 | 8,173 | 2,903 | -130.61009 | 8.229 | 298.15 | 0.755 | 15.5 | -4.621 |
MeI.MeY.N.f.V | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 96 | 48 | 4,864 | 1,291 | -145.66094 | 17.466 | 298.15 | 0.603 | 14.767 | -4.403 |
Mec.T.MeN.Mev.Mec | CC(C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 78 | 38 | 2,453 | 285 | -122.37021 | 36.626 | 298.15 | 0.546 | 12.208 | -3.64 |
S.I.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]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O | 5 | 86 | 41 | 7,605 | 3,630 | -128.33938 | 11.518 | 298.15 | 0.677 | 14.325 | -4.271 |
I.A.W.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 92 | 46 | 7,080 | 3,085 | -136.49708 | 3.372 | 298.15 | 0.614 | 14.834 | -4.423 |
W.Y.L.C.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 89 | 48 | 2,688 | 1,862 | -143.9862 | 21.424 | 298.15 | 0.935 | 11.57 | -3.45 |
Mes.A.c.t.F | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CS)NC1=O | 5 | 69 | 36 | 2,227 | 717 | -112.57805 | 17.461 | 298.15 | 0.543 | 12.659 | -3.774 |
C.L.N.F.N | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 41 | 1,202 | 619 | -126.94081 | 10.564 | 298.15 | 0.787 | 11.466 | -3.419 |
MeQ.F.MeW.MeW.G | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 5 | 101 | 55 | 1,405 | 352 | -159.28732 | 49.673 | 298.15 | 0.664 | 10.885 | -3.245 |
V.P.A.Q.MeF | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 40 | 2,630 | 525 | -122.52152 | 39.382 | 298.15 | 0.599 | 11.371 | -3.39 |
w.w.V.Q.P | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 51 | 1,277 | 674 | -149.73892 | 11.994 | 298.15 | 0.879 | 11.521 | -3.435 |
Y.S.L.N.V | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 41 | 1,220 | 541 | -128.50663 | 39.793 | 298.15 | 0.233 | 11.145 | -3.323 |
MeN.MeQ.Q.L.n | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 87 | 44 | 1,675 | 501 | -140.79953 | 54.6 | 298.15 | 0.352 | 11.112 | -3.313 |
W.V.MeS.i.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 48 | 4,231 | 2,235 | -144.64144 | 29.717 | 298.15 | 0.71 | 13.387 | -3.991 |
Q.V.T.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 38 | 1,040 | 336 | -122.37704 | 60.237 | 298.15 | 0.182 | 11.515 | -3.433 |
N.MeV.N.MeV.Y | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 87 | 44 | 4,900 | 1,182 | -137.27084 | 28.941 | 298.15 | 0.452 | 14.044 | -4.187 |
P.F.Mew.MeQ.Q | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 98 | 52 | 2,082 | 990 | -154.81225 | 20.084 | 298.15 | 0.611 | 10.979 | -3.273 |
P.Mei.V.A.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 73 | 34 | 2,946 | 416 | -108.36833 | 34.609 | 298.15 | 0.529 | 12.799 | -3.816 |
S.MeA.L.N.Y | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 40 | 2,382 | 1,183 | -125.33993 | 28.949 | 298.15 | 0.661 | 11.734 | -3.499 |
T.T.T.P.Men | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 37 | 1,449 | 316 | -119.83258 | 48.663 | 298.15 | 0.826 | 10.148 | -3.026 |
S.A.T.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 40 | 1,939 | 1,023 | -123.40766 | 40.336 | 298.15 | 0.491 | 11.092 | -3.307 |
MeW.MeI.A.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 94 | 44 | 5,270 | 778 | -134.28079 | 40.689 | 298.15 | 0.409 | 15.185 | -4.527 |
Q.f.I.A.a | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC1=O | 5 | 76 | 38 | 1,553 | 483 | -117.20378 | 67.01 | 298.15 | 0.293 | 10.567 | -3.151 |
Y.T.F.P.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 43 | 1,116 | 496 | -130.45705 | 14.46 | 298.15 | 1.049 | 10.551 | -3.146 |
Mev.S.F.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 89 | 43 | 4,077 | 1,472 | -133.92863 | 50.612 | 298.15 | 0.403 | 12.309 | -3.67 |
MeQ.I.Mew.Q.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 100 | 51 | 3,713 | 1,498 | -156.93026 | 27.866 | 298.15 | 0.255 | 13.231 | -3.945 |
MeY.Y.A.q.MeY | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 96 | 52 | 3,195 | 510 | -156.04529 | 22.415 | 298.15 | 0.764 | 12.805 | -3.818 |
G.L.t.Mel.Q | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 79 | 37 | 3,507 | 1,405 | -119.04509 | 35.761 | 298.15 | 0.567 | 12.542 | -3.739 |
A.c.P.W.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC1=O | 5 | 73 | 39 | 714 | 470 | -116.50532 | 30.144 | 298.15 | 0.865 | 7.464 | -2.225 |
S.MeL.Y.I.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 93 | 45 | 3,335 | 1,476 | -141.17045 | 7.931 | 298.15 | 0.35 | 12.67 | -3.778 |
c.T.G.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 54 | 29 | 1,192 | 853 | -95.41606 | 29.359 | 298.15 | 0.986 | 7.923 | -2.362 |
MeL.S.V.Mel.MeL | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 93 | 40 | 6,980 | 1,960 | -128.37686 | 57.557 | 298.15 | 0.518 | 13.817 | -4.12 |
MeC.F.C.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 5 | 66 | 35 | 1,467 | 492 | -108.59094 | 12.245 | 298.15 | 0.621 | 11.991 | -3.575 |
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