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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
W.G.T.Mew.Mev.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 110 | 56 | 5,585 | 1,455 | -167.46768 | 10.78 | 298.15 | 0.451 | 14.391 | -4.291 |
N.P.G.a.V.G | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 6 | 68 | 35 | 388 | 67 | -110.97368 | 68.561 | 298.15 | 0.45 | 8.647 | -2.578 |
P.I.W.P.a.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 101 | 52 | 3,029 | 1,169 | -153.65363 | 37.434 | 298.15 | 0.741 | 11.902 | -3.549 |
V.MeI.N.A.A.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 83 | 40 | 2,400 | 512 | -128.70948 | 84.083 | 298.15 | 0.272 | 10.34 | -3.083 |
N.L.T.W.S.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 92 | 48 | 2,416 | 1,085 | -149.07553 | 48.354 | 298.15 | 0.55 | 10.612 | -3.164 |
V.t.Mec.I.Mei.Mec | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 99 | 45 | 6,875 | 3,059 | -144.53747 | 7.602 | 298.15 | 0.6 | 13.884 | -4.139 |
G.G.Mec.i.L.I | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 85 | 39 | 4,011 | 1,724 | -124.55491 | 37.435 | 298.15 | 0.576 | 12.527 | -3.735 |
W.S.MeL.P.MeY.q | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 112 | 58 | 2,493 | 959 | -175.62829 | 24.107 | 298.15 | 0.316 | 11.875 | -3.541 |
A.Y.Meq.l.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 99 | 48 | 3,837 | 685 | -149.95075 | 2.982 | 298.15 | 0.599 | 13.56 | -4.043 |
Mef.S.MeG.q.MeL.MeT | CC(C)C[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@H](CCC(N)=O)C(=O)N1C | 6 | 100 | 49 | 3,633 | 1,069 | -153.99201 | 51.178 | 298.15 | 0.331 | 12.119 | -3.613 |
Y.P.MeI.MeI.Q.n | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 110 | 54 | 4,115 | 1,840 | -168.08946 | 70.225 | 298.15 | 0.188 | 13.531 | -4.034 |
N.N.N.Q.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 97 | 49 | 1,830 | 532 | -156.80652 | 34.328 | 298.15 | 0.274 | 11.772 | -3.51 |
a.W.T.V.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 104 | 53 | 2,961 | 1,062 | -160.65161 | 16.825 | 298.15 | 0.516 | 13.148 | -3.92 |
V.Y.I.MeW.MeW.T | 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)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 124 | 64 | 4,001 | 1,328 | -189.61237 | 28.977 | 298.15 | 0.507 | 13.855 | -4.131 |
y.y.Q.p.G.C | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]2CCCN2C1=O | 6 | 91 | 50 | 578 | 380 | -152.15691 | 14.774 | 298.15 | 0.715 | 8.949 | -2.668 |
Q.S.f.F.MeT.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 104 | 53 | 2,114 | 787 | -162.55835 | 44.494 | 298.15 | 0.299 | 11.693 | -3.486 |
A.Q.Mec.i.Mec.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 93 | 44 | 3,405 | 1,036 | -140.63759 | 29.711 | 298.15 | 0.571 | 13.054 | -3.892 |
V.S.N.T.MeN.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 86 | 44 | 2,414 | 689 | -143.34022 | 37.226 | 298.15 | 0.533 | 11.257 | -3.356 |
S.G.Y.C.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 93 | 50 | 1,207 | 713 | -151.22336 | 9.002 | 298.15 | 0.639 | 11.288 | -3.365 |
P.MeS.MeQ.Q.Mec.S | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]1CS | 6 | 90 | 46 | 3,668 | 1,918 | -147.83405 | 20.531 | 298.15 | 0.802 | 11.972 | -3.569 |
Q.S.n.A.Q.F | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 89 | 48 | 178 | 113 | -150.26368 | 23.271 | 298.15 | 0.309 | 7.491 | -2.233 |
Q.C.G.Mei.y.A | CC[C@@H](C)[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 6 | 88 | 45 | 2,467 | 1,192 | -140.52212 | 13.727 | 298.15 | 0.665 | 11.79 | -3.515 |
S.Meq.L.L.f.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 100 | 49 | 2,451 | 1,134 | -153.99425 | 66.448 | 298.15 | 0.348 | 11.895 | -3.546 |
Q.MeY.V.P.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 104 | 51 | 4,344 | 850 | -159.33663 | 19.964 | 298.15 | 0.586 | 14.5 | -4.323 |
F.I.Y.V.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 110 | 57 | 2,445 | 324 | -170.22742 | 17.265 | 298.15 | 0.384 | 13.645 | -4.068 |
Mev.MeC.V.S.W.S | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 95 | 48 | 2,015 | 524 | -148.98428 | 37.192 | 298.15 | 0.374 | 10.939 | -3.262 |
F.L.S.F.A.Mev | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 99 | 49 | 3,438 | 873 | -148.82346 | 67.228 | 298.15 | 0.258 | 12.647 | -3.771 |
Mew.C.n.G.Mel.Men | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N1C | 6 | 98 | 51 | 1,797 | 351 | -157.01788 | 68.528 | 298.15 | 0.356 | 11.255 | -3.356 |
MeG.T.Y.V.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](C)NC1=O | 6 | 90 | 44 | 3,003 | 1,028 | -138.01822 | 56.524 | 298.15 | 0.411 | 12.684 | -3.782 |
T.Y.V.Q.A.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 92 | 47 | 1,534 | 579 | -146.6763 | 65.188 | 298.15 | 0.33 | 10.304 | -3.072 |
F.Y.C.V.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 101 | 51 | 3,542 | 1,349 | -154.23997 | 15.523 | 298.15 | 0.851 | 13.493 | -4.023 |
s.L.l.V.S.V | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 92 | 42 | 5,962 | 2,441 | -135.7836 | 11.999 | 298.15 | 0.676 | 13.42 | -4.001 |
T.N.W.G.T.Q | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 90 | 49 | 148 | 74 | -152.41274 | 57.041 | 298.15 | 0.558 | 7.35 | -2.191 |
N.Men.I.W.C.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 105 | 56 | 2,147 | 1,193 | -168.74199 | 42.277 | 298.15 | 0.6 | 10.724 | -3.197 |
C.Mev.MeN.MeL.MeN.S | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 6 | 97 | 47 | 2,342 | 536 | -151.11364 | 34.181 | 298.15 | 0.503 | 12.518 | -3.732 |
L.G.S.Q.N.Mef | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 91 | 47 | 973 | 303 | -146.93383 | 37.333 | 298.15 | 0.509 | 10.281 | -3.065 |
Y.MeV.W.T.G.P | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 99 | 52 | 1,728 | 701 | -156.4727 | 12.595 | 298.15 | 0.438 | 12.697 | -3.786 |
Q.L.S.W.F.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 98 | 52 | 2,036 | 859 | -156.73151 | 9.683 | 298.15 | 0.917 | 12.473 | -3.719 |
I.P.a.MeS.MeA.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 84 | 40 | 3,819 | 683 | -128.42613 | 30.424 | 298.15 | 0.341 | 12.795 | -3.815 |
I.G.G.s.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)CNC(=O)CNC1=O | 6 | 69 | 35 | 924 | 344 | -112.59681 | 34.272 | 298.15 | 0.834 | 9.286 | -2.769 |
G.V.P.W.MeT.n | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 92 | 48 | 1,984 | 717 | -147.16351 | 19.692 | 298.15 | 0.616 | 11.836 | -3.529 |
F.G.c.A.N.C | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 73 | 40 | 680 | 365 | -123.86069 | 24.744 | 298.15 | 1.125 | 9.298 | -2.772 |
Mey.C.Men.i.MeT.S | 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)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 99 | 50 | 3,955 | 1,115 | -158.15439 | 12.469 | 298.15 | 0.264 | 13.31 | -3.968 |
C.f.S.MeW.MeW.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 112 | 60 | 2,520 | 1,237 | -176.11282 | 24.851 | 298.15 | 0.411 | 12.099 | -3.607 |
c.T.MeG.W.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 90 | 48 | 1,361 | 506 | -149.16331 | 29.325 | 298.15 | 0.77 | 11.24 | -3.351 |
I.A.G.A.W.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 91 | 48 | 1,453 | 490 | -143.91573 | 54.355 | 298.15 | 0.372 | 9.92 | -2.958 |
f.a.T.V.Q.l | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 96 | 47 | 2,494 | 629 | -146.77487 | 69.464 | 298.15 | 0.196 | 12.648 | -3.771 |
G.N.N.Y.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 6 | 84 | 47 | 505 | 391 | -148.00329 | 11.212 | 298.15 | 0.713 | 8.113 | -2.419 |
W.G.W.Y.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 117 | 67 | 1,143 | 900 | -192.50979 | 6.172 | 298.15 | 1.18 | 10.864 | -3.239 |
P.MeC.Mew.C.MeA.MeV | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](C)C(=O)N1C | 6 | 98 | 49 | 8,049 | 2,175 | -149.41956 | 16.209 | 298.15 | 0.519 | 14.29 | -4.261 |
T.Mec.S.Mec.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 88 | 42 | 2,866 | 1,149 | -135.93871 | 43.772 | 298.15 | 0.595 | 12.877 | -3.839 |
C.V.F.L.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 6 | 101 | 47 | 5,750 | 2,014 | -145.78752 | 40.088 | 298.15 | 0.431 | 14.5 | -4.323 |
Mei.V.MeG.T.F.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 101 | 47 | 6,712 | 1,342 | -146.60301 | 25.571 | 298.15 | 0.578 | 15.025 | -4.48 |
F.MeI.Y.F.I.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 6 | 124 | 60 | 11,714 | 3,361 | -179.55087 | 13.134 | 298.15 | 0.669 | 14.752 | -4.398 |
N.f.V.A.S.MeN | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 88 | 46 | 2,605 | 651 | -143.76094 | 10.373 | 298.15 | 0.604 | 13.145 | -3.919 |
W.Y.P.MeS.MeS.t | C[C@H](O)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 101 | 54 | 2,736 | 1,615 | -164.58985 | 18.186 | 298.15 | 0.638 | 11.915 | -3.553 |
N.Mes.Mes.W.Q.S | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]1CO | 6 | 94 | 51 | 816 | 350 | -159.63212 | 36.842 | 298.15 | 0.78 | 8.962 | -2.672 |
N.MeQ.V.Q.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 100 | 49 | 2,514 | 745 | -155.63317 | 0.338 | 298.15 | 0.219 | 12.041 | -3.59 |
MeL.T.S.S.F.A | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 6 | 88 | 44 | 2,200 | 713 | -138.89995 | 41.62 | 298.15 | 0.396 | 11.322 | -3.376 |
P.Mef.N.V.N.n | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 95 | 50 | 1,587 | 434 | -154.68872 | 19.446 | 298.15 | 0.789 | 12.842 | -3.829 |
MeN.C.Q.L.G.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1C | 6 | 93 | 45 | 1,695 | 383 | -143.88599 | 23.672 | 298.15 | 0.303 | 12.138 | -3.619 |
Q.Y.V.S.Y.Y | CC(C)[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)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 107 | 58 | 2,127 | 973 | -176.11143 | 22.767 | 298.15 | 0.703 | 11.653 | -3.474 |
W.F.Mec.w.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 108 | 58 | 2,826 | 743 | -168.88396 | 19.88 | 298.15 | 0.577 | 13.095 | -3.904 |
MeQ.L.S.Mes.Q.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 100 | 48 | 2,300 | 596 | -155.10785 | 84.252 | 298.15 | 0.138 | 11.995 | -3.576 |
T.N.q.MeW.MeS.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 93 | 50 | 984 | 332 | -155.5696 | 37.617 | 298.15 | 0.345 | 9.642 | -2.875 |
F.S.W.S.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 99 | 52 | 1,798 | 1,070 | -156.45439 | 21.242 | 298.15 | 0.732 | 10.288 | -3.067 |
y.MeI.W.V.Q.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 121 | 63 | 3,727 | 921 | -188.37613 | 30.767 | 298.15 | 0.406 | 15.019 | -4.478 |
MeI.Q.I.F.N.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 115 | 57 | 3,116 | 888 | -173.58006 | 62.823 | 298.15 | 0.229 | 13.554 | -4.041 |
S.A.F.S.MeN.F | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 89 | 48 | 1,271 | 357 | -146.72066 | 39.526 | 298.15 | 0.446 | 10.452 | -3.116 |
A.i.W.i.W.W | CC[C@@H](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@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 120 | 63 | 3,873 | 1,224 | -182.88269 | 43.424 | 298.15 | 0.297 | 13.516 | -4.03 |
W.s.L.Y.F.T | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 109 | 58 | 2,675 | 1,749 | -173.26743 | 38.45 | 298.15 | 0.644 | 11.427 | -3.407 |
w.Men.T.I.P.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 6 | 99 | 51 | 4,047 | 1,686 | -157.56904 | 14.233 | 298.15 | 0.583 | 12.497 | -3.726 |
N.N.Mel.MeL.MeG.Mew | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 109 | 54 | 3,704 | 839 | -166.44047 | 41.127 | 298.15 | 0.393 | 13.884 | -4.139 |
V.Y.T.S.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 98 | 49 | 2,161 | 919 | -154.91219 | 43.151 | 298.15 | 0.273 | 10.988 | -3.276 |
T.F.F.C.C.MeV | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 95 | 49 | 2,892 | 1,257 | -148.98069 | 26.337 | 298.15 | 0.705 | 12.651 | -3.772 |
G.F.Mev.F.C.Q | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 94 | 49 | 2,277 | 1,000 | -148.16538 | 12.522 | 298.15 | 0.537 | 12.742 | -3.799 |
q.L.W.Mel.a.MeY | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 116 | 58 | 3,473 | 1,166 | -175.74774 | 62.586 | 298.15 | 0.271 | 13.706 | -4.086 |
A.MeC.N.Y.MeQ.MeC | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 6 | 93 | 49 | 1,429 | 219 | -153.437 | 72.709 | 298.15 | 0.316 | 10.319 | -3.077 |
S.MeT.T.Y.l.W | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 106 | 55 | 1,942 | 1,048 | -168.77855 | 56.073 | 298.15 | 0.326 | 11.982 | -3.572 |
S.Y.MeS.T.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 6 | 95 | 47 | 2,591 | 1,187 | -149.30907 | 27.195 | 298.15 | 0.501 | 11.867 | -3.538 |
W.Q.P.G.A.W | C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 96 | 53 | 475 | 312 | -156.23803 | 17.777 | 298.15 | 0.933 | 8.738 | -2.605 |
P.MeC.I.W.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC1=O | 6 | 104 | 52 | 6,082 | 2,220 | -159.01324 | 7.024 | 298.15 | 0.752 | 14.178 | -4.227 |
T.I.Y.I.Mes.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 101 | 50 | 7,965 | 3,479 | -158.07408 | 5.54 | 298.15 | 0.763 | 15.12 | -4.508 |
Q.P.T.MeI.S.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 95 | 47 | 1,188 | 300 | -150.93393 | 33.999 | 298.15 | 0.404 | 11.308 | -3.371 |
t.MeV.W.S.MeL.C | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 101 | 50 | 3,794 | 847 | -155.32595 | 44.941 | 298.15 | 0.601 | 12.892 | -3.844 |
T.T.T.F.MeL.V | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 100 | 48 | 2,761 | 806 | -151.57509 | 53.495 | 298.15 | 0.296 | 12.398 | -3.697 |
P.N.V.Meq.T.Men | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 95 | 48 | 1,642 | 331 | -153.36789 | 87.181 | 298.15 | 0.143 | 11.385 | -3.394 |
F.Mec.F.C.L.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 101 | 52 | 3,466 | 1,006 | -157.74515 | 16.099 | 298.15 | 0.527 | 13.311 | -3.969 |
Y.Y.F.P.MeT.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 110 | 58 | 3,085 | 1,262 | -174.91991 | 16.547 | 298.15 | 0.566 | 13.726 | -4.092 |
G.G.T.V.w.MeT | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 85 | 44 | 1,111 | 235 | -136.24813 | 57.037 | 298.15 | 0.445 | 11.23 | -3.348 |
Mef.Y.l.C.n.S | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 99 | 52 | 1,893 | 609 | -159.48082 | 22.945 | 298.15 | 0.807 | 11.845 | -3.531 |
Mew.I.P.L.N.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](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 110 | 55 | 4,451 | 1,805 | -168.5953 | 65.209 | 298.15 | 0.164 | 12.298 | -3.667 |
W.T.G.P.MeA.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 6 | 86 | 46 | 1,180 | 435 | -140.83508 | 48.317 | 298.15 | 0.414 | 9.734 | -2.902 |
V.C.W.T.Q.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 103 | 55 | 1,860 | 898 | -167.22787 | 1.718 | 298.15 | 0.535 | 12.051 | -3.593 |
i.Meq.Y.Q.N.MeF | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 114 | 59 | 3,255 | 1,378 | -180.9939 | 35.437 | 298.15 | 0.404 | 11.907 | -3.55 |
C.I.T.I.F.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 102 | 48 | 5,567 | 2,115 | -149.85283 | 35.463 | 298.15 | 0.558 | 13.99 | -4.171 |
Q.C.F.L.Y.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 102 | 54 | 2,088 | 650 | -165.07964 | 6.504 | 298.15 | 0.712 | 13.663 | -4.074 |
MeG.T.Meq.P.Y.Mel | CC(C)C[C@@H]1C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 101 | 50 | 5,583 | 1,199 | -156.17001 | 24.875 | 298.15 | 0.622 | 13.571 | -4.046 |
I.S.S.Q.S.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 83 | 43 | 1,375 | 766 | -140.16693 | 14.815 | 298.15 | 0.739 | 10.636 | -3.171 |
W.G.Q.G.W.N | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 93 | 53 | 115 | 114 | -157.40896 | 27.368 | 298.15 | 0.932 | 5.699 | -1.699 |
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