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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Y.a.S.MeY.MeF | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 89 | 48 | 2,947 | 636 | -143.19893 | 22.607 | 298.15 | 0.804 | 13.114 | -3.91 |
F.n.MeC.c.Y | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@@H]1CS | 5 | 80 | 44 | 1,652 | 804 | -133.16218 | 15.389 | 298.15 | 1.097 | 12.327 | -3.675 |
S.L.P.Mef.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 39 | 2,076 | 606 | -120.98486 | 18.181 | 298.15 | 0.645 | 11.596 | -3.457 |
MeA.N.Mes.P.S | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C | 5 | 66 | 34 | 2,019 | 594 | -109.42669 | 26.245 | 298.15 | 0.887 | 10.564 | -3.15 |
a.P.C.Mei.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 5 | 71 | 34 | 2,958 | 842 | -108.45378 | 14.516 | 298.15 | 0.456 | 12.42 | -3.703 |
Y.s.G.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 38 | 835 | 529 | -119.90657 | 17.336 | 298.15 | 0.756 | 9.574 | -2.854 |
Y.Q.V.T.Y | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 89 | 47 | 1,586 | 1,024 | -144.30744 | 27.591 | 298.15 | 0.536 | 10.9 | -3.25 |
MeG.A.I.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 65 | 30 | 2,088 | 271 | -95.81483 | 38.505 | 298.15 | 0.395 | 13.158 | -3.923 |
Met.Y.V.W.Mef | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 101 | 53 | 3,572 | 974 | -156.36481 | 22.98 | 298.15 | 0.559 | 13.99 | -4.171 |
I.C.G.I.W | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 40 | 5,820 | 3,038 | -121.68686 | 12.188 | 298.15 | 0.836 | 13.355 | -3.982 |
MeS.F.Men.P.Men | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 5 | 82 | 43 | 2,309 | 632 | -133.07595 | 17.333 | 298.15 | 0.529 | 12.427 | -3.705 |
V.G.Q.MeF.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 77 | 40 | 1,560 | 613 | -123.6941 | 34.154 | 298.15 | 0.501 | 10.985 | -3.275 |
Mec.n.MeS.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 65 | 33 | 1,039 | 324 | -106.45074 | 32.311 | 298.15 | 0.383 | 10.904 | -3.251 |
F.T.Y.N.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 52 | 958 | 489 | -153.36201 | 20.851 | 298.15 | 0.607 | 10.079 | -3.005 |
a.I.Men.MeQ.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](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 83 | 41 | 2,050 | 336 | -131.13437 | 74.056 | 298.15 | 0.416 | 11.141 | -3.322 |
P.Y.A.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 39 | 1,807 | 427 | -119.09224 | 10.76 | 298.15 | 0.557 | 12.34 | -3.679 |
W.V.MeI.Q.MeQ | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 99 | 49 | 2,631 | 652 | -150.44013 | 40.183 | 298.15 | 0.251 | 12.021 | -3.584 |
Q.G.A.S.P | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 59 | 31 | 143 | 71 | -99.03156 | 76.047 | 298.15 | 0.354 | 3.914 | -1.167 |
Men.n.F.I.F | CC[C@H](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](Cc2ccccc2)NC1=O | 5 | 90 | 47 | 1,516 | 557 | -141.74936 | 29.705 | 298.15 | 0.493 | 12.158 | -3.625 |
A.N.Y.A.MeT | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 38 | 2,009 | 652 | -119.00886 | 24.618 | 298.15 | 0.415 | 11.821 | -3.524 |
A.I.N.F.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 38 | 651 | 180 | -118.09573 | 33.463 | 298.15 | 0.405 | 10.593 | -3.158 |
W.V.G.L.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 45 | 3,613 | 2,288 | -134.24248 | 22.462 | 298.15 | 0.74 | 12.762 | -3.805 |
N.T.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]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 36 | 1,109 | 457 | -117.67385 | 72.369 | 298.15 | 0.359 | 9.122 | -2.72 |
A.G.I.a.C | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC1=O | 5 | 57 | 28 | 1,960 | 719 | -89.5587 | 42.844 | 298.15 | 0.692 | 10.819 | -3.226 |
S.C.s.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 64 | 34 | 735 | 726 | -109.50922 | 18.656 | 298.15 | 1.465 | 8.246 | -2.458 |
C.T.W.q.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 45 | 632 | 437 | -138.75826 | 15.982 | 298.15 | 0.928 | 8.937 | -2.665 |
q.T.i.l.w | 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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 93 | 46 | 2,254 | 858 | -141.67844 | 47.139 | 298.15 | 0.282 | 12.149 | -3.622 |
P.MeF.Y.Q.N | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 89 | 48 | 1,505 | 859 | -144.81159 | 13.694 | 298.15 | 0.785 | 10.945 | -3.263 |
S.n.L.C.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 40 | 3,189 | 2,350 | -125.41738 | 14.749 | 298.15 | 0.934 | 12.296 | -3.666 |
MeV.q.Met.q.Mef | CC(C)[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 93 | 46 | 1,723 | 452 | -143.59814 | 52.643 | 298.15 | 0.362 | 12.108 | -3.61 |
F.W.N.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 47 | 994 | 522 | -139.99257 | 7.69 | 298.15 | 0.585 | 10.616 | -3.165 |
S.I.MeT.Y.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 87 | 42 | 3,098 | 1,519 | -132.40884 | 30.42 | 298.15 | 0.493 | 11.02 | -3.286 |
C.T.V.N.N | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 36 | 570 | 204 | -116.12131 | 38.875 | 298.15 | 0.461 | 9.469 | -2.823 |
n.MeW.t.Mev.t | CC(C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 5 | 88 | 45 | 1,920 | 767 | -139.40912 | 37.42 | 298.15 | 0.337 | 12.187 | -3.633 |
T.V.V.Y.S | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 39 | 1,385 | 251 | -122.9148 | 63.256 | 298.15 | 0.449 | 11.202 | -3.34 |
V.G.N.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 67 | 33 | 2,301 | 1,141 | -105.55204 | 24.902 | 298.15 | 0.74 | 11.616 | -3.463 |
F.Q.L.G.Met | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC1=O | 5 | 80 | 40 | 1,933 | 738 | -124.43059 | 29.703 | 298.15 | 0.349 | 11.536 | -3.439 |
W.V.p.A.q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O | 5 | 81 | 42 | 2,093 | 1,142 | -127.10468 | 22.868 | 298.15 | 0.596 | 11.472 | -3.42 |
P.A.t.Met.T | 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]([C@H](C)O)NC1=O | 5 | 69 | 34 | 764 | 63 | -110.16991 | 52.355 | 298.15 | 0.334 | 11.447 | -3.413 |
Mel.Mew.F.Y.V | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 106 | 54 | 5,536 | 1,814 | -158.6298 | 26.352 | 298.15 | 0.564 | 14.777 | -4.406 |
p.P.MeC.P.F | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CS | 5 | 76 | 39 | 1,669 | 659 | -117.25135 | 8.874 | 298.15 | 1.075 | 11.972 | -3.57 |
I.MeT.MeT.w.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 91 | 46 | 1,407 | 373 | -142.57466 | 70.358 | 298.15 | 0.246 | 11.303 | -3.37 |
I.T.G.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 37 | 1,103 | 308 | -115.66768 | 47.3 | 298.15 | 0.378 | 11.736 | -3.499 |
l.P.F.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 89 | 43 | 3,535 | 1,727 | -132.02705 | 33.443 | 298.15 | 0.457 | 12.554 | -3.743 |
N.V.T.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 35 | 2,667 | 916 | -112.71059 | 42.001 | 298.15 | 0.38 | 12.102 | -3.608 |
V.N.Y.S.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 44 | 595 | 160 | -133.89711 | 22.329 | 298.15 | 0.625 | 10.004 | -2.983 |
T.I.G.MeL.l | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O | 5 | 81 | 36 | 4,566 | 1,774 | -115.71222 | 36.065 | 298.15 | 0.408 | 13.726 | -4.092 |
L.A.G.N.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 60 | 30 | 1,483 | 453 | -95.97468 | 38.181 | 298.15 | 0.459 | 11.523 | -3.436 |
T.V.L.N.A | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 35 | 2,854 | 943 | -112.71132 | 22.287 | 298.15 | 0.666 | 11.966 | -3.568 |
y.S.F.T.y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 48 | 2,632 | 1,763 | -144.0967 | 3.474 | 298.15 | 1.172 | 12.785 | -3.812 |
N.Y.L.I.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 93 | 46 | 5,450 | 2,466 | -143.60441 | 16.031 | 298.15 | 0.456 | 12.725 | -3.794 |
MeI.MeI.I.T.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 94 | 41 | 6,943 | 1,121 | -132.43541 | 29.987 | 298.15 | 0.447 | 14.881 | -4.437 |
S.Q.P.Y.F | NC(=O)CC[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 | 83 | 45 | 856 | 542 | -136.05076 | 13.277 | 298.15 | 0.889 | 9.742 | -2.905 |
C.V.C.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 71 | 34 | 1,862 | 916 | -109.53939 | 36.343 | 298.15 | 0.416 | 11.471 | -3.42 |
t.P.L.MeL.Mew | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 96 | 46 | 5,708 | 1,314 | -140.50264 | 26.889 | 298.15 | 0.476 | 13.994 | -4.172 |
A.MeV.V.F.Y | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 43 | 4,967 | 1,417 | -129.66772 | 16.429 | 298.15 | 0.627 | 14.153 | -4.22 |
MeF.MeQ.L.MeF.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 92 | 46 | 5,017 | 1,944 | -138.41234 | 43.816 | 298.15 | 0.553 | 13.027 | -3.884 |
P.S.N.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 36 | 605 | 191 | -113.85991 | 32.483 | 298.15 | 0.609 | 8.641 | -2.576 |
S.S.I.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 40 | 2,621 | 1,262 | -126.0707 | 43.942 | 298.15 | 0.43 | 11.748 | -3.503 |
y.q.G.C.Mes | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 5 | 70 | 38 | 1,153 | 766 | -119.08237 | 19.276 | 298.15 | 0.981 | 10.117 | -3.016 |
Mes.Q.W.Mes.p | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H]1CO | 5 | 83 | 44 | 2,166 | 1,414 | -135.21526 | 25.878 | 298.15 | 0.931 | 10.168 | -3.032 |
Q.Q.G.T.MeC | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 5 | 69 | 36 | 574 | 265 | -116.12254 | 52.775 | 298.15 | 0.737 | 8.106 | -2.417 |
P.MeS.Mec.A.Met | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 69 | 34 | 2,214 | 252 | -109.35027 | 33.875 | 298.15 | 0.341 | 12.831 | -3.826 |
I.F.T.MeG.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 70 | 35 | 2,007 | 634 | -108.43162 | 21.363 | 298.15 | 0.408 | 12.073 | -3.6 |
A.F.MeL.C.P | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 77 | 38 | 3,478 | 1,101 | -116.10251 | 11.686 | 298.15 | 0.79 | 13.528 | -4.033 |
I.Q.G.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 66 | 32 | 1,126 | 270 | -102.30654 | 61.548 | 298.15 | 0.375 | 10.743 | -3.203 |
C.F.Q.p.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 83 | 45 | 936 | 720 | -135.23675 | 19.662 | 298.15 | 0.8 | 8.668 | -2.584 |
I.A.Mev.C.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 5 | 73 | 34 | 1,448 | 129 | -107.55132 | 58.513 | 298.15 | 0.28 | 10.85 | -3.235 |
MeQ.P.Mes.MeF.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1CO | 5 | 85 | 43 | 1,787 | 283 | -131.89603 | 46.075 | 298.15 | 0.632 | 11.034 | -3.29 |
MeF.MeF.L.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 105 | 52 | 6,232 | 1,652 | -154.05474 | 24.688 | 298.15 | 0.439 | 15.349 | -4.576 |
W.I.P.Q.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 88 | 45 | 1,349 | 651 | -137.50196 | 26.74 | 298.15 | 0.519 | 10.905 | -3.251 |
N.W.i.N.I | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 46 | 2,342 | 717 | -140.93586 | 20.093 | 298.15 | 0.442 | 13.4 | -3.995 |
I.G.V.MeC.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 76 | 37 | 3,384 | 1,083 | -113.94912 | 31.052 | 298.15 | 0.547 | 13.001 | -3.876 |
F.N.L.MeL.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 89 | 44 | 4,654 | 2,010 | -136.3606 | 30.942 | 298.15 | 0.597 | 12.39 | -3.694 |
T.I.V.P.V | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 36 | 1,844 | 211 | -114.7108 | 52.998 | 298.15 | 0.214 | 12.019 | -3.584 |
G.A.A.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 67 | 34 | 2,568 | 796 | -105.27624 | 7.426 | 298.15 | 0.669 | 13.016 | -3.881 |
I.C.W.N.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 82 | 44 | 2,624 | 1,871 | -134.6812 | 13.107 | 298.15 | 1.035 | 11.868 | -3.539 |
MeF.C.V.G.Mev | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)CNC1=O | 5 | 76 | 37 | 2,778 | 387 | -113.9467 | 15.507 | 298.15 | 0.439 | 13.718 | -4.09 |
A.W.C.MeC.MeQ | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 42 | 2,203 | 942 | -128.2675 | 35.399 | 298.15 | 0.715 | 10.85 | -3.235 |
Y.S.N.t.MeC | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 5 | 74 | 40 | 1,856 | 1,150 | -126.3173 | 11.324 | 298.15 | 0.959 | 11.101 | -3.31 |
N.P.W.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 47 | 87 | 87 | -143.2613 | 22.12 | 298.15 | 0.763 | 5.554 | -1.656 |
MeW.C.C.F.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 86 | 47 | 4,091 | 2,854 | -139.98715 | 4.984 | 298.15 | 0.974 | 12.776 | -3.809 |
W.c.L.Q.F | 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](CCC(N)=O)NC1=O | 5 | 91 | 48 | 2,121 | 1,077 | -143.07748 | 13.055 | 298.15 | 0.681 | 12.068 | -3.598 |
L.f.W.N.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 101 | 55 | 2,714 | 1,128 | -159.29746 | 14.422 | 298.15 | 0.785 | 12.216 | -3.642 |
T.I.G.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 41 | 3,773 | 1,975 | -125.67307 | 15.448 | 298.15 | 0.651 | 12.834 | -3.827 |
I.a.MeS.A.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](C)NC1=O | 5 | 70 | 34 | 1,907 | 451 | -109.54217 | 51.614 | 298.15 | 0.273 | 10.637 | -3.171 |
Mev.T.MeI.C.G | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 73 | 34 | 4,519 | 986 | -109.45629 | 66.66 | 298.15 | 0.445 | 12.52 | -3.733 |
P.G.F.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 40 | 1,052 | 268 | -118.24583 | 23.334 | 298.15 | 0.474 | 11.16 | -3.327 |
V.Y.V.Q.S | CC(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](CCC(N)=O)NC1=O | 5 | 81 | 41 | 1,351 | 346 | -128.51071 | 38.931 | 298.15 | 0.489 | 11.802 | -3.519 |
f.I.t.V.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 89 | 44 | 5,320 | 2,542 | -132.82619 | 28.041 | 298.15 | 0.723 | 13.236 | -3.946 |
Met.c.W.A.MeA | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 75 | 39 | 3,892 | 1,217 | -119.42186 | 17.701 | 298.15 | 0.528 | 14.166 | -4.224 |
Q.F.S.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 41 | 450 | 188 | -127.76183 | 36.384 | 298.15 | 0.363 | 8.466 | -2.524 |
C.L.Mev.Mev.L | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 87 | 38 | 5,318 | 1,092 | -121.22444 | 25.351 | 298.15 | 0.419 | 15.243 | -4.545 |
S.A.A.I.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 72 | 33 | 4,942 | 1,453 | -106.21058 | 23.237 | 298.15 | 0.471 | 13.174 | -3.928 |
I.G.MeY.A.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 5 | 84 | 44 | 2,917 | 1,163 | -131.07501 | 23.195 | 298.15 | 0.581 | 12.125 | -3.615 |
Mes.Mey.MeV.q.MeV | CC(C)[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 93 | 45 | 5,079 | 1,538 | -141.16709 | 47.73 | 298.15 | 0.378 | 13.463 | -4.014 |
F.V.MeA.P.p | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C1=O | 5 | 77 | 38 | 2,422 | 461 | -115.01259 | 26.067 | 298.15 | 0.593 | 12.663 | -3.775 |
T.L.I.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 41 | 3,919 | 2,054 | -126.42435 | 23.522 | 298.15 | 0.716 | 13.159 | -3.923 |
MeG.C.L.Mel.S | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 73 | 34 | 4,784 | 2,270 | -109.45609 | 23.628 | 298.15 | 0.509 | 13.416 | -4 |
S.C.P.Y.S | O=C1N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 5 | 68 | 37 | 1,204 | 1,021 | -115.63824 | 11.449 | 298.15 | 1.246 | 9.858 | -2.939 |
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