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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
S.i.L.Mef.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 89 | 43 | 5,286 | 1,653 | -133.93299 | 42.847 | 298.15 | 0.54 | 12.06 | -3.596 |
G.l.T.MeA.f | CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 36 | 3,501 | 790 | -111.60156 | 27.829 | 298.15 | 0.53 | 14.254 | -4.25 |
C.C.G.c.p | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CS)N1 | 5 | 54 | 29 | 794 | 765 | -91.8718 | 13.679 | 298.15 | 1.439 | 8.775 | -2.616 |
G.A.T.G.Mec | C[C@@H]1NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 52 | 27 | 1,339 | 379 | -87.28821 | 30.577 | 298.15 | 0.467 | 9.864 | -2.941 |
P.C.L.MeG.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O | 5 | 78 | 40 | 3,757 | 1,941 | -120.67937 | 10.143 | 298.15 | 1.053 | 13.01 | -3.879 |
T.W.I.Mec.W | 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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 95 | 50 | 2,475 | 1,505 | -148.38922 | 29.163 | 298.15 | 0.63 | 11.934 | -3.558 |
MeG.Men.MeI.N.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)CC(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 74 | 37 | 2,146 | 516 | -118.385 | 39.528 | 298.15 | 0.52 | 11.75 | -3.503 |
G.q.l.V.W | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 42 | 2,430 | 1,082 | -128.10774 | 45.814 | 298.15 | 0.519 | 12.018 | -3.583 |
A.W.G.P.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 72 | 39 | 275 | 164 | -117.60219 | 20.149 | 298.15 | 0.953 | 8.56 | -2.552 |
L.MeT.N.N.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 88 | 45 | 3,581 | 1,261 | -141.34086 | 29.278 | 298.15 | 0.54 | 12.182 | -3.632 |
C.G.MeN.P.N | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CC(N)=O | 5 | 63 | 34 | 244 | 160 | -107.86971 | 32.868 | 298.15 | 0.52 | 6.137 | -1.83 |
G.V.F.MeW.S | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 43 | 2,121 | 999 | -127.89372 | 20.14 | 298.15 | 0.418 | 11.804 | -3.519 |
F.F.V.N.y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 91 | 49 | 3,316 | 1,752 | -144.71996 | 10.204 | 298.15 | 0.791 | 12.922 | -3.853 |
I.V.Q.S.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 37 | 2,593 | 941 | -119.93983 | 29.393 | 298.15 | 0.521 | 11.298 | -3.369 |
N.T.A.C.N | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 63 | 34 | 185 | 81 | -109.78688 | 72.702 | 298.15 | 0.418 | 6.4 | -1.908 |
C.Mew.I.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 5 | 83 | 41 | 4,027 | 2,357 | -124.85507 | 7.103 | 298.15 | 0.768 | 13.207 | -3.938 |
C.T.Y.W.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 48 | 1,361 | 901 | -144.88955 | 31.269 | 298.15 | 1.111 | 9.59 | -2.859 |
MeG.C.c.C.f | CN1CC(=O)N[C@@H](CS)C(=O)N[C@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C1=O | 5 | 63 | 34 | 2,338 | 1,421 | -104.60799 | 7.327 | 298.15 | 1.394 | 12.048 | -3.592 |
P.S.Mel.N.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C | 5 | 83 | 39 | 7,334 | 3,345 | -124.36395 | 24.619 | 298.15 | 0.746 | 14.562 | -4.342 |
A.I.A.S.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 57 | 28 | 1,734 | 450 | -90.37317 | 24.381 | 298.15 | 0.497 | 10.937 | -3.261 |
S.I.W.F.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 2,772 | 1,616 | -137.47545 | 13.32 | 298.15 | 0.744 | 13.111 | -3.909 |
V.L.C.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 81 | 36 | 7,897 | 3,221 | -114.89444 | 28.913 | 298.15 | 1.043 | 13.818 | -4.12 |
Q.F.P.C.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 39 | 899 | 696 | -120.33243 | 39.258 | 298.15 | 1.182 | 7.197 | -2.146 |
Q.MeY.N.Mey.W | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 103 | 57 | 2,072 | 1,143 | -169.36902 | 38.102 | 298.15 | 0.416 | 9.856 | -2.939 |
Y.L.A.N.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 75 | 39 | 2,714 | 1,359 | -122.17046 | 15.213 | 298.15 | 0.809 | 12.658 | -3.774 |
Q.N.Y.V.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 45 | 1,108 | 477 | -140.60291 | 16.545 | 298.15 | 0.503 | 10.355 | -3.087 |
I.L.S.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 82 | 37 | 2,915 | 816 | -119.77876 | 76.596 | 298.15 | 0.182 | 12.956 | -3.863 |
G.N.s.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 62 | 32 | 1,013 | 514 | -104.09989 | 23.248 | 298.15 | 0.646 | 9.428 | -2.811 |
W.L.s.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 44 | 2,853 | 1,516 | -135.33708 | 57.956 | 298.15 | 0.389 | 11.115 | -3.314 |
p.S.W.G.p | O=C1NCC(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 70 | 38 | 368 | 366 | -114.15532 | 16.767 | 298.15 | 0.926 | 6.653 | -1.983 |
I.L.P.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 73 | 34 | 2,008 | 495 | -108.3683 | 17.638 | 298.15 | 0.499 | 12.839 | -3.828 |
L.C.MeS.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 43 | 3,511 | 1,741 | -132.08717 | 9.847 | 298.15 | 0.417 | 12.31 | -3.67 |
N.I.N.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 46 | 2,513 | 744 | -140.93533 | 33.288 | 298.15 | 0.708 | 13.283 | -3.96 |
P.P.p.MeI.G | CC[C@H](C)[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 71 | 34 | 1,157 | 160 | -105.44651 | 10.142 | 298.15 | 0.351 | 11.219 | -3.345 |
Q.N.S.L.n | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 75 | 39 | 360 | 111 | -125.70744 | 17.716 | 298.15 | 0.395 | 9.128 | -2.721 |
MeA.V.f.q.Mec | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 80 | 40 | 1,722 | 247 | -123.61764 | 41.359 | 298.15 | 0.315 | 12.635 | -3.767 |
V.s.a.L.q | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 73 | 35 | 1,820 | 702 | -112.71345 | 58.933 | 298.15 | 0.387 | 10.641 | -3.173 |
F.A.MeQ.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 41 | 3,597 | 879 | -125.68312 | 21.371 | 298.15 | 0.434 | 12.539 | -3.739 |
I.i.MeT.G.F | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 82 | 39 | 3,781 | 1,373 | -121.09821 | 24.89 | 298.15 | 0.483 | 12.82 | -3.822 |
A.a.S.T.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC1=O | 5 | 59 | 30 | 479 | 123 | -96.60201 | 38.68 | 298.15 | 0.335 | 9.057 | -2.7 |
i.MeL.Y.S.T | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 87 | 42 | 3,331 | 1,407 | -132.40974 | 39.314 | 298.15 | 0.529 | 12.15 | -3.623 |
T.Q.Y.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 43 | 2,283 | 1,173 | -133.83325 | 21.954 | 298.15 | 0.509 | 11.717 | -3.493 |
Y.C.MeT.G.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C | 5 | 73 | 38 | 2,837 | 1,138 | -119.82196 | 35.733 | 298.15 | 0.797 | 11.879 | -3.542 |
F.N.S.L.Mew | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 91 | 48 | 2,019 | 1,031 | -143.89288 | 43.917 | 298.15 | 0.855 | 11.046 | -3.293 |
G.A.A.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 65 | 30 | 2,807 | 678 | -95.81105 | 9.675 | 298.15 | 0.622 | 13.776 | -4.107 |
V.T.MeQ.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 39 | 1,176 | 148 | -126.2826 | 68.873 | 298.15 | 0.222 | 12.069 | -3.598 |
T.MeW.MeC.C.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 80 | 42 | 2,292 | 958 | -127.99337 | 28.311 | 298.15 | 0.666 | 11.21 | -3.342 |
MeS.T.T.Y.G | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 37 | 1,812 | 768 | -117.47307 | 29.951 | 298.15 | 0.604 | 11.792 | -3.516 |
S.G.y.N.C | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 64 | 36 | 349 | 267 | -112.75003 | 15.708 | 298.15 | 0.59 | 7.031 | -2.096 |
f.l.V.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 84 | 39 | 7,028 | 2,818 | -120.20575 | 23.987 | 298.15 | 0.752 | 13.074 | -3.898 |
Y.t.T.L.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 75 | 38 | 4,024 | 2,049 | -119.7458 | 1.569 | 298.15 | 1.533 | 13.393 | -3.993 |
T.Y.L.F.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 44 | 1,807 | 659 | -134.63404 | 20.105 | 298.15 | 0.457 | 11.471 | -3.42 |
W.G.P.A.Q | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 39 | 1,433 | 1,047 | -117.5962 | 10.858 | 298.15 | 1.098 | 10.275 | -3.064 |
q.N.Mew.W.MeG | CN1CC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | 5 | 92 | 51 | 1,473 | 694 | -150.9044 | 16.395 | 298.15 | 0.853 | 10.818 | -3.225 |
S.T.N.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 78 | 39 | 800 | 159 | -126.44211 | 59.199 | 298.15 | 0.244 | 9.784 | -2.917 |
P.T.C.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 69 | 34 | 1,184 | 531 | -109.34867 | 24.537 | 298.15 | 0.668 | 10.408 | -3.103 |
I.A.I.f.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 82 | 39 | 3,812 | 1,562 | -121.10333 | 50.474 | 298.15 | 0.465 | 12.139 | -3.619 |
W.C.A.c.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC1=O | 5 | 66 | 36 | 2,624 | 1,412 | -109.1036 | 10.056 | 298.15 | 1.001 | 12.282 | -3.662 |
C.I.Q.T.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 44 | 1,466 | 643 | -135.4255 | 33.159 | 298.15 | 0.643 | 10.656 | -3.177 |
N.N.Meq.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 91 | 48 | 1,186 | 383 | -147.43912 | 22.219 | 298.15 | 0.579 | 11.475 | -3.421 |
T.p.MeS.p.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 70 | 36 | 2,237 | 1,099 | -114.75299 | 19.775 | 298.15 | 0.979 | 10.865 | -3.24 |
C.A.Y.s.MeS | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 67 | 36 | 2,038 | 999 | -113.48547 | 9.504 | 298.15 | 0.805 | 11.736 | -3.499 |
Y.N.G.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 38 | 833 | 277 | -119.00994 | 22.354 | 298.15 | 0.37 | 10.832 | -3.23 |
S.C.W.p.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 41 | 2,789 | 1,875 | -124.74689 | 16.067 | 298.15 | 1.089 | 11.411 | -3.402 |
Mey.N.G.C.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 80 | 45 | 2,380 | 1,782 | -134.48271 | 9.321 | 298.15 | 1.129 | 11.251 | -3.355 |
p.W.N.W.p | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 50 | 1,474 | 1,465 | -145.55371 | 4.372 | 298.15 | 1.278 | 10.502 | -3.131 |
I.Y.Q.S.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 40 | 1,988 | 976 | -125.33962 | 24.391 | 298.15 | 0.567 | 11.095 | -3.308 |
Mew.G.c.c.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 67 | 37 | 1,232 | 995 | -112.34642 | 10.1 | 298.15 | 0.756 | 9.271 | -2.764 |
Y.Y.C.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 89 | 47 | 2,753 | 1,964 | -143.48665 | 4.702 | 298.15 | 0.541 | 12.462 | -3.715 |
t.L.s.F.S | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 5 | 75 | 38 | 2,389 | 1,345 | -119.73122 | 25.251 | 298.15 | 0.566 | 11.746 | -3.502 |
A.Y.C.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 82 | 43 | 3,479 | 2,258 | -130.65502 | 5.995 | 298.15 | 0.756 | 13.504 | -4.026 |
i.f.i.G.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 81 | 38 | 4,133 | 1,559 | -117.03299 | 34.564 | 298.15 | 0.602 | 13.17 | -3.927 |
A.C.S.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 65 | 32 | 3,151 | 1,566 | -104.02186 | 5.817 | 298.15 | 0.592 | 13.012 | -3.88 |
Meq.V.Y.W.P | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 50 | 1,115 | 434 | -149.23591 | 51.413 | 298.15 | 0.281 | 9.537 | -2.843 |
MeT.S.Q.P.S | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C | 5 | 70 | 36 | 536 | 208 | -116.6588 | 35.841 | 298.15 | 0.436 | 7.865 | -2.345 |
Mec.MeW.V.N.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 91 | 48 | 2,570 | 1,074 | -143.07304 | 34.172 | 298.15 | 0.669 | 12.293 | -3.665 |
P.W.G.V.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 72 | 38 | 1,808 | 1,059 | -114.34655 | 22.787 | 298.15 | 1.036 | 10.774 | -3.212 |
T.Y.Q.T.W | C[C@@H](O)[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](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 49 | 1,397 | 723 | -148.87648 | 21.703 | 298.15 | 0.693 | 11.098 | -3.309 |
G.G.T.Y.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 56 | 31 | 696 | 396 | -96.67155 | 9.734 | 298.15 | 0.624 | 9.473 | -2.825 |
Mew.W.P.N.MeG | CN1CC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C1=O | 5 | 89 | 49 | 769 | 327 | -143.39105 | 16.249 | 298.15 | 0.487 | 9.606 | -2.864 |
s.MeT.MeC.Q.Y | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N1C | 5 | 80 | 42 | 2,267 | 1,266 | -132.64791 | 11.308 | 298.15 | 0.539 | 12.179 | -3.631 |
P.C.I.L.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 38 | 2,971 | 1,750 | -120.38075 | 24.038 | 298.15 | 0.614 | 12.578 | -3.75 |
C.t.L.N.Y | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 41 | 2,031 | 1,411 | -128.58847 | 27.298 | 298.15 | 0.722 | 11.616 | -3.463 |
W.f.q.Mel.G | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 90 | 47 | 1,499 | 425 | -139.83117 | 65.679 | 298.15 | 0.554 | 10.614 | -3.165 |
w.A.A.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 77 | 40 | 2,074 | 1,159 | -121.77783 | 80.181 | 298.15 | 0.372 | 9.975 | -2.974 |
Y.Mec.P.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 39 | 2,616 | 1,745 | -121.16053 | 10.896 | 298.15 | 0.886 | 11.735 | -3.499 |
L.N.I.S.C | 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](CO)NC1=O | 5 | 74 | 36 | 1,901 | 423 | -115.9525 | 47.117 | 298.15 | 0.481 | 11.733 | -3.498 |
V.T.L.P.Q | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 38 | 3,082 | 1,057 | -121.20004 | 31.076 | 298.15 | 0.536 | 12.372 | -3.689 |
Q.t.MeQ.q.Mev | 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)[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 87 | 43 | 1,607 | 246 | -138.37633 | 63.187 | 298.15 | 0.261 | 11.44 | -3.411 |
L.T.A.N.MeC | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 71 | 35 | 4,338 | 1,374 | -112.78981 | 19.078 | 298.15 | 0.849 | 13.736 | -4.095 |
P.G.A.G.A | C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC1=O | 5 | 48 | 25 | 75 | 14 | -78.96767 | 77.394 | 298.15 | 0.339 | 6.011 | -1.792 |
Mes.C.N.C.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 67 | 35 | 610 | 222 | -113.76657 | 81.718 | 298.15 | 0.397 | 7.356 | -2.193 |
F.I.Y.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 43 | 2,027 | 987 | -130.64224 | 33.961 | 298.15 | 0.855 | 11.02 | -3.286 |
G.C.P.N.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 60 | 32 | 50 | 50 | -100.36412 | 57.671 | 298.15 | 0.568 | 2.999 | -0.894 |
G.F.G.F.C | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N1 | 5 | 65 | 36 | 1,362 | 926 | -106.66386 | 7.108 | 298.15 | 1.015 | 11.408 | -3.401 |
Q.V.y.Men.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 41 | 2,642 | 1,059 | -127.77248 | 0.95 | 298.15 | 0.779 | 11.863 | -3.537 |
y.l.G.V.f | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 83 | 42 | 4,352 | 2,165 | -126.49937 | 7.568 | 298.15 | 0.634 | 13.936 | -4.155 |
G.W.T.N.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 45 | 1,216 | 793 | -135.30614 | 21.973 | 298.15 | 0.805 | 9.268 | -2.763 |
A.Q.S.Mev.S | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 68 | 34 | 770 | 174 | -110.44269 | 38.655 | 298.15 | 0.131 | 10.139 | -3.023 |
MeS.n.Met.Q.P | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 76 | 39 | 1,307 | 376 | -125.42545 | 39.886 | 298.15 | 0.598 | 10.22 | -3.047 |
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