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.W.MeL.Y.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 111 | 56 | 7,553 | 4,273 | -170.22713 | 8.472 | 298.15 | 0.94 | 14.995 | -4.471 |
N.G.P.V.G.G | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O | 6 | 65 | 34 | 219 | 72 | -107.80071 | 39.026 | 298.15 | 0.283 | 7.181 | -2.141 |
Q.G.N.F.Y.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 101 | 53 | 1,622 | 424 | -161.82852 | 19.279 | 298.15 | 0.539 | 12.448 | -3.711 |
Mec.MeF.C.MeC.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 90 | 46 | 2,522 | 1,083 | -144.57552 | 37.321 | 298.15 | 0.479 | 11.997 | -3.577 |
Met.MeQ.w.y.L.P | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 115 | 59 | 2,465 | 1,057 | -178.80155 | 31.156 | 298.15 | 0.526 | 11.451 | -3.414 |
S.V.I.n.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 94 | 47 | 2,749 | 760 | -147.66632 | 7.217 | 298.15 | 0.706 | 13.432 | -4.005 |
W.L.Q.N.S.L | 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(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 104 | 53 | 3,088 | 971 | -164.17468 | 13.887 | 298.15 | 0.484 | 14.09 | -4.201 |
A.MeV.Mev.I.MeW.W | CC[C@H](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](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 118 | 58 | 6,264 | 1,601 | -172.91277 | 35.536 | 298.15 | 0.386 | 13.656 | -4.072 |
I.V.I.N.A.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O | 6 | 85 | 40 | 3,053 | 358 | -127.81346 | 64.405 | 298.15 | 0.357 | 11.443 | -3.412 |
T.G.F.F.I.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C1=O | 6 | 94 | 48 | 2,437 | 1,041 | -145.73584 | 35.446 | 298.15 | 0.467 | 11.972 | -3.569 |
T.c.Y.Y.S.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 6 | 95 | 52 | 842 | 429 | -161.29217 | 43.803 | 298.15 | 0.58 | 7.948 | -2.37 |
W.V.Mec.MeY.C.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C1=O | 6 | 106 | 56 | 2,944 | 1,229 | -169.56846 | 21.48 | 298.15 | 0.836 | 12.594 | -3.755 |
w.A.Mey.L.Y.S | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 109 | 58 | 2,574 | 1,356 | -173.27851 | 41.724 | 298.15 | 0.446 | 12.39 | -3.694 |
P.MeY.Q.A.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 105 | 54 | 3,159 | 1,569 | -164.73348 | 17.339 | 298.15 | 0.518 | 12.902 | -3.847 |
W.F.V.I.Y.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 114 | 59 | 4,695 | 1,675 | -175.53787 | 13.162 | 298.15 | 0.645 | 14.065 | -4.194 |
N.V.MeA.G.i.Mel | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 6 | 91 | 42 | 5,386 | 1,240 | -134.14034 | 15.494 | 298.15 | 0.605 | 13.147 | -3.92 |
V.N.q.N.MeY.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 107 | 54 | 2,468 | 402 | -169.27539 | 82.607 | 298.15 | 0.113 | 12.805 | -3.818 |
MeT.W.w.w.Q.w | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 130 | 73 | 1,688 | 517 | -209.74446 | 10.296 | 298.15 | 0.905 | 11.914 | -3.552 |
L.P.Mev.P.l.n | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 99 | 46 | 2,962 | 874 | -144.80018 | 74.534 | 298.15 | 0.157 | 13.314 | -3.97 |
c.P.A.MeC.MeC.N | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C1=O | 6 | 77 | 40 | 3,145 | 1,368 | -127.04261 | 13.58 | 298.15 | 0.909 | 12.64 | -3.769 |
W.C.W.V.T.Met | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)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)NC1=O | 6 | 106 | 56 | 3,464 | 1,407 | -168.45968 | 18.234 | 298.15 | 0.752 | 12.579 | -3.751 |
W.G.Y.W.Y.C | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 6 | 108 | 62 | 794 | 538 | -179.26114 | 23.742 | 298.15 | 0.801 | 8.292 | -2.472 |
G.P.F.P.Q.w | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 96 | 52 | 1,165 | 919 | -153.8154 | 6.744 | 298.15 | 1.104 | 10.436 | -3.111 |
Q.Q.A.W.V.MeV | CC(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](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 103 | 52 | 2,093 | 499 | -160.11067 | 76.823 | 298.15 | 0.081 | 12.755 | -3.803 |
F.a.S.I.W.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 100 | 51 | 2,589 | 685 | -153.40348 | 77.878 | 298.15 | 0.283 | 12.192 | -3.635 |
P.F.i.i.F.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 6 | 113 | 57 | 4,059 | 1,751 | -169.05268 | 31.777 | 298.15 | 0.525 | 13.079 | -3.9 |
N.V.G.C.A.Q | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 75 | 39 | 831 | 353 | -124.89125 | 31.933 | 298.15 | 0.435 | 10.271 | -3.062 |
L.F.V.V.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 107 | 50 | 6,036 | 343 | -155.37848 | 35.203 | 298.15 | 0.723 | 15.227 | -4.54 |
L.I.I.Mes.I.t | 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]([C@@H](C)CC)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 104 | 46 | 11,181 | 4,482 | -148.4471 | 20.278 | 298.15 | 0.816 | 13.892 | -4.142 |
F.I.C.Q.N.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 95 | 49 | 1,553 | 797 | -151.43976 | 34.359 | 298.15 | 0.8 | 9.899 | -2.951 |
Q.Met.MeG.C.N.N | C[C@H](O)[C@@H]1C(=O)N(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 83 | 44 | 744 | 234 | -141.7809 | 71.064 | 298.15 | 0.463 | 8.776 | -2.617 |
N.F.L.W.P.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 98 | 52 | 2,112 | 1,004 | -154.8238 | 20.073 | 298.15 | 0.809 | 11.641 | -3.471 |
V.N.I.N.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 96 | 47 | 2,100 | 525 | -150.30911 | 59.315 | 298.15 | 0.259 | 12.806 | -3.818 |
T.Y.T.Y.MeF.MeW | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 120 | 65 | 2,263 | 967 | -192.23709 | 30.1 | 298.15 | 0.615 | 12.855 | -3.833 |
S.Mew.N.N.I.P | 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)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 6 | 99 | 52 | 2,297 | 798 | -159.9916 | 25.838 | 298.15 | 0.749 | 11.427 | -3.407 |
Q.G.Mew.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](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 95 | 49 | 1,888 | 783 | -152.23853 | 38.498 | 298.15 | 0.462 | 11.399 | -3.399 |
Q.A.P.Q.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 91 | 46 | 2,294 | 936 | -146.12872 | 16.422 | 298.15 | 0.635 | 12.265 | -3.657 |
V.Met.MeC.MeN.N.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 95 | 48 | 2,307 | 325 | -154.44964 | 80.011 | 298.15 | 0.311 | 11.123 | -3.316 |
y.G.A.N.Mel.S | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 85 | 44 | 1,128 | 411 | -138.17795 | 30.011 | 298.15 | 0.437 | 11.88 | -3.542 |
T.A.T.Y.A.F | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 89 | 47 | 1,281 | 556 | -144.3026 | 26.801 | 298.15 | 0.638 | 11.146 | -3.323 |
Men.Mel.Mev.C.S.Q | CC(C)C[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 6 | 97 | 47 | 4,856 | 1,526 | -151.11211 | 34.582 | 298.15 | 0.776 | 12.395 | -3.696 |
MeS.W.V.L.i.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 113 | 56 | 3,439 | 1,457 | -170.14866 | 29.503 | 298.15 | 0.477 | 13.831 | -4.124 |
MeW.N.Y.Mev.T.N | 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](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 109 | 58 | 2,827 | 468 | -176.80876 | 49.426 | 298.15 | 0.401 | 12.142 | -3.62 |
N.c.L.T.P.G | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 79 | 40 | 1,158 | 480 | -127.79005 | 23.036 | 298.15 | 0.479 | 10.569 | -3.151 |
T.A.n.s.n.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 77 | 41 | 478 | 133 | -133.84829 | 75.718 | 298.15 | 0.392 | 8.004 | -2.386 |
MeN.S.C.W.S.G | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O | 6 | 81 | 45 | 1,135 | 739 | -139.64787 | 9.745 | 298.15 | 0.919 | 9.889 | -2.949 |
C.Q.T.G.Q.W | C[C@@H](O)[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](CCC(N)=O)NC(=O)CNC1=O | 6 | 90 | 49 | 512 | 280 | -151.59278 | 17.584 | 298.15 | 0.904 | 8.664 | -2.583 |
P.N.C.MeF.C.Q | CN1C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccccc1 | 6 | 90 | 48 | 1,466 | 777 | -148.35053 | 21.168 | 298.15 | 1.138 | 10.458 | -3.118 |
L.L.G.A.P.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC1=O | 6 | 83 | 39 | 3,349 | 941 | -124.37346 | 29.652 | 298.15 | 0.665 | 13.898 | -4.144 |
P.N.MeV.MeV.Q.F | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 103 | 51 | 2,120 | 304 | -157.68648 | 60.589 | 298.15 | 0.222 | 12.989 | -3.873 |
s.Q.MeG.s.C.W | CN1CC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C1=O | 6 | 84 | 46 | 494 | 299 | -142.81787 | 17.577 | 298.15 | 0.777 | 8.242 | -2.457 |
N.Q.S.P.Meq.Q | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 6 | 93 | 49 | 384 | 232 | -156.69626 | 27.904 | 298.15 | 0.71 | 7.097 | -2.116 |
MeF.i.MeT.P.C.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 105 | 53 | 3,521 | 1,154 | -161.47271 | 21.576 | 298.15 | 0.792 | 13.726 | -4.092 |
L.S.F.V.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 99 | 48 | 2,742 | 576 | -149.93553 | 74.529 | 298.15 | 0.156 | 13.108 | -3.908 |
Y.Q.S.L.Q.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 107 | 53 | 2,835 | 796 | -166.84056 | 42.242 | 298.15 | 0.325 | 13.572 | -4.047 |
MeG.I.Mel.F.V.C | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 6 | 98 | 46 | 4,440 | 1,266 | -142.61763 | 42.506 | 298.15 | 0.342 | 13.404 | -3.996 |
Q.Q.n.I.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 101 | 53 | 1,691 | 580 | -165.36417 | 22.51 | 298.15 | 0.698 | 11.043 | -3.292 |
Mev.A.P.W.T.P | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 95 | 48 | 1,346 | 328 | -145.99717 | 78.216 | 298.15 | 0.255 | 10.657 | -3.177 |
Y.N.c.Met.c.Met | C[C@H](O)[C@@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N1C | 6 | 91 | 48 | 1,904 | 807 | -151.90166 | 49.744 | 298.15 | 0.476 | 10.256 | -3.058 |
W.A.F.T.MeW.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 106 | 58 | 1,461 | 737 | -169.78196 | 16.846 | 298.15 | 0.502 | 11.531 | -3.438 |
Y.F.Q.S.C.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 102 | 53 | 3,022 | 1,399 | -162.64543 | 22.936 | 298.15 | 0.651 | 12.222 | -3.644 |
Met.F.L.I.t.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 110 | 54 | 3,584 | 1,229 | -166.469 | 43.824 | 298.15 | 0.34 | 12.298 | -3.667 |
F.s.MeT.F.P.G | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N1C | 6 | 89 | 47 | 2,813 | 1,220 | -142.37734 | 17.427 | 298.15 | 0.966 | 12.742 | -3.799 |
V.P.W.Q.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 6 | 111 | 57 | 2,874 | 1,702 | -171.56888 | 0.953 | 298.15 | 0.512 | 12.312 | -3.671 |
G.Met.S.S.L.Mec | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@@H](CS)N(C)C1=O | 6 | 79 | 39 | 4,097 | 1,292 | -127.2522 | 30.778 | 298.15 | 0.717 | 12.61 | -3.76 |
L.P.G.W.N.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 94 | 48 | 2,163 | 1,170 | -146.26697 | 30.37 | 298.15 | 0.468 | 12.635 | -3.767 |
C.W.MeL.T.P.MeA | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 98 | 49 | 3,692 | 1,164 | -150.25417 | 29.369 | 298.15 | 0.692 | 12.212 | -3.641 |
S.V.G.I.P.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 81 | 40 | 3,520 | 1,089 | -127.69815 | 22.666 | 298.15 | 0.922 | 12.267 | -3.657 |
Q.L.C.Mey.W.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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 6 | 119 | 63 | 3,453 | 2,120 | -188.45953 | 29.939 | 298.15 | 0.529 | 12.071 | -3.599 |
V.V.MeN.G.W.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 104 | 55 | 2,251 | 870 | -163.57937 | 60.444 | 298.15 | 0.361 | 11.437 | -3.41 |
N.MeQ.T.C.w.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 105 | 54 | 1,821 | 530 | -167.42264 | 60.745 | 298.15 | 0.207 | 12.303 | -3.668 |
MeG.l.Y.G.N.A | CC(C)C[C@H]1NC(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 81 | 42 | 1,685 | 734 | -130.94217 | 22.537 | 298.15 | 0.41 | 12.023 | -3.585 |
S.Met.N.G.W.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 90 | 48 | 893 | 295 | -149.97328 | 61.011 | 298.15 | 0.28 | 10.648 | -3.175 |
Q.T.W.MeF.MeF.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 125 | 67 | 2,517 | 1,024 | -196.91442 | 41.737 | 298.15 | 0.452 | 12.434 | -3.707 |
G.L.I.G.Y.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 94 | 48 | 2,582 | 1,324 | -146.5793 | 50.679 | 298.15 | 0.462 | 11.511 | -3.432 |
MeA.G.N.I.MeG.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)CN(C)C1=O | 6 | 74 | 37 | 2,904 | 895 | -118.38613 | 47.066 | 298.15 | 0.551 | 11.667 | -3.478 |
W.F.G.W.A.N | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 99 | 56 | 640 | 371 | -162.63179 | 26.795 | 298.15 | 0.939 | 9.319 | -2.778 |
G.W.G.MeT.MeW.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 96 | 52 | 1,574 | 428 | -155.70857 | 33.206 | 298.15 | 0.462 | 10.796 | -3.219 |
MeG.Mes.C.MeG.Y.Mes | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CO)C(=O)N(C)CC(=O)N(C)[C@H](CO)C(=O)N[C@@H](CS)C1=O | 6 | 80 | 42 | 3,196 | 1,259 | -132.6457 | 28.764 | 298.15 | 0.54 | 12.607 | -3.759 |
F.I.T.V.N.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 97 | 48 | 4,406 | 1,320 | -150.83659 | 22.32 | 298.15 | 0.555 | 13.438 | -4.007 |
C.G.W.P.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 6 | 86 | 45 | 1,428 | 946 | -136.7656 | 16.793 | 298.15 | 0.636 | 10.038 | -2.993 |
Mev.Q.MeG.F.Mel.N | CC(C)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](CCC(N)=O)C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 102 | 50 | 3,653 | 435 | -155.53289 | 10.588 | 298.15 | 0.829 | 14.566 | -4.343 |
F.Q.Mel.Q.Mev.T | CC(C)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]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 109 | 53 | 4,109 | 1,189 | -165.93347 | 64.67 | 298.15 | 0.22 | 13.677 | -4.078 |
I.N.N.P.Mew.Mew | CC[C@H](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]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 115 | 61 | 3,309 | 1,541 | -181.72492 | 27.041 | 298.15 | 0.446 | 12.53 | -3.736 |
P.F.S.G.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 89 | 47 | 1,324 | 714 | -142.39125 | 21.841 | 298.15 | 0.677 | 11.03 | -3.289 |
T.c.S.F.Q.p | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 6 | 87 | 46 | 592 | 201 | -143.57718 | 23.932 | 298.15 | 0.316 | 7.46 | -2.224 |
I.G.V.Q.i.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 6 | 97 | 44 | 3,140 | 537 | -140.4819 | 81.218 | 298.15 | 0.057 | 14.988 | -4.469 |
F.I.A.i.MeN.n | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 99 | 49 | 2,763 | 549 | -152.36615 | 36.392 | 298.15 | 0.283 | 13.756 | -4.101 |
F.N.C.S.N.n | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 84 | 47 | 599 | 486 | -147.17522 | 13.784 | 298.15 | 1.023 | 8.743 | -2.607 |
F.L.Mev.Y.C.f | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 110 | 56 | 3,336 | 1,814 | -166.97352 | 37.593 | 298.15 | 0.635 | 13.091 | -3.903 |
C.F.I.A.Q.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 91 | 46 | 3,144 | 1,221 | -142.86205 | 21.587 | 298.15 | 0.661 | 12.481 | -3.721 |
W.L.Y.MeT.I.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O | 6 | 114 | 57 | 3,405 | 1,278 | -174.20921 | 70.967 | 298.15 | 0.148 | 13.556 | -4.042 |
I.MeW.T.MeY.MeW.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 118 | 62 | 4,654 | 868 | -183.26776 | 34.268 | 298.15 | 0.713 | 14.522 | -4.33 |
MeI.MeV.V.A.S.p | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=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 | 6 | 92 | 42 | 4,340 | 551 | -133.8652 | 24.874 | 298.15 | 0.483 | 14.413 | -4.297 |
F.L.C.P.i.Men | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 100 | 49 | 3,542 | 1,128 | -151.27013 | 34.127 | 298.15 | 0.442 | 13.553 | -4.041 |
Y.W.T.Q.V.c | CC(C)[C@@H]1NC(=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](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 6 | 103 | 55 | 1,207 | 608 | -167.23134 | 25.968 | 298.15 | 0.612 | 10.869 | -3.24 |
T.T.S.Y.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 81 | 43 | 1,071 | 611 | -137.54325 | 37.625 | 298.15 | 0.525 | 9.08 | -2.707 |
Mec.Q.Q.T.F.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 93 | 49 | 866 | 310 | -154.24875 | 15.929 | 298.15 | 0.5 | 10.833 | -3.23 |
G.MeW.c.c.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 95 | 50 | 2,213 | 1,270 | -149.49248 | 24.727 | 298.15 | 0.74 | 11.721 | -3.495 |
I.T.S.Y.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 95 | 47 | 3,994 | 2,059 | -148.48883 | 10.104 | 298.15 | 0.676 | 13.497 | -4.024 |
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