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.V.Y.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 44 | 1,406 | 586 | -126.79311 | 26.938 | 298.15 | 0.757 | 11.682 | -3.483 |
W.S.C.Mew | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 73 | 41 | 2,152 | 1,610 | -119.70945 | 6.943 | 298.15 | 1.023 | 10.912 | -3.254 |
i.G.A.T | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 50 | 24 | 502 | 74 | -77.53917 | 46.705 | 298.15 | 0.455 | 10.157 | -3.028 |
V.W.N.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 37 | 939 | 549 | -112.26138 | 17.142 | 298.15 | 0.459 | 9.407 | -2.805 |
n.I.G.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O | 4 | 47 | 24 | 531 | 120 | -76.7989 | 27.491 | 298.15 | 0.713 | 9.321 | -2.779 |
I.S.L.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 29 | 2,864 | 1,007 | -94.26483 | 28.424 | 298.15 | 0.529 | 12.291 | -3.665 |
C.Mec.MeQ.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]1CS | 4 | 56 | 29 | 1,759 | 647 | -92.8691 | 16.623 | 298.15 | 0.775 | 10.527 | -3.139 |
S.P.S.Y | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 57 | 31 | 481 | 314 | -96.39177 | 11.636 | 298.15 | 0.704 | 8.011 | -2.389 |
T.MeL.p.F | CC(C)C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 70 | 34 | 2,666 | 524 | -104.08171 | 27.398 | 298.15 | 0.489 | 13.104 | -3.907 |
T.Q.I.A | 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](C)NC1=O | 4 | 60 | 29 | 1,131 | 266 | -93.5373 | 30.812 | 298.15 | 0.415 | 10.901 | -3.25 |
F.MeF.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 66 | 34 | 1,367 | 163 | -100.08388 | 44.011 | 298.15 | 0.549 | 12.243 | -3.65 |
w.F.L.w | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 87 | 47 | 2,974 | 1,918 | -133.62457 | 14.684 | 298.15 | 0.788 | 11.693 | -3.486 |
F.Mec.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 34 | 2,745 | 1,243 | -105.33438 | 20.762 | 298.15 | 0.891 | 11.616 | -3.463 |
I.T.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 1,771 | 457 | -99.65577 | 25.967 | 298.15 | 0.51 | 11.905 | -3.549 |
N.Y.Mei.MeF | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 80 | 41 | 4,664 | 983 | -123.31821 | 23.328 | 298.15 | 0.665 | 14.297 | -4.263 |
MeQ.S.A.MeQ | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 61 | 31 | 1,116 | 337 | -100.02249 | 28.384 | 298.15 | 0.324 | 9.983 | -2.976 |
a.N.Q.n | C[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 30 | 543 | 303 | -96.12666 | 45.835 | 298.15 | 0.987 | 7.042 | -2.1 |
S.N.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 29 | 1,548 | 417 | -93.53145 | 56.37 | 298.15 | 0.591 | 10.625 | -3.168 |
MeG.F.V.a | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H](C)NC1=O | 4 | 56 | 28 | 867 | 46 | -85.19788 | 66.078 | 298.15 | 0.403 | 11.524 | -3.436 |
w.Mev.Y.N | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 78 | 42 | 2,314 | 1,091 | -124.73116 | 28.141 | 298.15 | 0.724 | 12.165 | -3.627 |
N.p.T.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 31 | 1,666 | 230 | -98.86292 | 52.163 | 298.15 | 0.522 | 11.273 | -3.361 |
C.w.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 36 | 1,514 | 1,105 | -109.91504 | 9.078 | 298.15 | 0.922 | 10.04 | -2.993 |
MeG.T.V.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 1,837 | 279 | -84.77268 | 54.168 | 298.15 | 0.312 | 11.638 | -3.47 |
W.V.A.MeW | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC1=O | 4 | 77 | 41 | 1,852 | 611 | -118.73728 | 66.427 | 298.15 | 0.593 | 10.962 | -3.268 |
C.MeS.P.G | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CO | 4 | 46 | 24 | 261 | 100 | -76.60634 | 39.878 | 298.15 | 0.891 | 6.994 | -2.085 |
MeL.MeL.A.A | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 64 | 28 | 3,736 | 110 | -89.30388 | 27.343 | 298.15 | 0.308 | 14.907 | -4.445 |
q.F.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 77 | 40 | 4,175 | 2,034 | -120.15722 | 21.365 | 298.15 | 0.926 | 12.639 | -3.768 |
W.F.F.C | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 75 | 42 | 1,330 | 848 | -119.62558 | 14.077 | 298.15 | 1.289 | 10.967 | -3.27 |
S.S.Mey.f | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 66 | 36 | 1,528 | 641 | -109.11585 | 11.267 | 298.15 | 0.833 | 11.487 | -3.425 |
G.P.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 59 | 27 | 1,754 | 290 | -85.13088 | 15.422 | 298.15 | 0.557 | 13.228 | -3.944 |
Mes.T.p.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 61 | 29 | 2,026 | 375 | -93.26351 | 38.406 | 298.15 | 0.529 | 11.704 | -3.489 |
V.MeC.Mei.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 71 | 31 | 3,496 | 584 | -98.88278 | 44.689 | 298.15 | 0.48 | 13.241 | -3.948 |
t.Q.V.Mey | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 71 | 36 | 1,811 | 573 | -112.50076 | 31.692 | 298.15 | 0.326 | 11.101 | -3.31 |
Mey.A.Mey.C | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 69 | 37 | 2,340 | 250 | -111.4839 | 4.795 | 298.15 | 0.435 | 14.552 | -4.339 |
V.I.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 33 | 1,536 | 282 | -101.9303 | 39.991 | 298.15 | 0.302 | 12.45 | -3.712 |
V.N.Q.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 67 | 35 | 984 | 362 | -107.68915 | 59.3 | 298.15 | 0.556 | 8.529 | -2.543 |
Y.W.Y.s | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 77 | 44 | 1,192 | 809 | -128.60125 | 24.848 | 298.15 | 1.205 | 9.548 | -2.847 |
T.F.Y.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 36 | 1,292 | 522 | -108.30488 | 5.596 | 298.15 | 0.644 | 11.753 | -3.504 |
S.L.T.y | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 33 | 2,146 | 708 | -103.73697 | 15.628 | 298.15 | 0.536 | 11.95 | -3.563 |
MeV.L.C.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 29 | 2,846 | 456 | -93.45251 | 27.503 | 298.15 | 0.43 | 12.851 | -3.831 |
C.I.S.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 28 | 793 | 375 | -90.44256 | 37.473 | 298.15 | 0.444 | 7.802 | -2.326 |
n.n.Mey.Q | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 69 | 38 | 1,231 | 646 | -118.25967 | 19.417 | 298.15 | 0.984 | 10.115 | -3.016 |
G.P.N.C | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 46 | 25 | 144 | 143 | -79.03838 | 23.924 | 298.15 | 0.998 | 6.185 | -1.844 |
P.Q.q.F | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 68 | 36 | 470 | 346 | -109.84871 | 51.827 | 298.15 | 0.943 | 5.842 | -1.742 |
Y.L.MeQ.MeT | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 77 | 38 | 4,452 | 1,408 | -118.82997 | 14.648 | 298.15 | 0.571 | 14.109 | -4.206 |
Mey.T.Mei.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 82 | 38 | 6,847 | 969 | -118.65978 | 28.443 | 298.15 | 0.513 | 15.516 | -4.626 |
S.I.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 66 | 31 | 1,566 | 574 | -99.86491 | 40.467 | 298.15 | 0.4 | 10.416 | -3.105 |
Mes.I.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 1,984 | 634 | -91.99683 | 48.254 | 298.15 | 0.434 | 10.584 | -3.156 |
Mes.s.A.s | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)NC1=O | 4 | 46 | 24 | 644 | 182 | -79.32914 | 65.201 | 298.15 | 0.699 | 7.558 | -2.254 |
N.I.Q.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 940 | 494 | -114.93174 | 15.201 | 298.15 | 0.524 | 10.261 | -3.059 |
MeG.Y.MeN.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 70 | 35 | 4,339 | 432 | -108.42935 | 22.895 | 298.15 | 0.457 | 14.109 | -4.206 |
S.T.y.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 31 | 754 | 324 | -98.29861 | 38.6 | 298.15 | 0.784 | 8.078 | -2.408 |
C.F.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 32 | 337 | 242 | -99.00104 | 53.253 | 298.15 | 0.656 | 4.825 | -1.439 |
I.C.Y.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 70 | 34 | 3,999 | 1,354 | -105.18389 | 14.644 | 298.15 | 0.705 | 14.025 | -4.181 |
Meq.Mel.Men.N | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 73 | 36 | 1,508 | 219 | -115.12764 | 69.4 | 298.15 | 0.279 | 10.153 | -3.027 |
MeS.p.F.MeQ | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@@H]1CCC(N)=O | 4 | 68 | 35 | 1,337 | 243 | -107.40776 | 34.303 | 298.15 | 0.568 | 9.771 | -2.913 |
F.Q.f.Mew | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 84 | 46 | 1,808 | 937 | -132.37598 | 19.119 | 298.15 | 0.69 | 10.534 | -3.141 |
y.c.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 35 | 2,043 | 1,334 | -108.51319 | 10.147 | 298.15 | 0.651 | 11.303 | -3.37 |
c.MeI.N.Mel | 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@H](CS)C(=O)N1C | 4 | 69 | 32 | 4,525 | 1,292 | -102.20935 | 35.891 | 298.15 | 0.77 | 12.726 | -3.794 |
a.a.Y.C | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 4 | 52 | 28 | 915 | 290 | -86.1861 | 40.403 | 298.15 | 0.716 | 9.53 | -2.841 |
Y.l.l.w | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 83 | 42 | 3,422 | 1,762 | -124.57486 | 28.901 | 298.15 | 0.93 | 13.042 | -3.889 |
l.P.f.F | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 73 | 37 | 1,934 | 316 | -108.58001 | 9.029 | 298.15 | 0.668 | 13.484 | -4.02 |
G.T.MeV.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 59 | 27 | 1,716 | 96 | -87.03925 | 51.94 | 298.15 | 0.334 | 12.733 | -3.796 |
F.P.C.P | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N2CCC[C@@H]12 | 4 | 59 | 31 | 498 | 315 | -92.76124 | 23.236 | 298.15 | 1.163 | 8.174 | -2.437 |
Q.MeI.F.Men | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 76 | 38 | 3,817 | 697 | -117.18421 | 29.453 | 298.15 | 0.469 | 13.204 | -3.937 |
Mew.Mei.N.G | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 70 | 36 | 2,612 | 633 | -108.92534 | 29.002 | 298.15 | 0.586 | 12.94 | -3.858 |
a.I.Mew.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 63 | 32 | 2,247 | 348 | -96.10248 | 12.388 | 298.15 | 0.445 | 13.554 | -4.041 |
MeS.Q.C.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 61 | 30 | 2,107 | 981 | -96.77619 | 15.393 | 298.15 | 0.673 | 11.352 | -3.385 |
V.G.C.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1C | 4 | 56 | 26 | 2,421 | 206 | -83.05265 | 19.08 | 298.15 | 0.56 | 13.426 | -4.003 |
T.V.MeW.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 73 | 36 | 3,090 | 550 | -109.67363 | 27.845 | 298.15 | 0.309 | 13.494 | -4.023 |
Y.A.V.T | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,023 | 243 | -96.50831 | 35.787 | 298.15 | 0.372 | 11.134 | -3.32 |
C.L.V.MeW | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 36 | 4,263 | 1,803 | -108.85038 | 11.376 | 298.15 | 0.663 | 13.761 | -4.103 |
Y.Q.A.G | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 55 | 30 | 816 | 373 | -92.59958 | 35.089 | 298.15 | 1.174 | 9.573 | -2.854 |
P.Y.i.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 38 | 2,718 | 896 | -112.65209 | 10.521 | 298.15 | 0.821 | 12.851 | -3.832 |
V.N.N.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 30 | 745 | 258 | -94.95472 | 55.401 | 298.15 | 0.799 | 8.214 | -2.449 |
S.F.Mew.N | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 72 | 40 | 2,052 | 1,316 | -118.38045 | 6.19 | 298.15 | 0.83 | 11.867 | -3.538 |
P.A.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 50 | 24 | 476 | 21 | -75.63247 | 49.557 | 298.15 | 0.376 | 10.493 | -3.129 |
V.I.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 73 | 36 | 2,953 | 1,204 | -107.76193 | 19.142 | 298.15 | 0.718 | 12.626 | -3.764 |
W.T.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 35 | 1,059 | 487 | -106.39551 | 15.973 | 298.15 | 0.818 | 10.75 | -3.205 |
I.I.I.N | 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]([C@@H](C)CC)NC1=O | 4 | 71 | 32 | 4,825 | 900 | -102.13359 | 37.381 | 298.15 | 0.695 | 13.789 | -4.111 |
Y.Men.G.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)NCC(=O)N1C | 4 | 67 | 34 | 2,626 | 537 | -105.2628 | 20.877 | 298.15 | 0.391 | 13.738 | -4.096 |
T.Y.a.MeV | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N1C | 4 | 64 | 32 | 1,084 | 100 | -99.67553 | 79.531 | 298.15 | 0.178 | 12.157 | -3.625 |
MeA.MeL.C.W | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 70 | 35 | 3,380 | 768 | -105.68132 | 32.958 | 298.15 | 0.542 | 12.885 | -3.842 |
N.C.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 33 | 918 | 559 | -103.07887 | 37.791 | 298.15 | 0.955 | 8.693 | -2.592 |
f.A.MeS.N | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 58 | 31 | 1,050 | 222 | -95.75235 | 22.048 | 298.15 | 0.599 | 10.751 | -3.205 |
C.V.F.a | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 856 | 117 | -88.4455 | 31.677 | 298.15 | 0.492 | 11.491 | -3.426 |
S.c.y.C | O=C1N[C@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 54 | 30 | 708 | 526 | -93.49046 | 6.366 | 298.15 | 1.03 | 10.301 | -3.071 |
y.MeV.S.p | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 65 | 33 | 1,572 | 425 | -101.82588 | 27.896 | 298.15 | 0.47 | 10.863 | -3.239 |
Mev.Y.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 67 | 33 | 3,312 | 869 | -102.01873 | 17.577 | 298.15 | 0.657 | 13.845 | -4.128 |
MeA.V.T.P | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 27 | 1,358 | 38 | -86.03578 | 25.57 | 298.15 | 0.377 | 13.526 | -4.033 |
W.MeV.MeC.MeY | CC(C)[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 81 | 42 | 4,267 | 1,007 | -124.64574 | 11.06 | 298.15 | 0.52 | 13.961 | -4.163 |
P.W.G.C | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N1 | 4 | 56 | 31 | 318 | 314 | -92.00602 | 6.964 | 298.15 | 0.924 | 8.392 | -2.502 |
P.w.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 33 | 1,165 | 504 | -98.26063 | 15.794 | 298.15 | 0.805 | 10.728 | -3.198 |
Mef.i.MeQ.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 81 | 38 | 5,931 | 1,389 | -117.02305 | 47.735 | 298.15 | 0.319 | 13.007 | -3.878 |
F.Mev.MeT.MeA | CC(C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 69 | 33 | 2,964 | 163 | -101.92221 | 33.305 | 298.15 | 0.244 | 14.206 | -4.235 |
G.Mec.A.Y | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 28 | 572 | 134 | -86.18051 | 21.857 | 298.15 | 0.507 | 10.461 | -3.119 |
V.P.l.W | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 36 | 2,611 | 900 | -107.76277 | 26.055 | 298.15 | 0.666 | 12.374 | -3.689 |
MeN.p.W.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H]1CC(N)=O | 4 | 75 | 41 | 1,112 | 568 | -119.64423 | 10.847 | 298.15 | 0.728 | 10.412 | -3.104 |
f.L.T.Q | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 35 | 3,170 | 1,044 | -108.42797 | 27.53 | 298.15 | 0.743 | 12.377 | -3.69 |
Q.V.S.y | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 1,297 | 558 | -106.16834 | 44.48 | 298.15 | 0.602 | 8.996 | -2.682 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.