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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
V.Men.l.N.Q | CC(C)C[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 41 | 1,892 | 560 | -131.13896 | 41.532 | 298.15 | 0.52 | 11.742 | -3.501 |
Meq.y.P.n.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 85 | 44 | 1,691 | 854 | -136.26702 | 22.361 | 298.15 | 0.398 | 10.998 | -3.279 |
MeV.P.I.MeV.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 84 | 37 | 3,996 | 290 | -116.95822 | 30.987 | 298.15 | 0.295 | 13.967 | -4.164 |
Y.F.F.G.Y | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 5 | 89 | 50 | 2,833 | 1,863 | -144.51826 | 11.074 | 298.15 | 1.211 | 12.999 | -3.876 |
L.Y.q.P.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 43 | 1,183 | 529 | -133.84074 | 16.532 | 298.15 | 0.408 | 11.628 | -3.467 |
W.L.I.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 87 | 43 | 4,620 | 2,144 | -132.9056 | 24.351 | 298.15 | 0.738 | 13.222 | -3.942 |
F.P.T.V.C | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 38 | 992 | 247 | -117.00947 | 17.534 | 298.15 | 0.657 | 11.607 | -3.461 |
q.I.S.p.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 72 | 36 | 2,330 | 1,651 | -115.76242 | 10.185 | 298.15 | 0.828 | 11.443 | -3.412 |
Q.N.s.C.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 67 | 36 | 450 | 446 | -115.10755 | 21.819 | 298.15 | 0.942 | 6.183 | -1.843 |
W.A.Q.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 68 | 37 | 613 | 334 | -112.27466 | 27.906 | 298.15 | 0.723 | 9.323 | -2.78 |
a.MeV.A.MeV.MeY | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 82 | 39 | 3,244 | 277 | -121.10534 | 54.613 | 298.15 | 0.384 | 13.797 | -4.113 |
S.T.W.N.i | 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)NC(=O)[C@H](CO)NC1=O | 5 | 82 | 43 | 619 | 197 | -133.07789 | 35.341 | 298.15 | 0.324 | 9.697 | -2.891 |
T.T.Mew.C.Mew | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 93 | 50 | 2,365 | 1,335 | -149.28982 | 17.853 | 298.15 | 0.667 | 11.882 | -3.543 |
P.Y.I.t.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 78 | 39 | 2,117 | 835 | -121.00232 | 14.442 | 298.15 | 0.514 | 12.507 | -3.729 |
t.Mec.G.Mec.Y | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@@H](CS)N(C)C1=O | 5 | 70 | 37 | 2,556 | 898 | -115.83623 | 36.086 | 298.15 | 0.633 | 11.737 | -3.499 |
Mey.i.I.MeG.W | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 96 | 48 | 4,629 | 1,757 | -143.7441 | 19.231 | 298.15 | 0.527 | 13.663 | -4.074 |
MeF.G.MeW.G.MeQ | CN1C(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 84 | 45 | 2,501 | 1,123 | -133.48511 | 34.835 | 298.15 | 0.573 | 11.528 | -3.437 |
V.Mel.C.N.Q | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 80 | 39 | 2,146 | 865 | -124.72176 | 27.804 | 298.15 | 0.354 | 11.759 | -3.506 |
V.MeN.P.P.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 71 | 35 | 1,297 | 157 | -109.78906 | 65.72 | 298.15 | 0.415 | 9.873 | -2.944 |
C.W.F.Met.W | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 96 | 53 | 1,639 | 1,079 | -153.77762 | 40.94 | 298.15 | 0.667 | 9.25 | -2.758 |
Mew.Mew.F.Mes.q | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1CO | 5 | 105 | 57 | 2,161 | 996 | -166.52004 | 23.107 | 298.15 | 0.487 | 11.228 | -3.348 |
G.T.I.C.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 71 | 36 | 3,071 | 1,565 | -111.67609 | 7.714 | 298.15 | 0.81 | 13.046 | -3.89 |
Mev.A.Men.MeQ.N | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 80 | 40 | 3,222 | 633 | -127.96899 | 45.083 | 298.15 | 0.436 | 12.501 | -3.727 |
I.w.MeV.MeS.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 48 | 5,177 | 1,939 | -143.72641 | 34.739 | 298.15 | 0.478 | 13.133 | -3.916 |
Y.V.V.F.s | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 43 | 2,609 | 1,292 | -130.56654 | 53.293 | 298.15 | 0.459 | 11.69 | -3.485 |
P.C.G.W.P | O=C1CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 5 | 70 | 38 | 454 | 451 | -113.34076 | 14.519 | 298.15 | 1.194 | 7.838 | -2.337 |
F.S.S.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 43 | 1,231 | 404 | -131.46263 | 22.803 | 298.15 | 0.579 | 11.496 | -3.427 |
G.A.N.F.F | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 39 | 939 | 445 | -116.25077 | 17.63 | 298.15 | 0.596 | 10.202 | -3.042 |
W.P.MeC.MeL.N | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 88 | 45 | 4,600 | 2,272 | -136.67039 | 13.967 | 298.15 | 0.515 | 12.959 | -3.864 |
S.MeS.S.Q.Q | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CO | 5 | 70 | 37 | 555 | 320 | -120.99732 | 28.314 | 298.15 | 0.616 | 6.753 | -2.013 |
V.C.Q.W.V | 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](C(C)C)NC1=O | 5 | 84 | 43 | 3,426 | 1,635 | -131.35584 | 14.759 | 298.15 | 0.799 | 11.981 | -3.572 |
Meq.C.Mei.Men.A | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 80 | 39 | 1,917 | 332 | -124.7179 | 65.303 | 298.15 | 0.101 | 11.31 | -3.372 |
G.MeL.P.MeQ.MeF | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 5 | 86 | 42 | 5,866 | 1,246 | -128.84735 | 21.706 | 298.15 | 0.508 | 13.172 | -3.927 |
L.t.G.W.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 74 | 38 | 1,467 | 702 | -116.17904 | 59.081 | 298.15 | 0.362 | 8.874 | -2.646 |
W.Mes.Meq.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 97 | 50 | 6,737 | 3,037 | -150.22125 | 39.636 | 298.15 | 0.874 | 13.288 | -3.962 |
S.MeF.Met.Mev.W | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 94 | 48 | 4,845 | 1,449 | -144.62603 | 31.837 | 298.15 | 0.512 | 13.919 | -4.15 |
S.Y.a.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 40 | 1,528 | 921 | -121.97509 | 9.336 | 298.15 | 0.78 | 11.689 | -3.485 |
P.MeC.I.N.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 37 | 3,496 | 1,339 | -118.10821 | 38.739 | 298.15 | 0.875 | 12.041 | -3.59 |
C.MeN.Y.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 41 | 1,135 | 270 | -129.49393 | 28.689 | 298.15 | 0.303 | 9.632 | -2.872 |
C.V.L.A.P | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 70 | 33 | 2,276 | 686 | -104.38227 | 27.89 | 298.15 | 0.565 | 12.536 | -3.738 |
N.C.I.L.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 76 | 36 | 3,534 | 944 | -115.05745 | 54.669 | 298.15 | 0.603 | 12.416 | -3.702 |
L.G.F.G.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 69 | 34 | 2,394 | 887 | -104.36457 | 31.909 | 298.15 | 0.655 | 13.037 | -3.887 |
C.P.A.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 65 | 32 | 2,439 | 806 | -101.2984 | 21.362 | 298.15 | 0.764 | 11.006 | -3.281 |
G.Mef.I.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H](CS)NC1=O | 5 | 79 | 38 | 4,385 | 2,094 | -117.11045 | 15.243 | 298.15 | 0.773 | 13.437 | -4.006 |
A.S.G.P.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 53 | 28 | 201 | 127 | -90.26352 | 40.912 | 298.15 | 0.488 | 5.595 | -1.668 |
N.N.S.G.n | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 60 | 34 | 63 | 63 | -109.86488 | 38.887 | 298.15 | 0.326 | 2.97 | -0.886 |
N.F.L.N.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 40 | 1,325 | 414 | -123.69556 | 19.483 | 298.15 | 0.467 | 12.037 | -3.589 |
F.q.Y.i.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](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 96 | 48 | 3,476 | 1,673 | -145.66702 | 25.501 | 298.15 | 0.47 | 13.451 | -4.01 |
n.W.P.MeN.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 88 | 46 | 1,335 | 488 | -139.92901 | 19.544 | 298.15 | 0.471 | 10.963 | -3.269 |
S.G.MeY.C.Y | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 74 | 41 | 1,195 | 645 | -125.22215 | 17.807 | 298.15 | 1.083 | 9.813 | -2.926 |
I.T.V.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 82 | 38 | 4,229 | 1,583 | -122.20926 | 33.924 | 298.15 | 0.42 | 13.141 | -3.918 |
S.P.MeL.W.S | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 82 | 42 | 2,030 | 1,079 | -128.72586 | 34.194 | 298.15 | 0.762 | 10.628 | -3.169 |
MeA.y.N.G.y | C[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 76 | 42 | 3,271 | 1,837 | -127.57146 | 14.961 | 298.15 | 0.904 | 12.428 | -3.705 |
A.w.MeL.Mew.q | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 100 | 52 | 2,801 | 1,307 | -153.90665 | 60.499 | 298.15 | 0.309 | 11.817 | -3.523 |
I.L.w.w.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 97 | 50 | 2,430 | 1,461 | -148.30866 | 40.79 | 298.15 | 0.445 | 11.997 | -3.577 |
i.i.i.Met.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 94 | 43 | 6,698 | 2,314 | -133.76806 | 30.362 | 298.15 | 0.54 | 14.434 | -4.303 |
Met.MeC.L.MeC.Y | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 5 | 85 | 42 | 5,645 | 2,949 | -131.66703 | 25.638 | 298.15 | 0.952 | 13.916 | -4.149 |
V.W.G.MeG.a | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 67 | 35 | 1,409 | 458 | -105.77717 | 49.337 | 298.15 | 0.59 | 11.219 | -3.345 |
A.N.G.G.Mey | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 62 | 34 | 1,250 | 496 | -105.4369 | 26.178 | 298.15 | 0.849 | 10.443 | -3.113 |
V.S.P.S.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 62 | 31 | 345 | 70 | -99.76925 | 65.721 | 298.15 | 0.446 | 7.422 | -2.213 |
C.Q.Y.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 41 | 1,749 | 1,022 | -128.58479 | 15.945 | 298.15 | 0.746 | 11.38 | -3.393 |
Mey.Meq.MeN.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 94 | 48 | 1,756 | 556 | -150.09652 | 43.643 | 298.15 | 0.266 | 11.43 | -3.408 |
P.P.V.G.s | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)CNC1=O | 5 | 62 | 31 | 780 | 248 | -97.8555 | 13.845 | 298.15 | 0.503 | 9.98 | -2.976 |
T.W.Y.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 98 | 52 | 3,523 | 1,776 | -153.19915 | 12.795 | 298.15 | 0.741 | 13.839 | -4.126 |
L.G.MeV.S.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O | 5 | 75 | 34 | 4,689 | 693 | -109.37502 | 44.309 | 298.15 | 0.346 | 13.218 | -3.941 |
G.C.MeN.C.Mel | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 68 | 34 | 2,422 | 727 | -108.79948 | 30.843 | 298.15 | 0.598 | 11.669 | -3.479 |
W.MeF.I.MeT.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=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 | 100 | 50 | 7,094 | 2,661 | -150.96163 | 18.6 | 298.15 | 0.676 | 14.604 | -4.354 |
S.F.l.Q.w | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 48 | 2,182 | 1,096 | -143.89707 | 22.362 | 298.15 | 0.655 | 10.91 | -3.253 |
Mel.G.I.Q.W | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 89 | 44 | 1,564 | 524 | -134.44125 | 49.158 | 298.15 | 0.207 | 12.044 | -3.591 |
P.N.A.W.Y | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 46 | 691 | 436 | -136.56676 | 14.994 | 298.15 | 0.862 | 10.219 | -3.047 |
W.I.W.Meq.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 111 | 60 | 3,756 | 1,989 | -173.36882 | 24.446 | 298.15 | 0.887 | 12.316 | -3.672 |
y.C.Y.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 45 | 3,128 | 2,266 | -137.89157 | 14.43 | 298.15 | 0.738 | 12.265 | -3.657 |
Y.T.P.W.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 97 | 54 | 1,137 | 670 | -156.76774 | 12.785 | 298.15 | 0.892 | 10.635 | -3.171 |
G.I.W.A.T | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 74 | 38 | 2,727 | 1,112 | -116.17626 | 33.528 | 298.15 | 0.77 | 10.972 | -3.271 |
MeN.MeQ.MeV.S.s | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 78 | 39 | 2,063 | 389 | -126.42781 | 50.872 | 298.15 | 0.448 | 11.499 | -3.428 |
F.Y.S.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 78 | 41 | 3,364 | 1,889 | -124.22654 | 8.328 | 298.15 | 0.821 | 13.068 | -3.896 |
W.L.N.p.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 41 | 1,323 | 865 | -123.93149 | 16.108 | 298.15 | 0.771 | 10.573 | -3.152 |
t.V.V.T.MeF | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 40 | 3,390 | 819 | -125.1713 | 29.876 | 298.15 | 0.438 | 13.373 | -3.987 |
Q.MeC.MeI.F.T | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 87 | 43 | 1,991 | 243 | -134.01778 | 64.919 | 298.15 | 0.371 | 12.672 | -3.778 |
MeL.Mel.A.N.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 90 | 40 | 8,634 | 1,557 | -127.64427 | 46.51 | 298.15 | 0.471 | 15.762 | -4.699 |
MeW.w.F.W.Mec | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CS | 5 | 109 | 61 | 2,897 | 2,020 | -172.34241 | 22.902 | 298.15 | 0.814 | 11.396 | -3.398 |
MeV.MeV.p.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 82 | 37 | 3,870 | 483 | -115.95167 | 36.277 | 298.15 | 0.618 | 13.692 | -4.082 |
Q.F.P.P.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 42 | 254 | 163 | -128.01723 | 28.791 | 298.15 | 0.789 | 6.494 | -1.936 |
P.C.W.W.P | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 87 | 48 | 655 | 647 | -139.14413 | 11.844 | 298.15 | 1.037 | 7.713 | -2.3 |
G.W.T.W.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 45 | 1,323 | 1,091 | -132.55436 | 4.979 | 298.15 | 0.894 | 11.139 | -3.321 |
N.F.MeQ.C.W | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCC(N)=O | 5 | 89 | 49 | 977 | 597 | -146.4021 | 22.881 | 298.15 | 0.867 | 9.395 | -2.801 |
G.W.I.S.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 40 | 3,938 | 2,672 | -122.50327 | 20.821 | 298.15 | 0.5 | 12.483 | -3.722 |
G.Y.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](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 80 | 40 | 1,981 | 911 | -124.44244 | 35.039 | 298.15 | 0.293 | 12 | -3.578 |
Men.Mei.P.Met.Q | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 87 | 42 | 5,120 | 1,341 | -134.02126 | 20.855 | 298.15 | 0.748 | 13.218 | -3.941 |
G.Mef.V.N.G | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 67 | 35 | 1,528 | 569 | -107.69305 | 27.106 | 298.15 | 0.482 | 11.268 | -3.36 |
MeT.L.V.MeW.C | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 44 | 4,838 | 2,130 | -135.25751 | 38.731 | 298.15 | 0.618 | 13.734 | -4.095 |
N.S.C.MeC.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 64 | 34 | 1,145 | 662 | -110.59735 | 19.701 | 298.15 | 0.718 | 9.192 | -2.741 |
V.l.P.n.T | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 37 | 3,384 | 1,557 | -118.03827 | 36.212 | 298.15 | 0.661 | 12.461 | -3.715 |
L.C.F.L.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 91 | 42 | 8,922 | 4,711 | -129.78131 | 28.72 | 298.15 | 0.729 | 14.523 | -4.33 |
T.Mes.A.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 37 | 2,417 | 543 | -115.6673 | 38.75 | 298.15 | 0.392 | 13.144 | -3.919 |
T.Mev.T.V.I | 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](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 37 | 2,210 | 320 | -119.78519 | 41.574 | 298.15 | 0.279 | 13.422 | -4.002 |
A.P.T.Y.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 70 | 37 | 660 | 191 | -114.75178 | 12.821 | 298.15 | 0.591 | 10.824 | -3.227 |
C.V.S.S.A | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 59 | 30 | 835 | 240 | -97.68795 | 33.879 | 298.15 | 0.313 | 9.425 | -2.81 |
Y.P.q.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 50 | 1,810 | 1,066 | -149.23265 | 30.886 | 298.15 | 0.601 | 10.089 | -3.008 |
Mew.L.Men.MeN.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 99 | 49 | 7,760 | 2,655 | -150.43209 | 20.794 | 298.15 | 0.483 | 14.277 | -4.257 |
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