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.A.G.V.A | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 67 | 35 | 1,115 | 419 | -105.77901 | 18.563 | 298.15 | 0.354 | 10.67 | -3.181 |
S.V.MeI.N.w | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 87 | 44 | 2,972 | 1,084 | -135.33656 | 30.629 | 298.15 | 0.408 | 10.995 | -3.278 |
A.l.Q.T.Y | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 41 | 857 | 292 | -128.51734 | 52.279 | 298.15 | 0.335 | 11.283 | -3.364 |
P.S.V.Y.F | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 43 | 1,301 | 461 | -129.55882 | 7.968 | 298.15 | 0.667 | 12.019 | -3.583 |
N.Q.i.P.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 40 | 1,100 | 539 | -126.96225 | 13.119 | 298.15 | 0.575 | 10.328 | -3.079 |
V.G.Q.S.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 65 | 34 | 440 | 168 | -109.7056 | 60.336 | 298.15 | 0.616 | 7.432 | -2.216 |
Q.P.A.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 41 | 1,396 | 537 | -126.60039 | 13.103 | 298.15 | 0.364 | 11.726 | -3.496 |
MeN.Y.MeC.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 86 | 47 | 4,480 | 2,516 | -140.81489 | 3.986 | 298.15 | 0.746 | 14.143 | -4.217 |
S.MeC.MeI.N.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 71 | 35 | 1,669 | 486 | -112.78493 | 40.101 | 298.15 | 0.304 | 10.759 | -3.208 |
A.Y.P.T.Mes | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 38 | 940 | 160 | -118.7386 | 25.449 | 298.15 | 0.565 | 11.156 | -3.326 |
V.MeA.MeA.T.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 80 | 40 | 1,530 | 170 | -122.51312 | 55.247 | 298.15 | 0.235 | 12.049 | -3.592 |
Mev.Meq.i.w.Mev | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 101 | 48 | 5,131 | 1,038 | -147.09341 | 82.546 | 298.15 | 0.217 | 14.037 | -4.185 |
Y.Q.I.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 46 | 1,316 | 699 | -143.76847 | 15.66 | 298.15 | 0.602 | 11.325 | -3.376 |
S.Q.C.MeA.C | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 63 | 33 | 561 | 232 | -106.53458 | 66.189 | 298.15 | 0.592 | 7.169 | -2.137 |
V.C.c.F.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 39 | 1,546 | 1,062 | -120.52719 | 25.064 | 298.15 | 0.881 | 10.066 | -3.001 |
P.T.V.W.Y | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 47 | 1,561 | 600 | -140.47355 | 21.092 | 298.15 | 0.997 | 12.375 | -3.69 |
a.s.N.N.MeQ | C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 69 | 37 | 439 | 145 | -119.3656 | 35.745 | 298.15 | 0.554 | 8.267 | -2.465 |
q.F.A.V.W | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 46 | 1,163 | 481 | -136.6681 | 52.854 | 298.15 | 0.343 | 10.298 | -3.07 |
N.T.S.N.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 72 | 37 | 1,154 | 309 | -120.10644 | 57.733 | 298.15 | 0.408 | 10.141 | -3.023 |
P.MeF.Mew.I.Men | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 100 | 51 | 7,298 | 1,678 | -151.48478 | 6.282 | 298.15 | 0.549 | 14.56 | -4.341 |
L.T.T.F.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 45 | 1,991 | 689 | -137.80481 | 35.774 | 298.15 | 0.339 | 12.2 | -3.637 |
W.W.Y.MeN.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 54 | 1,760 | 1,040 | -157.03863 | 26.854 | 298.15 | 0.756 | 10.881 | -3.244 |
V.Y.W.MeS.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 99 | 54 | 2,665 | 1,427 | -157.77211 | 10.956 | 298.15 | 0.687 | 12.998 | -3.875 |
MeQ.A.Mes.Mes.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 69 | 35 | 2,312 | 600 | -114.4981 | 52.701 | 298.15 | 0.507 | 10.489 | -3.127 |
W.L.F.G.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 44 | 1,460 | 762 | -129.15893 | 21.454 | 298.15 | 0.594 | 9.983 | -2.976 |
T.G.T.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 38 | 1,996 | 812 | -119.74338 | 13.231 | 298.15 | 0.574 | 13.215 | -3.94 |
P.S.Q.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 63 | 33 | 391 | 254 | -106.26251 | 23.511 | 298.15 | 0.667 | 7.296 | -2.175 |
C.I.G.T.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 58 | 29 | 2,153 | 1,085 | -93.61835 | 38.452 | 298.15 | 0.79 | 10.775 | -3.213 |
N.N.MeI.V.Men | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 83 | 41 | 1,923 | 598 | -131.13341 | 29.652 | 298.15 | 0.115 | 11.987 | -3.574 |
W.l.A.l.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 43 | 6,402 | 3,249 | -131.11712 | 60.87 | 298.15 | 0.312 | 13.883 | -4.139 |
A.N.t.MeF.MeC | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 39 | 2,636 | 958 | -121.34209 | 34.138 | 298.15 | 0.395 | 11.344 | -3.382 |
S.I.T.L.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 33 | 2,873 | 1,617 | -107.1059 | 42.14 | 298.15 | 0.508 | 11.515 | -3.433 |
P.V.G.L.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 67 | 32 | 1,101 | 254 | -102.0336 | 54.202 | 298.15 | 0.512 | 10.309 | -3.074 |
A.A.Y.P.Q | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 38 | 924 | 390 | -117.1007 | 28.588 | 298.15 | 0.661 | 10.442 | -3.113 |
A.I.L.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 78 | 35 | 3,751 | 1,667 | -112.54171 | 23.875 | 298.15 | 0.404 | 13.805 | -4.116 |
Meq.A.F.a.N | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 39 | 1,113 | 327 | -120.53207 | 55.486 | 298.15 | 0.217 | 9.502 | -2.833 |
A.MeA.V.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC1=O | 5 | 68 | 31 | 2,597 | 307 | -98.98104 | 12.271 | 298.15 | 0.278 | 13.889 | -4.141 |
I.A.S.N.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 73 | 35 | 1,920 | 557 | -112.7069 | 28.747 | 298.15 | 0.466 | 12.765 | -3.806 |
L.Y.S.Y.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 47 | 2,866 | 2,113 | -144.30379 | 6.08 | 298.15 | 0.576 | 12.579 | -3.75 |
P.MeF.L.F.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 96 | 49 | 3,981 | 1,252 | -142.63368 | 9.558 | 298.15 | 0.594 | 14.295 | -4.262 |
T.Mes.C.F.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 76 | 40 | 973 | 387 | -125.41206 | 39.472 | 298.15 | 0.684 | 9.52 | -2.838 |
L.A.S.F.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 74 | 37 | 1,460 | 260 | -113.75585 | 18.285 | 298.15 | 0.581 | 12.325 | -3.675 |
L.A.l.F.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 88 | 43 | 5,826 | 2,385 | -128.75877 | 31.816 | 298.15 | 0.543 | 14.289 | -4.26 |
Men.F.S.MeL.c | CC(C)C[C@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 81 | 41 | 1,538 | 507 | -127.67735 | 58.886 | 298.15 | 0.465 | 10.986 | -3.275 |
T.n.A.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 71 | 35 | 4,399 | 1,558 | -113.61187 | 17.438 | 298.15 | 0.621 | 12.857 | -3.833 |
N.I.F.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 43 | 6,672 | 3,329 | -133.03044 | 65.645 | 298.15 | 0.362 | 13.441 | -4.007 |
y.Y.T.l.MeG | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 5 | 85 | 44 | 4,053 | 2,029 | -134.64694 | 22.544 | 298.15 | 0.903 | 12.365 | -3.687 |
Y.Q.V.Q.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 41 | 838 | 431 | -127.77156 | 33.194 | 298.15 | 0.895 | 9.554 | -2.849 |
G.T.W.C.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 42 | 1,164 | 832 | -124.80995 | 12.19 | 298.15 | 0.7 | 10.085 | -3.007 |
N.Mel.Mev.F.Mey | CC(C)C[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 99 | 49 | 9,298 | 2,170 | -148.8272 | 20.535 | 298.15 | 0.577 | 14.512 | -4.327 |
N.L.G.A.c | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 61 | 31 | 1,829 | 818 | -99.22146 | 14.648 | 298.15 | 0.692 | 11.227 | -3.347 |
L.V.I.T.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 87 | 38 | 8,399 | 3,683 | -122.04737 | 10.928 | 298.15 | 0.714 | 14.212 | -4.237 |
G.s.T.Q.Y | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 70 | 38 | 318 | 166 | -119.90758 | 37.29 | 298.15 | 0.532 | 7.301 | -2.177 |
A.w.V.T.Mey | CC(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)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 46 | 3,184 | 1,355 | -138.31598 | 30.59 | 298.15 | 0.529 | 12.817 | -3.821 |
w.T.V.T.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 39 | 1,276 | 516 | -120.24488 | 37.906 | 298.15 | 0.396 | 8.986 | -2.679 |
Q.MeW.f.s.F | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 95 | 52 | 1,015 | 452 | -152.45117 | 20.986 | 298.15 | 0.85 | 10.315 | -3.075 |
Met.MeI.A.W.MeS | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 87 | 43 | 3,268 | 716 | -132.90983 | 55.167 | 298.15 | 0.307 | 12.87 | -3.837 |
Q.Y.A.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 87 | 45 | 1,358 | 506 | -136.16518 | 38.451 | 298.15 | 0.338 | 10.719 | -3.196 |
P.l.a.MeF.w | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC1=O | 5 | 90 | 46 | 4,432 | 1,783 | -135.4955 | 33.661 | 298.15 | 0.712 | 13.786 | -4.11 |
Y.S.C.S.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 5 | 78 | 44 | 1,338 | 1,211 | -132.94855 | 7.978 | 298.15 | 1.131 | 10.191 | -3.039 |
P.S.G.I.W | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 75 | 39 | 855 | 415 | -118.33176 | 21.754 | 298.15 | 0.803 | 10.086 | -3.007 |
A.L.MeL.A.N | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 75 | 35 | 3,914 | 834 | -111.81194 | 39.544 | 298.15 | 0.569 | 11.94 | -3.56 |
MeN.V.G.MeA.P | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)CNC1=O | 5 | 67 | 33 | 1,944 | 297 | -104.45992 | 31.086 | 298.15 | 0.421 | 12.33 | -3.676 |
Mey.S.Y.F.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 95 | 50 | 3,619 | 1,556 | -149.53266 | 8.467 | 298.15 | 0.781 | 13.565 | -4.044 |
V.V.F.C.P | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 38 | 1,329 | 427 | -116.10614 | 31.192 | 298.15 | 0.23 | 10.854 | -3.236 |
G.P.I.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 35 | 1,900 | 690 | -110.79728 | 42.668 | 298.15 | 0.576 | 11.431 | -3.408 |
Q.F.P.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 40 | 406 | 159 | -122.69087 | 41.156 | 298.15 | 0.551 | 7.171 | -2.138 |
F.S.F.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 43 | 786 | 166 | -129.81953 | 37.972 | 298.15 | 0.456 | 9.998 | -2.981 |
Y.MeT.MeT.t.S | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 41 | 2,139 | 702 | -131.04012 | 29.278 | 298.15 | 0.452 | 11.95 | -3.563 |
V.P.V.MeV.A | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 75 | 34 | 2,380 | 137 | -107.47274 | 29.849 | 298.15 | 0.424 | 13.573 | -4.047 |
q.S.I.q.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 74 | 37 | 934 | 272 | -119.20886 | 35.311 | 298.15 | 0.425 | 10.038 | -2.993 |
G.P.A.Q.Mey | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 38 | 1,531 | 767 | -117.09859 | 27.135 | 298.15 | 0.978 | 10.235 | -3.052 |
MeQ.Y.G.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 76 | 40 | 1,669 | 564 | -124.33444 | 30.692 | 298.15 | 0.532 | 9.635 | -2.873 |
N.G.L.L.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 70 | 34 | 1,239 | 501 | -109.54029 | 45.309 | 298.15 | 0.391 | 11.204 | -3.34 |
Mev.P.W.T.Mes | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 85 | 43 | 3,593 | 1,494 | -131.89321 | 16.095 | 298.15 | 0.481 | 13.388 | -3.992 |
N.y.Y.y.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 51 | 2,651 | 1,575 | -152.87841 | 15.146 | 298.15 | 0.942 | 12.53 | -3.736 |
Mel.L.L.Mec.A | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 84 | 37 | 13,050 | 5,993 | -118.06028 | 4.062 | 298.15 | 0.903 | 15.843 | -4.724 |
T.Mey.G.I.Y | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 3,981 | 1,447 | -134.64236 | 12.307 | 298.15 | 0.734 | 14.09 | -4.201 |
L.Q.P.l.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 38 | 1,162 | 426 | -121.20417 | 61.425 | 298.15 | 0.35 | 10.867 | -3.24 |
Mel.Meq.s.MeW.G | CC(C)C[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 5 | 87 | 44 | 2,492 | 752 | -135.33231 | 53.197 | 298.15 | 0.498 | 12.354 | -3.683 |
N.F.Q.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 43 | 240 | 189 | -133.44056 | 33.686 | 298.15 | 0.728 | 5.981 | -1.783 |
Q.P.C.N.l | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 38 | 1,248 | 634 | -120.54579 | 19.405 | 298.15 | 0.946 | 10.791 | -3.217 |
F.A.F.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 40 | 3,258 | 1,519 | -119.33432 | 19.7 | 298.15 | 0.72 | 13.228 | -3.944 |
W.N.F.F.P | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 51 | 549 | 317 | -147.37929 | 20.63 | 298.15 | 0.744 | 8.384 | -2.5 |
Mes.Meq.I.N.W | 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](CC(N)=O)NC1=O | 5 | 91 | 47 | 3,930 | 1,376 | -144.99703 | 32.857 | 298.15 | 0.665 | 12.172 | -3.629 |
C.MeN.C.P.Q | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]1CC(N)=O | 5 | 70 | 37 | 359 | 207 | -117.45708 | 47.066 | 298.15 | 0.871 | 6.598 | -1.967 |
S.N.P.F.P | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 39 | 24 | 15 | -119.24417 | 63.786 | 298.15 | 0.229 | 3.037 | -0.905 |
I.F.S.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 89 | 44 | 3,100 | 1,124 | -132.81865 | 32.049 | 298.15 | 0.394 | 12.492 | -3.725 |
W.Q.A.F.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 48 | 410 | 233 | -143.16001 | 34.353 | 298.15 | 0.544 | 7.502 | -2.237 |
Mef.Y.P.Y.G | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 5 | 86 | 47 | 1,925 | 562 | -138.12074 | 7.864 | 298.15 | 0.79 | 12.937 | -3.857 |
G.Y.P.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 72 | 39 | 505 | 156 | -115.99056 | 19.493 | 298.15 | 0.832 | 10.162 | -3.03 |
S.S.Mes.V.A | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 62 | 31 | 1,752 | 663 | -101.67101 | 56.063 | 298.15 | 0.612 | 9.821 | -2.928 |
C.I.f.P.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 78 | 39 | 2,360 | 1,040 | -118.26424 | 4.605 | 298.15 | 0.802 | 13.376 | -3.988 |
C.W.W.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N1 | 5 | 77 | 44 | 1,387 | 1,374 | -129.38332 | 11.027 | 298.15 | 1.536 | 9.529 | -2.841 |
Y.A.q.q.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 87 | 44 | 1,045 | 156 | -137.27734 | 55.313 | 298.15 | 0.267 | 11.242 | -3.352 |
L.V.N.G.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 39 | 3,735 | 1,885 | -121.2729 | 17.546 | 298.15 | 0.723 | 12.589 | -3.753 |
MeT.N.Q.MeT.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 75 | 38 | 1,219 | 201 | -123.27656 | 56.443 | 298.15 | 0.204 | 9.708 | -2.894 |
l.Q.N.T.T | 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](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 39 | 1,089 | 260 | -126.44691 | 71.121 | 298.15 | 0.268 | 9.894 | -2.95 |
F.Q.C.N.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 81 | 42 | 2,211 | 1,086 | -130.10599 | 26.859 | 298.15 | 0.462 | 10.981 | -3.274 |
S.P.N.V.P | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 35 | 688 | 243 | -110.68882 | 15.672 | 298.15 | 0.631 | 10.164 | -3.03 |
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