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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
T.G.i.C.T | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 65 | 32 | 1,320 | 455 | -104.02606 | 14.547 | 298.15 | 0.462 | 11.426 | -3.407 |
C.F.P.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 2,397 | 1,668 | -135.56777 | 23.357 | 298.15 | 0.874 | 11.193 | -3.337 |
N.MeQ.MeY.P.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 89 | 46 | 2,378 | 851 | -143.48469 | 36.634 | 298.15 | 0.49 | 11.389 | -3.396 |
L.L.N.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 93 | 41 | 9,420 | 3,673 | -130.80996 | 65.81 | 298.15 | 0.233 | 15.536 | -4.632 |
A.A.I.MeQ.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 70 | 34 | 2,730 | 730 | -109.53937 | 39.306 | 298.15 | 0.458 | 11.771 | -3.509 |
Y.S.P.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 40 | 845 | 378 | -124.33148 | 38.699 | 298.15 | 0.703 | 8.816 | -2.629 |
I.T.I.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 90 | 39 | 7,441 | 3,336 | -125.21257 | 60.819 | 298.15 | 0.334 | 14.628 | -4.361 |
A.s.MeQ.s.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 63 | 33 | 1,313 | 702 | -107.35009 | 23 | 298.15 | 0.661 | 9.5 | -2.832 |
I.L.F.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 83 | 40 | 2,358 | 1,001 | -123.25479 | 27.579 | 298.15 | 0.491 | 12.126 | -3.615 |
Q.F.T.F.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 47 | 646 | 271 | -142.6502 | 37.975 | 298.15 | 0.617 | 8.926 | -2.661 |
L.A.N.MeY.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 86 | 42 | 5,291 | 2,285 | -130.7751 | 28.737 | 298.15 | 0.504 | 13.683 | -4.079 |
p.L.MeL.Mec.Mey | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 93 | 44 | 9,037 | 2,125 | -136.00786 | 26.651 | 298.15 | 0.804 | 15.371 | -4.583 |
L.V.S.P.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 37 | 1,453 | 614 | -118.03213 | 64.105 | 298.15 | 0.219 | 10.343 | -3.084 |
Meq.MeL.MeF.Men.MeF | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 105 | 52 | 5,251 | 1,020 | -157.57904 | 77.215 | 298.15 | 0.213 | 13.588 | -4.051 |
Meq.W.T.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 93 | 46 | 2,418 | 926 | -141.67711 | 84.143 | 298.15 | 0.08 | 13.444 | -4.008 |
q.MeT.T.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 42 | 573 | 61 | -132.5738 | 72.15 | 298.15 | 0.291 | 10.708 | -3.193 |
G.Y.A.Q.q | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 39 | 308 | 191 | -121.44066 | 26.714 | 298.15 | 0.609 | 8.224 | -2.452 |
I.MeC.P.S.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C1=O | 5 | 72 | 36 | 1,508 | 658 | -114.9378 | 38.342 | 298.15 | 0.489 | 10.014 | -2.986 |
A.C.I.Q.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 35 | 2,692 | 753 | -111.88909 | 11.001 | 298.15 | 0.974 | 13.476 | -4.018 |
A.F.G.I.C | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 34 | 3,066 | 1,488 | -104.44347 | 24.399 | 298.15 | 0.963 | 12.909 | -3.849 |
I.T.S.Mei.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 77 | 36 | 3,455 | 1,037 | -116.68955 | 31.356 | 298.15 | 0.558 | 12.662 | -3.775 |
C.G.y.q.MeA | C[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 69 | 37 | 1,042 | 496 | -115.02322 | 14.652 | 298.15 | 0.62 | 11.135 | -3.32 |
Q.G.T.N.Y | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 40 | 822 | 438 | -125.50698 | 7.235 | 298.15 | 0.619 | 10.046 | -2.995 |
N.L.G.L.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 34 | 950 | 418 | -109.53927 | 61.764 | 298.15 | 0.242 | 10.492 | -3.128 |
Q.C.Mec.MeS.V | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 36 | 2,204 | 770 | -116.03251 | 23.549 | 298.15 | 0.434 | 11.556 | -3.445 |
MeI.C.C.Mey.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 79 | 40 | 3,160 | 1,667 | -125.33144 | 25.272 | 298.15 | 0.901 | 12.217 | -3.643 |
Q.A.G.f.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 70 | 36 | 747 | 272 | -110.86651 | 40.045 | 298.15 | 0.217 | 10.466 | -3.12 |
s.A.V.G.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 65 | 34 | 1,942 | 836 | -106.17398 | 12.523 | 298.15 | 0.51 | 12.833 | -3.826 |
L.P.V.Y.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 39 | 2,590 | 620 | -120.10342 | 30.02 | 298.15 | 0.511 | 12.804 | -3.818 |
Mey.S.MeI.MeI.Mec | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 93 | 44 | 5,901 | 2,112 | -137.90543 | 18.864 | 298.15 | 0.696 | 13.963 | -4.163 |
C.MeA.Q.Men.S | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 69 | 36 | 778 | 239 | -116.11653 | 41.22 | 298.15 | 0.429 | 9.427 | -2.811 |
C.V.P.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 35 | 1,695 | 479 | -111.62042 | 25.394 | 298.15 | 0.555 | 12.709 | -3.789 |
Men.Mes.MeY.W.Men | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 5 | 96 | 52 | 3,551 | 1,036 | -157.62302 | 30.589 | 298.15 | 0.716 | 12.556 | -3.743 |
P.L.W.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 92 | 44 | 3,874 | 1,851 | -133.26977 | 74.397 | 298.15 | 0.26 | 12.582 | -3.751 |
Mew.G.A.V.a | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC1=O | 5 | 70 | 36 | 1,409 | 329 | -108.94572 | 41.476 | 298.15 | 0.279 | 11.943 | -3.561 |
V.F.A.P.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 37 | 1,317 | 211 | -112.86007 | 52.207 | 298.15 | 0.322 | 11.542 | -3.441 |
L.A.G.A.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 70 | 36 | 2,084 | 807 | -108.94345 | 34.003 | 298.15 | 0.835 | 12.155 | -3.624 |
A.MeI.F.N.MeS | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1C | 5 | 80 | 40 | 2,790 | 535 | -124.42435 | 38.156 | 298.15 | 0.387 | 12.993 | -3.874 |
V.A.Mey.S.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 5 | 85 | 45 | 1,610 | 712 | -135.14274 | 38.618 | 298.15 | 0.54 | 11.466 | -3.419 |
A.S.F.S.T | 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 | 66 | 35 | 774 | 283 | -110.22877 | 30.174 | 298.15 | 0.485 | 9.633 | -2.872 |
T.G.L.MeW.MeV | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 86 | 42 | 3,182 | 506 | -128.84716 | 61.83 | 298.15 | 0.444 | 12.732 | -3.796 |
MeC.MeC.N.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C1=O | 5 | 68 | 34 | 2,425 | 863 | -108.80107 | 18.714 | 298.15 | 0.358 | 12.176 | -3.63 |
V.N.Mes.P.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 36 | 2,238 | 756 | -113.85167 | 17.173 | 298.15 | 0.946 | 11.766 | -3.508 |
C.y.P.Mef.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 5 | 83 | 44 | 2,535 | 1,403 | -130.8961 | 9.088 | 298.15 | 0.95 | 12.521 | -3.733 |
T.Mey.l.T.MeQ | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 45 | 1,955 | 841 | -142.07575 | 58.35 | 298.15 | 0.278 | 11.799 | -3.518 |
MeQ.Mev.C.MeN.Mes | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 81 | 40 | 2,870 | 690 | -128.78529 | 37.739 | 298.15 | 0.509 | 12.242 | -3.65 |
W.L.L.Q.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 99 | 50 | 4,654 | 2,690 | -149.32796 | 41.847 | 298.15 | 0.545 | 13.384 | -3.991 |
N.N.N.Y.P | NC(=O)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](CC(N)=O)NC1=O | 5 | 77 | 43 | 405 | 304 | -133.25595 | 16.345 | 298.15 | 0.973 | 8.238 | -2.456 |
F.C.L.T.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 46 | 2,461 | 1,343 | -137.47828 | 12.142 | 298.15 | 0.759 | 12.95 | -3.861 |
Mei.P.Mei.V.Y | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 95 | 44 | 8,594 | 2,103 | -135.93377 | 5.267 | 298.15 | 0.654 | 15.882 | -4.735 |
N.MeI.I.L.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 95 | 45 | 6,884 | 3,465 | -140.27226 | 44.353 | 298.15 | 0.645 | 13.65 | -4.07 |
V.I.V.N.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 36 | 2,225 | 612 | -115.05569 | 78.672 | 298.15 | 0.361 | 11.094 | -3.308 |
T.G.I.I.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 66 | 31 | 3,615 | 1,654 | -99.87197 | 20.388 | 298.15 | 0.538 | 13.051 | -3.891 |
F.f.Y.A.f | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 91 | 50 | 2,750 | 1,389 | -143.61464 | 14.281 | 298.15 | 0.683 | 11.779 | -3.512 |
G.MeW.P.Q.C | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 76 | 41 | 983 | 630 | -124.00966 | 13.553 | 298.15 | 0.962 | 9.378 | -2.796 |
V.Mel.T.Mes.V | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 82 | 37 | 3,112 | 550 | -119.78284 | 52.106 | 298.15 | 0.506 | 12.723 | -3.793 |
P.V.P.Q.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 37 | 164 | 25 | -115.12706 | 42.089 | 298.15 | 0.592 | 8.069 | -2.406 |
Mef.V.Men.a.MeL | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N1C | 5 | 88 | 42 | 3,219 | 274 | -129.86776 | 48.147 | 298.15 | 0.255 | 13.497 | -4.024 |
T.S.L.S.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 33 | 619 | 271 | -108.0877 | 58.717 | 298.15 | 0.325 | 8.691 | -2.591 |
C.Q.f.c.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 79 | 43 | 818 | 531 | -129.08394 | 16.284 | 298.15 | 1.002 | 9.715 | -2.896 |
Q.N.I.L.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 83 | 41 | 1,098 | 279 | -131.13915 | 50.568 | 298.15 | 0.378 | 11.348 | -3.383 |
F.N.T.L.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 89 | 43 | 4,432 | 1,436 | -133.93086 | 49.603 | 298.15 | 0.475 | 12.262 | -3.656 |
Mev.P.Q.Y.F | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 91 | 47 | 3,362 | 1,575 | -141.48805 | 8.966 | 298.15 | 0.611 | 12.785 | -3.812 |
T.Men.F.F.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 85 | 45 | 3,828 | 1,920 | -136.22852 | 20.752 | 298.15 | 0.751 | 13.189 | -3.932 |
W.S.G.Q.Y | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 45 | 251 | 197 | -135.30545 | 37.984 | 298.15 | 1.035 | 6.769 | -2.018 |
Men.Q.MeL.MeY.W | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 104 | 54 | 4,024 | 1,640 | -163.0657 | 10.775 | 298.15 | 0.549 | 13.206 | -3.937 |
A.L.MeC.Mef.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 85 | 40 | 5,090 | 1,130 | -123.45401 | 25.434 | 298.15 | 0.526 | 14.613 | -4.357 |
MeS.V.Mew.P.F | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 91 | 47 | 2,762 | 912 | -139.55667 | 51.491 | 298.15 | 0.393 | 11.587 | -3.455 |
Q.T.W.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)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 | 90 | 45 | 2,252 | 448 | -138.51215 | 36.655 | 298.15 | 0.676 | 13.13 | -3.915 |
Q.MeN.T.Q.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 41 | 978 | 362 | -132.93598 | 46.421 | 298.15 | 0.579 | 9.861 | -2.94 |
Mei.N.Mei.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)CC)N(C)C1=O | 5 | 87 | 39 | 4,236 | 273 | -124.47643 | 33.117 | 298.15 | 0.446 | 14.875 | -4.435 |
Y.MeV.T.P.Meq | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 88 | 44 | 2,815 | 659 | -137.00315 | 51.237 | 298.15 | 0.437 | 10.583 | -3.155 |
MeF.P.W.w.Men | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1CC(N)=O | 5 | 102 | 56 | 2,893 | 1,486 | -161.44874 | 15.749 | 298.15 | 0.886 | 11.878 | -3.541 |
Q.C.C.MeF.w | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 86 | 47 | 1,921 | 1,391 | -139.98975 | 21.928 | 298.15 | 1.087 | 10.215 | -3.046 |
T.A.F.P.Men | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 39 | 1,403 | 408 | -120.25493 | 26.101 | 298.15 | 0.471 | 11.471 | -3.42 |
G.Q.L.Met.p | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 74 | 36 | 1,674 | 503 | -114.86123 | 35.91 | 298.15 | 0.653 | 10.907 | -3.252 |
A.C.MeT.MeT.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 66 | 33 | 1,214 | 211 | -107.27546 | 83.849 | 298.15 | 0.28 | 9.317 | -2.778 |
C.w.T.Met.F | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 86 | 46 | 1,598 | 840 | -138.38145 | 32.003 | 298.15 | 0.723 | 10.913 | -3.254 |
F.A.Y.P.G | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 39 | 982 | 444 | -115.98886 | 15.214 | 298.15 | 0.875 | 11.037 | -3.291 |
T.Q.L.I.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 44 | 4,252 | 2,066 | -138.01101 | 19.79 | 298.15 | 0.711 | 13.645 | -4.068 |
T.G.MeV.s.Met | CC(C)[C@H]1C(=O)N[C@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C | 5 | 68 | 33 | 3,317 | 929 | -108.00714 | 27.533 | 298.15 | 0.532 | 12.696 | -3.785 |
V.P.s.S.y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 38 | 1,562 | 667 | -118.73291 | 35.76 | 298.15 | 0.727 | 10.095 | -3.01 |
S.MeW.MeT.MeG.MeF | C[C@@H](O)[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 88 | 46 | 2,868 | 586 | -138.28752 | 52.823 | 298.15 | 0.307 | 12.717 | -3.792 |
Y.q.Y.Mes.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 48 | 2,896 | 1,751 | -147.47432 | 20.077 | 298.15 | 0.58 | 11.166 | -3.329 |
T.F.G.I.MeY | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 84 | 43 | 4,359 | 1,410 | -130.56581 | 17.807 | 298.15 | 0.588 | 13.776 | -4.107 |
Y.C.Q.Q.MeF | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 89 | 48 | 1,635 | 934 | -145.90875 | 8.006 | 298.15 | 0.52 | 11.521 | -3.435 |
S.Y.N.Mef.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 88 | 46 | 4,241 | 2,272 | -140.22626 | 8.26 | 298.15 | 0.685 | 13.388 | -3.992 |
Mec.V.T.Mec.G | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 65 | 32 | 2,916 | 683 | -103.20694 | 40.406 | 298.15 | 0.523 | 12.602 | -3.757 |
f.C.MeQ.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 84 | 42 | 2,353 | 1,019 | -130.84832 | 49.109 | 298.15 | 0.625 | 11.636 | -3.469 |
MeN.S.C.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 69 | 35 | 759 | 273 | -113.68468 | 39.971 | 298.15 | 0.299 | 9.217 | -2.748 |
s.A.P.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 65 | 32 | 1,590 | 677 | -102.92911 | 43.332 | 298.15 | 0.66 | 10.342 | -3.083 |
MeN.MeN.W.G.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CC(N)=O | 5 | 89 | 50 | 1,351 | 820 | -147.73245 | 15.972 | 298.15 | 0.704 | 10.368 | -3.091 |
MeS.S.N.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 5 | 64 | 34 | 456 | 163 | -112.23366 | 73.168 | 298.15 | 0.445 | 6.478 | -1.931 |
MeT.Y.w.w.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 105 | 56 | 1,679 | 766 | -164.11259 | 41.012 | 298.15 | 0.237 | 11.361 | -3.387 |
N.I.G.A.V | 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)NC(=O)CNC1=O | 5 | 66 | 32 | 1,994 | 575 | -102.30671 | 12.904 | 298.15 | 0.206 | 11.803 | -3.519 |
A.L.Q.MeA.P | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 35 | 2,179 | 607 | -110.80053 | 28.506 | 298.15 | 0.488 | 12.593 | -3.755 |
Q.MeS.G.Mey.P | CN1C(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 76 | 40 | 766 | 356 | -124.32698 | 37.319 | 298.15 | 0.436 | 8.35 | -2.49 |
Mef.G.N.P.G | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]1Cc1ccccc1 | 5 | 65 | 35 | 209 | 83 | -106.68466 | 49.296 | 298.15 | 0.475 | 6.554 | -1.954 |
s.s.c.W.s | O=C1N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CS)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 68 | 38 | 988 | 982 | -118.04597 | 7.374 | 298.15 | 1.198 | 9.194 | -2.741 |
I.F.I.F.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 46 | 3,769 | 1,252 | -138.4169 | 24.124 | 298.15 | 0.678 | 14.138 | -4.215 |
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