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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
I.I.F.L.Met.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 105 | 49 | 8,365 | 2,517 | -153.01609 | 13.773 | 298.15 | 0.669 | 15.322 | -4.568 |
Mec.F.S.P.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 102 | 53 | 3,606 | 2,065 | -158.80311 | 19.862 | 298.15 | 0.85 | 12.448 | -3.711 |
P.MeC.t.L.Y.C | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 47 | 3,721 | 2,283 | -146.66555 | 15.525 | 298.15 | 0.834 | 13.032 | -3.886 |
Y.Q.C.N.P.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 101 | 56 | 924 | 781 | -168.65002 | 11.247 | 298.15 | 0.878 | 8.661 | -2.582 |
Mei.F.I.I.Y.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 115 | 55 | 7,338 | 2,942 | -168.73547 | 32.18 | 298.15 | 0.46 | 13.664 | -4.074 |
Mec.I.A.V.C.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 6 | 90 | 44 | 4,324 | 2,174 | -136.36366 | 21.703 | 298.15 | 0.634 | 14.302 | -4.264 |
S.Q.L.T.F.MeS | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 95 | 48 | 2,173 | 834 | -151.73061 | 17.096 | 298.15 | 0.554 | 13.052 | -3.892 |
Y.f.Q.Mes.L.C | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 102 | 53 | 2,330 | 1,106 | -162.64983 | 17.226 | 298.15 | 0.602 | 12.627 | -3.765 |
A.Y.F.A.A.C | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 6 | 82 | 44 | 1,438 | 626 | -133.08465 | 20.698 | 298.15 | 0.638 | 12.085 | -3.603 |
c.G.T.MeQ.A.F | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 82 | 43 | 657 | 252 | -134.18307 | 44.624 | 298.15 | 0.402 | 9.705 | -2.893 |
F.S.V.P.N.c | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 86 | 45 | 902 | 388 | -139.50576 | 45.347 | 298.15 | 0.619 | 9.275 | -2.765 |
A.P.MeI.C.Y.W | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 102 | 53 | 3,195 | 1,443 | -158.81623 | 17.058 | 298.15 | 0.769 | 13.253 | -3.952 |
MeY.P.F.MeI.n.Mec | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 108 | 55 | 3,488 | 422 | -167.07189 | 34.566 | 298.15 | 0.596 | 12.78 | -3.81 |
V.Y.P.W.F.Meq | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 115 | 61 | 4,351 | 2,397 | -180.12602 | 10.437 | 298.15 | 0.64 | 13.322 | -3.972 |
N.T.Mev.l.s.l | CC(C)C[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 96 | 45 | 4,413 | 1,514 | -145.44383 | 72.897 | 298.15 | 0.215 | 13.784 | -4.11 |
Y.A.Y.C.N.q | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 94 | 52 | 948 | 519 | -159.66351 | 41.093 | 298.15 | 0.522 | 8.447 | -2.519 |
V.V.P.L.C.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 6 | 87 | 41 | 3,415 | 1,213 | -129.96884 | 57.401 | 298.15 | 0.489 | 11.067 | -3.3 |
A.W.S.F.S.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 83 | 46 | 643 | 381 | -138.46215 | 25.17 | 298.15 | 0.579 | 8.237 | -2.456 |
V.T.Q.S.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 91 | 45 | 865 | 202 | -145.61591 | 50.991 | 298.15 | 0.239 | 10.887 | -3.246 |
F.G.y.V.W.W | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 112 | 62 | 1,400 | 528 | -178.27424 | 56.968 | 298.15 | 0.555 | 10.244 | -3.054 |
V.N.Q.W.F.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 105 | 56 | 1,148 | 408 | -167.65597 | 50.896 | 298.15 | 0.559 | 8.955 | -2.67 |
f.Y.P.A.A.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 89 | 47 | 1,844 | 547 | -140.48636 | 11.518 | 298.15 | 0.699 | 12.774 | -3.809 |
G.s.G.C.G.s | O=C1CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CS)N1 | 6 | 54 | 30 | 468 | 467 | -97.84514 | 11.948 | 298.15 | 1.294 | 8.559 | -2.552 |
Y.A.MeF.A.l.C | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 94 | 48 | 3,620 | 1,608 | -145.75164 | 11.616 | 298.15 | 0.639 | 13.41 | -3.998 |
P.A.P.L.P.A | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 81 | 39 | 1,456 | 294 | -121.45217 | 40.423 | 298.15 | 0.625 | 11.581 | -3.453 |
MeS.A.L.A.G.F | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 80 | 40 | 2,391 | 558 | -124.43666 | 5.204 | 298.15 | 0.378 | 13.181 | -3.93 |
W.Meq.Q.P.F.G | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 6 | 102 | 55 | 1,166 | 503 | -164.49012 | 20.586 | 298.15 | 1.149 | 10.548 | -3.145 |
Y.P.S.T.C.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 6 | 82 | 44 | 1,056 | 825 | -138.06203 | 10.545 | 298.15 | 1.113 | 10.382 | -3.095 |
P.I.S.N.N.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 79 | 41 | 799 | 425 | -131.02556 | 22.313 | 298.15 | 0.564 | 9.236 | -2.754 |
L.T.MeL.MeI.p.Met | 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](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 6 | 108 | 48 | 7,701 | 1,669 | -153.76156 | 30.919 | 298.15 | 0.821 | 13.678 | -4.078 |
a.S.a.L.I.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 89 | 42 | 3,917 | 1,049 | -135.04893 | 25.775 | 298.15 | 0.615 | 12.109 | -3.61 |
W.L.Y.MeQ.S.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 112 | 59 | 3,522 | 1,926 | -179.97275 | 22.723 | 298.15 | 0.632 | 12.735 | -3.797 |
C.I.MeG.L.Q.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN(C)C1=O | 6 | 93 | 45 | 2,669 | 657 | -143.88943 | 48.779 | 298.15 | 0.443 | 12.821 | -3.823 |
P.T.W.Q.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 104 | 52 | 2,157 | 991 | -159.84025 | 73.712 | 298.15 | 0.331 | 11.454 | -3.415 |
Met.Met.C.V.p.Met | CC(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]([C@H](C)O)N(C)C(=O)[C@H]2CCCN2C1=O | 6 | 92 | 44 | 2,819 | 536 | -142.0816 | 56.338 | 298.15 | 0.338 | 12.052 | -3.593 |
N.Y.p.N.P.C | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 88 | 48 | 515 | 423 | -148.17523 | 8.955 | 298.15 | 0.914 | 9.236 | -2.754 |
S.a.Q.Mev.T.Met | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 88 | 43 | 1,634 | 375 | -140.01397 | 52.486 | 298.15 | 0.377 | 10.602 | -3.161 |
S.MeT.F.P.F.Meq | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 102 | 53 | 3,440 | 1,307 | -161.54189 | 30.831 | 298.15 | 0.641 | 11.705 | -3.49 |
S.Y.V.A.G.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 6 | 87 | 43 | 2,979 | 1,266 | -134.84372 | 32.895 | 298.15 | 0.446 | 11.384 | -3.394 |
T.Mei.MeS.i.C.MeY | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 6 | 104 | 50 | 8,324 | 3,709 | -157.98512 | 34.028 | 298.15 | 0.498 | 14.142 | -4.216 |
G.Q.W.W.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 6 | 110 | 62 | 1,327 | 826 | -180.77701 | 7.65 | 298.15 | 0.995 | 10.622 | -3.167 |
T.G.G.T.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 82 | 42 | 1,293 | 466 | -132.58072 | 42.229 | 298.15 | 0.506 | 10.783 | -3.215 |
Y.V.Men.Men.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 114 | 59 | 4,165 | 1,399 | -179.07724 | 41.5 | 298.15 | 0.586 | 13.266 | -3.955 |
L.I.C.q.V.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 98 | 45 | 4,298 | 1,386 | -143.73262 | 67.067 | 298.15 | 0.215 | 14.655 | -4.369 |
MeT.L.S.I.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 102 | 47 | 4,709 | 1,127 | -151.77999 | 84.07 | 298.15 | 0.148 | 14.565 | -4.343 |
I.Y.P.C.G.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 91 | 45 | 1,761 | 765 | -139.35369 | 35.18 | 298.15 | 0.407 | 11.756 | -3.505 |
N.MeF.A.MeS.MeF.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 94 | 49 | 2,735 | 362 | -148.9843 | 53.952 | 298.15 | 0.278 | 11.361 | -3.387 |
T.MeW.T.Q.Mei.P | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 108 | 54 | 2,021 | 474 | -167.07049 | 30.903 | 298.15 | 0.573 | 11.313 | -3.373 |
s.Y.A.S.s.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 75 | 41 | 1,367 | 1,031 | -130.38483 | 10.237 | 298.15 | 0.995 | 10.616 | -3.165 |
W.Q.C.Q.Q.T | 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)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 100 | 54 | 888 | 665 | -167.58855 | 14.171 | 298.15 | 1.072 | 9.659 | -2.88 |
V.L.Meq.y.F.MeF | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 119 | 60 | 4,558 | 881 | -179.728 | 30.747 | 298.15 | 0.388 | 12.9 | -3.846 |
L.T.P.N.A.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 91 | 46 | 1,966 | 709 | -142.59411 | 29.545 | 298.15 | 0.467 | 12.336 | -3.678 |
P.Y.I.L.S.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](CO)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 94 | 46 | 2,237 | 1,101 | -143.33785 | 40.11 | 298.15 | 0.497 | 11.675 | -3.481 |
q.P.w.t.Mei.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 6 | 107 | 53 | 2,507 | 454 | -163.00917 | 46.73 | 298.15 | 0.446 | 11.828 | -3.527 |
I.L.S.T.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 98 | 49 | 4,411 | 2,643 | -152.15449 | 9.609 | 298.15 | 0.793 | 13.012 | -3.879 |
T.V.f.C.Q.Q | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 95 | 49 | 1,697 | 749 | -153.3487 | 42.212 | 298.15 | 0.463 | 11.187 | -3.335 |
I.T.A.l.MeS.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 90 | 42 | 3,812 | 1,307 | -134.77085 | 33.327 | 298.15 | 0.472 | 12.601 | -3.757 |
V.MeA.G.C.f.MeA | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)N(C)C1=O | 6 | 80 | 40 | 1,955 | 397 | -123.61832 | 55.184 | 298.15 | 0.326 | 12.107 | -3.61 |
P.MeQ.W.Mey.Q.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 123 | 67 | 3,622 | 1,857 | -197.5296 | 31.014 | 298.15 | 0.905 | 11.099 | -3.309 |
Y.Y.MeG.N.Q.P | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 6 | 97 | 53 | 1,101 | 667 | -161.73195 | 27.285 | 298.15 | 0.783 | 9.562 | -2.851 |
s.MeT.s.C.Mec.P | C[C@@H](O)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N1C | 6 | 78 | 40 | 1,215 | 642 | -129.49429 | 22.231 | 298.15 | 0.567 | 10.733 | -3.2 |
C.Y.MeY.s.C.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 6 | 99 | 55 | 1,147 | 844 | -166.60423 | 11.188 | 298.15 | 0.713 | 10.297 | -3.07 |
w.L.N.P.Q.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 112 | 60 | 1,470 | 725 | -178.57453 | 10.801 | 298.15 | 0.726 | 11.217 | -3.344 |
G.Mec.S.C.MeL.V | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N(C)[C@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 81 | 39 | 4,293 | 2,055 | -125.53403 | 21.283 | 298.15 | 0.437 | 12.082 | -3.602 |
A.L.F.Q.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 52 | 3,590 | 324 | -157.59653 | 36.935 | 298.15 | 0.455 | 14.547 | -4.337 |
T.C.V.Y.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 101 | 51 | 3,303 | 1,478 | -156.15373 | 42.107 | 298.15 | 0.511 | 12.471 | -3.718 |
I.A.W.L.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 6 | 112 | 55 | 7,932 | 3,833 | -166.08099 | 10.622 | 298.15 | 0.718 | 14.541 | -4.335 |
MeS.t.Mey.P.P.MeT | C[C@H](O)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 97 | 49 | 4,492 | 1,657 | -153.61981 | 38.506 | 298.15 | 0.753 | 12.832 | -3.826 |
Y.N.V.N.P.Y | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 100 | 54 | 1,530 | 775 | -164.9038 | 20.561 | 298.15 | 0.621 | 10.96 | -3.268 |
Q.L.C.Mev.MeN.A | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 6 | 93 | 45 | 4,491 | 1,046 | -143.88681 | 33.585 | 298.15 | 0.488 | 13.223 | -3.942 |
T.Mel.Mel.T.A.N | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 96 | 45 | 3,055 | 457 | -145.44754 | 40.732 | 298.15 | 0.213 | 13.182 | -3.93 |
I.G.C.MeA.Y.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 85 | 43 | 2,721 | 1,219 | -134.91706 | 19.435 | 298.15 | 0.43 | 12.296 | -3.666 |
A.P.F.V.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 6 | 90 | 44 | 5,214 | 1,588 | -136.091 | 13.658 | 298.15 | 0.75 | 13.069 | -3.897 |
A.Y.V.Mei.I.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 102 | 49 | 4,056 | 1,030 | -153.11227 | 65.36 | 298.15 | 0.273 | 14.197 | -4.233 |
Q.C.F.L.Q.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 95 | 49 | 1,751 | 596 | -153.34789 | 27.268 | 298.15 | 0.74 | 10.797 | -3.219 |
Mew.MeF.MeF.I.MeY.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 130 | 67 | 8,113 | 2,099 | -196.75208 | 33.58 | 298.15 | 0.599 | 14.743 | -4.396 |
S.S.G.Q.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 85 | 44 | 1,232 | 560 | -138.16389 | 31.703 | 298.15 | 0.56 | 9.533 | -2.842 |
L.I.Y.Mew.Mew.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](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 132 | 66 | 7,633 | 3,542 | -195.04462 | 22 | 298.15 | 0.577 | 15.36 | -4.58 |
S.C.N.Q.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 86 | 45 | 794 | 388 | -144.94956 | 41.423 | 298.15 | 0.683 | 8.406 | -2.506 |
V.W.Y.Y.I.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 115 | 60 | 4,450 | 2,217 | -178.79485 | 29.373 | 298.15 | 0.479 | 12.054 | -3.594 |
Mec.F.N.L.T.Mec | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 95 | 48 | 5,955 | 2,111 | -150.09377 | 11.555 | 298.15 | 0.8 | 14.388 | -4.29 |
Y.P.q.P.S.P | NC(=O)CC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 6 | 91 | 48 | 595 | 414 | -147.81772 | 18.78 | 298.15 | 1.019 | 8.117 | -2.42 |
A.P.P.S.N.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 74 | 39 | 505 | 275 | -123.60931 | 29.784 | 298.15 | 0.868 | 7.498 | -2.236 |
P.MeN.V.P.t.Meq | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 95 | 47 | 2,746 | 575 | -149.01571 | 38.173 | 298.15 | 0.287 | 11.499 | -3.428 |
MeQ.G.N.MeN.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 91 | 46 | 1,899 | 536 | -148.0369 | 32.512 | 298.15 | 0.258 | 12.449 | -3.712 |
G.Y.V.A.f.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 81 | 43 | 951 | 431 | -129.83621 | 12.017 | 298.15 | 0.416 | 11.914 | -3.552 |
Y.Q.Y.P.Y.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 114 | 63 | 1,970 | 1,482 | -185.92583 | 11.818 | 298.15 | 0.827 | 11.771 | -3.51 |
Q.Mes.P.Mef.N.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 104 | 52 | 1,241 | 190 | -161.75274 | 75.808 | 298.15 | 0.1 | 11.853 | -3.534 |
S.S.S.T.Y.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 92 | 51 | 766 | 491 | -157.00126 | 17.874 | 298.15 | 0.618 | 9.048 | -2.698 |
L.S.C.MeS.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 90 | 42 | 3,122 | 1,377 | -135.85664 | 48.17 | 298.15 | 0.396 | 12.142 | -3.62 |
Mel.T.MeN.l.Mel.a | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N1C | 6 | 104 | 47 | 12,167 | 3,434 | -150.87501 | 26.017 | 298.15 | 0.633 | 15.918 | -4.746 |
P.C.Mef.L.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 96 | 46 | 5,694 | 1,576 | -141.61121 | 18.577 | 298.15 | 0.838 | 13.873 | -4.136 |
G.L.F.Men.V.q | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 48 | 2,492 | 864 | -149.19952 | 67.043 | 298.15 | 0.254 | 12.481 | -3.721 |
N.V.I.S.S.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 81 | 40 | 1,146 | 247 | -129.6086 | 48.071 | 298.15 | 0.311 | 12.207 | -3.64 |
I.C.MeY.MeI.C.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 6 | 98 | 48 | 5,636 | 2,633 | -150.01592 | 16.137 | 298.15 | 0.629 | 13.288 | -3.962 |
MeW.Y.F.MeV.P.MeW | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 128 | 68 | 5,175 | 1,461 | -196.24594 | 24.485 | 298.15 | 0.71 | 14.847 | -4.427 |
S.I.Q.l.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 106 | 53 | 2,681 | 419 | -161.65945 | 37.778 | 298.15 | 0.574 | 13.208 | -3.938 |
W.Y.C.G.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 96 | 51 | 1,586 | 1,023 | -152.48544 | 21.702 | 298.15 | 0.852 | 10.461 | -3.119 |
G.Y.V.L.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 96 | 46 | 2,774 | 1,098 | -144.35003 | 45.776 | 298.15 | 0.342 | 12.376 | -3.69 |
V.V.V.Y.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 6 | 99 | 47 | 3,469 | 1,499 | -147.5167 | 34.744 | 298.15 | 0.329 | 13.66 | -4.073 |
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