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.A.Y.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 61 | 31 | 1,382 | 480 | -96.50175 | 28.158 | 298.15 | 0.522 | 11.54 | -3.441 |
C.N.Y.p | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 33 | 1,358 | 1,041 | -101.17093 | 9.815 | 298.15 | 1.515 | 11.066 | -3.299 |
C.G.V.Y | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 29 | 902 | 322 | -89.35102 | 9.402 | 298.15 | 0.44 | 10.934 | -3.26 |
V.L.N.Q | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 32 | 2,918 | 1,008 | -102.29833 | 16.462 | 298.15 | 0.648 | 12.148 | -3.622 |
L.q.N.t | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 1,012 | 505 | -103.2046 | 29.46 | 298.15 | 0.277 | 9.903 | -2.953 |
MeF.P.G.S | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1 | 4 | 55 | 29 | 517 | 157 | -88.24501 | 19.486 | 298.15 | 0.779 | 9.42 | -2.809 |
MeC.F.A.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC1=O | 4 | 54 | 28 | 788 | 52 | -85.2756 | 35.477 | 298.15 | 0.519 | 11.567 | -3.449 |
MeC.Meq.Meq.A | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 64 | 32 | 2,718 | 777 | -102.37376 | 45.549 | 298.15 | 0.525 | 11.133 | -3.319 |
A.V.A.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 749 | 89 | -85.19778 | 41.602 | 298.15 | 0.093 | 11.4 | -3.399 |
MeW.Mel.MeA.n | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 76 | 38 | 4,657 | 1,082 | -115.26332 | 12.15 | 298.15 | 0.559 | 15.016 | -4.477 |
W.G.S.F | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N1 | 4 | 62 | 35 | 476 | 358 | -102.38699 | 16.766 | 298.15 | 0.907 | 7.965 | -2.375 |
S.W.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 41 | 1,135 | 1,015 | -122.45964 | 15.758 | 298.15 | 1.23 | 9.17 | -2.734 |
n.C.Y.F | NC(=O)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 37 | 1,595 | 995 | -110.73399 | 5.142 | 298.15 | 1.095 | 11.749 | -3.503 |
MeI.Mef.y.y | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 87 | 45 | 7,047 | 1,667 | -132.6199 | 14.553 | 298.15 | 0.828 | 15.116 | -4.507 |
S.F.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 38 | 905 | 677 | -114.718 | 20.087 | 298.15 | 0.877 | 8.312 | -2.478 |
S.N.V.T | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 28 | 977 | 246 | -91.26294 | 52.548 | 298.15 | 0.581 | 8.963 | -2.672 |
Q.MeF.MeY.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 75 | 40 | 2,301 | 1,001 | -120.22999 | 35.683 | 298.15 | 0.69 | 10.671 | -3.182 |
C.A.MeF.Y | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 65 | 35 | 2,643 | 875 | -104.23646 | 5.026 | 298.15 | 0.516 | 13.81 | -4.117 |
N.Q.G.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 59 | 33 | 791 | 547 | -102.26144 | 11.796 | 298.15 | 0.841 | 8.444 | -2.518 |
MeW.A.T.c | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 33 | 2,502 | 898 | -100.24703 | 6.14 | 298.15 | 0.664 | 13.506 | -4.027 |
Mes.MeN.Mew.a | C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 68 | 36 | 1,403 | 191 | -109.82733 | 43.918 | 298.15 | 0.286 | 11.273 | -3.361 |
P.MeS.MeS.MeG | CN1CC(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CO)C1=O | 4 | 52 | 26 | 1,134 | 105 | -83.7523 | 19.182 | 298.15 | 0.547 | 11.51 | -3.432 |
P.F.S.MeT | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 62 | 32 | 1,425 | 290 | -98.6502 | 34.764 | 298.15 | 0.749 | 10.114 | -3.016 |
S.P.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 53 | 28 | 391 | 201 | -90.25902 | 34.947 | 298.15 | 0.819 | 7.017 | -2.092 |
P.L.Mef.y | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 77 | 39 | 4,100 | 1,227 | -115.81766 | 21.019 | 298.15 | 0.821 | 12.787 | -3.813 |
W.Y.W.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 48 | 1,255 | 1,093 | -137.86192 | 20.326 | 298.15 | 1.451 | 9.405 | -2.804 |
L.Y.S.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 960 | 415 | -109.32918 | 26.782 | 298.15 | 0.69 | 10.778 | -3.214 |
Mei.C.L.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 76 | 37 | 5,629 | 2,730 | -112.015 | 11.473 | 298.15 | 1.086 | 14.558 | -4.34 |
S.W.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 1,025 | 605 | -104.23002 | 25.002 | 298.15 | 0.81 | 10.037 | -2.992 |
t.W.P.w | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 42 | 1,640 | 1,180 | -121.79087 | 12.106 | 298.15 | 1.123 | 10.139 | -3.023 |
F.C.Mec.P | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 4 | 59 | 31 | 2,465 | 1,185 | -93.84044 | 2.844 | 298.15 | 0.774 | 13.225 | -3.943 |
Q.C.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 1,060 | 290 | -89.55215 | 28.066 | 298.15 | 0.473 | 9.491 | -2.83 |
I.I.MeC.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 66 | 30 | 5,148 | 1,809 | -95.79116 | 9.234 | 298.15 | 0.608 | 13.163 | -3.925 |
F.C.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 30 | 1,152 | 586 | -92.58354 | 5.895 | 298.15 | 0.687 | 11.482 | -3.423 |
Mev.P.Mes.Y | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 68 | 34 | 2,010 | 299 | -104.99182 | 19.574 | 298.15 | 0.195 | 12.813 | -3.82 |
f.N.MeI.Mey | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 80 | 41 | 5,228 | 740 | -123.31812 | 40.482 | 298.15 | 0.608 | 13.204 | -3.937 |
Mef.P.MeG.Y | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C1=O | 4 | 68 | 36 | 1,220 | 278 | -106.31543 | 12.201 | 298.15 | 0.394 | 12.486 | -3.723 |
Q.F.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 34 | 4,118 | 877 | -104.35946 | 27.538 | 298.15 | 0.706 | 12.803 | -3.817 |
MeI.P.Mel.C | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 69 | 31 | 5,143 | 834 | -97.87202 | 9.172 | 298.15 | 0.621 | 14.71 | -4.386 |
C.T.Y.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 53 | 29 | 696 | 309 | -90.24969 | 11.479 | 298.15 | 0.691 | 9.814 | -2.926 |
V.V.A.P | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 56 | 26 | 1,093 | 87 | -81.96662 | 45.255 | 298.15 | 0.519 | 11.839 | -3.53 |
Y.Mey.MeV.C | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 75 | 39 | 3,714 | 1,242 | -117.81197 | 14.367 | 298.15 | 0.664 | 14.322 | -4.27 |
Mev.G.MeG.MeW | CC(C)[C@@H]1C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 63 | 32 | 1,310 | 115 | -96.10142 | 32.181 | 298.15 | 0.233 | 12.995 | -3.874 |
MeS.i.c.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CS)NC1=O | 4 | 54 | 26 | 1,644 | 319 | -83.94796 | 29.768 | 298.15 | 0.472 | 12.017 | -3.583 |
L.P.N.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 29 | 1,340 | 536 | -91.70378 | 14.339 | 298.15 | 0.694 | 10.315 | -3.075 |
V.l.Mei.MeT | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N1C | 4 | 74 | 32 | 4,476 | 511 | -102.86767 | 38.92 | 298.15 | 0.334 | 14.344 | -4.277 |
N.I.N.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 1,503 | 518 | -100.02826 | 40.314 | 298.15 | 0.753 | 10.793 | -3.218 |
S.A.T.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 54 | 26 | 1,412 | 165 | -84.76931 | 57.837 | 298.15 | 0.26 | 11.026 | -3.287 |
V.I.S.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 33 | 1,998 | 472 | -102.83885 | 52.217 | 298.15 | 0.442 | 12.011 | -3.581 |
T.P.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 1,507 | 313 | -93.26336 | 32.26 | 298.15 | 0.582 | 11.924 | -3.555 |
w.A.s.Meq | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)NC1=O | 4 | 65 | 35 | 1,323 | 598 | -106.66553 | 32.273 | 298.15 | 0.612 | 8.661 | -2.582 |
w.C.MeQ.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 38 | 2,853 | 1,409 | -115.34778 | 30.307 | 298.15 | 0.497 | 10.083 | -3.006 |
G.G.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O | 4 | 38 | 21 | 108 | 47 | -67.2962 | 35.517 | 298.15 | 0.767 | 6.811 | -2.031 |
C.G.Y.F | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 59 | 33 | 743 | 425 | -97.90337 | 4.63 | 298.15 | 0.568 | 10.192 | -3.039 |
MeI.C.S.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 64 | 32 | 2,075 | 485 | -98.83482 | 23.582 | 298.15 | 0.616 | 12.406 | -3.699 |
T.N.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 2,583 | 1,061 | -109.33378 | 28.17 | 298.15 | 0.977 | 11.837 | -3.529 |
Q.N.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 822 | 347 | -101.29189 | 19.641 | 298.15 | 0.411 | 8.977 | -2.676 |
V.N.Q.Mev | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 32 | 1,262 | 179 | -102.30226 | 85.585 | 298.15 | 0.276 | 9.674 | -2.884 |
I.I.W.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 37 | 5,039 | 2,387 | -110.92754 | 10.426 | 298.15 | 0.67 | 13.05 | -3.891 |
A.G.F.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 797 | 82 | -85.19887 | 22.574 | 298.15 | 0.475 | 12.195 | -3.636 |
W.MeL.T.Mev | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 79 | 38 | 5,757 | 1,129 | -116.00558 | 15.682 | 298.15 | 0.512 | 15.138 | -4.513 |
T.w.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 39 | 1,679 | 477 | -115.06207 | 17.081 | 298.15 | 0.56 | 12.499 | -3.727 |
T.MeT.MeG.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 61 | 31 | 2,326 | 378 | -96.4902 | 8.641 | 298.15 | 0.486 | 12.629 | -3.765 |
A.MeY.MeY.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 69 | 37 | 2,543 | 527 | -112.2986 | 14.312 | 298.15 | 0.654 | 13.056 | -3.893 |
I.I.L.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 67 | 29 | 3,543 | 303 | -92.47483 | 29.201 | 298.15 | 0.454 | 14.369 | -4.284 |
V.I.S.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 29 | 1,349 | 392 | -93.5314 | 40.36 | 298.15 | 0.37 | 10.602 | -3.161 |
P.V.S.F | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 972 | 254 | -94.58273 | 15.115 | 298.15 | 0.377 | 10.258 | -3.058 |
a.I.V.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 29 | 3,817 | 257 | -92.47607 | 38.873 | 298.15 | 0.521 | 14.116 | -4.209 |
W.F.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 73 | 38 | 2,088 | 622 | -110.99266 | 12.704 | 298.15 | 0.676 | 12.907 | -3.848 |
L.Q.MeI.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 69 | 32 | 2,186 | 601 | -103.03258 | 64.802 | 298.15 | 0.23 | 11.111 | -3.313 |
Q.W.A.Y | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 40 | 1,620 | 1,135 | -118.39858 | 8.32 | 298.15 | 0.979 | 10.404 | -3.102 |
Meq.Y.N.Meq | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 75 | 40 | 1,848 | 800 | -124.59418 | 4.948 | 298.15 | 0.669 | 12.342 | -3.68 |
l.l.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 71 | 32 | 6,762 | 2,306 | -102.13537 | 8.067 | 298.15 | 1.009 | 15.326 | -4.569 |
W.I.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 34 | 1,825 | 612 | -101.42765 | 10.459 | 298.15 | 0.615 | 12.174 | -3.63 |
MeI.C.Q.L | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 69 | 32 | 4,481 | 1,291 | -102.21461 | 33.575 | 298.15 | 0.612 | 11.948 | -3.562 |
N.L.MeN.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 61 | 31 | 1,497 | 647 | -99.20776 | 26.438 | 298.15 | 0.367 | 10.102 | -3.012 |
N.Q.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 32 | 126 | 126 | -102.54263 | 24.119 | 298.15 | 0.594 | 4.815 | -1.436 |
MeY.A.N.s | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 32 | 752 | 243 | -99.83024 | 35.912 | 298.15 | 0.501 | 8.804 | -2.625 |
S.C.Meq.q | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 59 | 31 | 898 | 556 | -100.1073 | 18.17 | 298.15 | 0.817 | 8.309 | -2.477 |
S.G.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 46 | 25 | 383 | 373 | -80.94264 | 25.783 | 298.15 | 0.816 | 5.429 | -1.619 |
Mes.MeW.n.MeW | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CO | 4 | 82 | 45 | 4,708 | 2,357 | -132.45335 | 7.866 | 298.15 | 0.753 | 13.793 | -4.112 |
G.N.Mec.F | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS | 4 | 55 | 30 | 869 | 340 | -91.76606 | 17.446 | 298.15 | 0.765 | 9.592 | -2.86 |
T.I.C.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 32 | 2,078 | 564 | -98.84011 | 18.179 | 298.15 | 0.806 | 12.842 | -3.829 |
S.C.MeN.N | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 4 | 53 | 29 | 374 | 212 | -93.77287 | 44.972 | 298.15 | 0.759 | 6.312 | -1.882 |
I.MeL.Y.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 76 | 36 | 4,436 | 1,172 | -110.42965 | 31.434 | 298.15 | 0.668 | 13.257 | -3.953 |
l.C.l.G | CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 26 | 2,697 | 573 | -83.0558 | 7.976 | 298.15 | 0.797 | 14.378 | -4.287 |
S.W.P.MeF | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 72 | 39 | 1,730 | 858 | -114.04738 | 9.122 | 298.15 | 0.865 | 10.851 | -3.235 |
MeC.Mew.Mew.N | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 45 | 4,007 | 1,466 | -131.64229 | 14.863 | 298.15 | 0.827 | 13.028 | -3.884 |
t.N.P.p | C[C@H](O)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 56 | 29 | 603 | 320 | -91.51705 | 20.644 | 298.15 | 0.707 | 7.687 | -2.292 |
L.c.A.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC1=O | 4 | 50 | 24 | 1,287 | 156 | -76.72362 | 14.689 | 298.15 | 0.644 | 12.851 | -3.831 |
Q.MeI.MeA.A | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 62 | 29 | 2,155 | 185 | -92.63008 | 42.487 | 298.15 | 0.32 | 12.709 | -3.789 |
V.Mev.P.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 70 | 34 | 3,295 | 517 | -104.09709 | 20.485 | 298.15 | 0.527 | 13.448 | -4.01 |
S.Mec.s.s | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H]1CS | 4 | 47 | 25 | 481 | 244 | -82.57167 | 26.706 | 298.15 | 0.745 | 7.303 | -2.177 |
Mev.A.MeQ.MeQ | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 69 | 33 | 1,730 | 56 | -105.46473 | 69.506 | 298.15 | 0.085 | 12.332 | -3.677 |
G.F.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 65 | 31 | 1,729 | 356 | -94.69376 | 26.615 | 298.15 | 0.382 | 12.636 | -3.767 |
y.MeG.V.P | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 31 | 923 | 138 | -94.60207 | 29.521 | 298.15 | 0.528 | 11.136 | -3.32 |
C.C.A.t | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 46 | 24 | 1,302 | 519 | -77.69748 | 9.507 | 298.15 | 0.638 | 11.179 | -3.333 |
Y.w.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 78 | 41 | 3,564 | 1,823 | -120.39209 | 5.611 | 298.15 | 0.877 | 14.167 | -4.224 |
S.Y.W.P | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 70 | 39 | 613 | 450 | -114.96036 | 29.005 | 298.15 | 0.925 | 6.937 | -2.068 |
MeV.f.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 76 | 38 | 3,906 | 968 | -113.66023 | 34.745 | 298.15 | 0.693 | 12.64 | -3.769 |
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