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Total Surface Area
TPSA
cLogS
MW
cLogP
H-Acceptors
H-Donors
Ro5 violations
Druglikeness
DrugScore
100456 BDB-cJNK100456.mol2, BDB-cJNK100456.pdbqt 347,56 69,72 -6,168 477,922 4,3211 6 1 0 4,7016 0,401022007396381
100529 BDB-cJNK100529.mol2, BDB-cJNK100529.pdbqt 350,23 77,57 -6,762 485,974 3,4975 7 2 0 4,6354 0,399822574088338
50172922 BDB-cJNK50172922.mol2, BDB-cJNK50172922.pdbqt 266,69 78,01 -5,795 363,803 4,2418 5 3 0 1,2638 0,45026524533524
100528 BDB-cJNK100528.mol2, BDB-cJNK100528.pdbqt 363,59 68,78 -5,828 487,989 3,7362 7 1 0 8,8035 0,44555612473663
50332073 BDB-cJNK50332073.mol2, BDB-cJNK50332073.pdbqt 265,64 98,91 -5,343 348,429 3,6694 5 2 0 4,6771 0,351989521587193
50194871 BDB-cJNK50194871.mol2, BDB-cJNK50194871.pdbqt 325,62 199,86 -5,261 456,502 0,9005 9 3 0 0,67714 0,481625997428208
27810 BDB-cJNK27810.mol2, BDB-cJNK27810.pdbqt 423,7 150,73 -6,482 574,615 3,1259 12 4 2 2,409 0,273647019199782
32492 BDB-cJNK32492.mol2, BDB-cJNK32492.pdbqt 285,65 63,94 -4,585 392,401 3,0778 6 1 0 -3,3314 0,207673118311383
15926 BDB-cJNK15926.mol2, BDB-cJNK15926.pdbqt 241 101,03 -4,515 296,329 2,0017 6 2 0 -4,79 0,382466289573055
50194877 BDB-cJNK50194877.mol2, BDB-cJNK50194877.pdbqt 344,56 146,35 -5,459 449,534 1,5765 8 3 0 -0,44978 0,39052985799144
50178844 BDB-cJNK50178844.mol2, BDB-cJNK50178844.pdbqt 300,51 92,69 -5,054 382,426 3,1478 7 2 0 0,6681 0,519021513581471
50194897 BDB-cJNK50194897.mol2, BDB-cJNK50194897.pdbqt 295,27 147,46 -4,875 396,426 0,6148 8 2 0 -1,0381 0,426202606137218
50332085 BDB-cJNK50332085.mol2, BDB-cJNK50332085.pdbqt 252,14 111,8 -4,815 335,39 2,5576 6 2 0 4,4613 0,692957316038679
50332050 BDB-cJNK50332050.mol2, BDB-cJNK50332050.pdbqt 245,3 96,53 -4,055 326,375 2,7783 5 1 0 1,1037 0,676488827495359
32462 BDB-cJNK32462.mol2, BDB-cJNK32462.pdbqt 311,32 61,86 -4,753 464,746 3,8096 6 1 0 3,663 0,546287418671244
15950 BDB-cJNK15950.mol2, BDB-cJNK15950.pdbqt 243,08 113,5 -2,57 305,337 -0,1777 8 2 0 -2,8737 0,481783213640084
15912 BDB-cJNK15912.mol2, BDB-cJNK15912.pdbqt 241 101,03 -3,865 296,329 1,4156 6 2 0 -4,5106 0,420479382864475
50229961 BDB-cJNK50229961.mol2, BDB-cJNK50229961.pdbqt 243,41 69,62 -6,611 317,395 3,244 5 1 0 1,4959 0,279692473081836
50363467 BDB-cJNK50363467.mol2, BDB-cJNK50363467.pdbqt 317,82 93,68 -5,936 427,501 4,0373 7 3 0 -3,7906 0,240584070738345
16001 BDB-cJNK16001.mol2, BDB-cJNK16001.pdbqt 255,93 107,37 -4,625 336,35 3,0206 7 4 0 -0,89705 0,452656389145488
These data are only available for scientific research purposes.