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Total Surface Area
TPSA
cLogS
MW
cLogP
H-Acceptors
H-Donors
Ro5 violations
Druglikeness
DrugScore
100597 BDB-cJNK100597.mol2, BDB-cJNK100597.pdbqt 398,95 132,2 -6,749 563,495 3,8915 11 1 2 -8,9983 9,94440472677249E-02
100583 BDB-cJNK100583.mol2, BDB-cJNK100583.pdbqt 373,17 94,17 -6,388 506,941 4,288 8 1 1 1,6922 0,341824829370097
50303644 BDB-cJNK50303644.mol2, BDB-cJNK50303644.pdbqt 390,31 117,67 -6,269 501,553 3,0293 10 1 1 -0,65568 0,103362032652874
100602 BDB-cJNK100602.mol2, BDB-cJNK100602.pdbqt 348,19 84,94 -6,262 478,45 3,9536 7 1 0 0,29167 0,326524811446196
100591 BDB-cJNK100591.mol2, BDB-cJNK100591.pdbqt 313,23 75,71 -5,616 412,444 3,822 6 1 0 1,6317 0,476236000781422
32488 BDB-cJNK32488.mol2, BDB-cJNK32488.pdbqt 275,87 63,94 -4,331 376,839 3,0295 6 1 0 -2,5799 0,136303314237027
50211432 BDB-cJNK50211432.mol2, BDB-cJNK50211432.pdbqt 312,26 77,15 -3,574 412,924 2,3598 7 2 0 6,6691 0,758997274172445
50402831 BDB-cJNK50402831.mol2, BDB-cJNK50402831.pdbqt 352,82 109,36 -6,27 495,526 3,4095 7 1 0 -2,0678 0,187865546733053
50194869 BDB-cJNK50194869.mol2, BDB-cJNK50194869.pdbqt 326,27 175,45 -4,091 430,488 -0,7817 10 4 0 0,64946 0,601148350733599
50211427 BDB-cJNK50211427.mol2, BDB-cJNK50211427.pdbqt 285,58 87,45 -4,642 365,44 1,5897 8 2 0 6,6954 0,716291469296342
50358528 BDB-cJNK50358528.mol2, BDB-cJNK50358528.pdbqt 267,88 86,47 -5,642 353,352 3,0542 6 2 0 -1,3125 0,169910778607654
100600 BDB-cJNK100600.mol2, BDB-cJNK100600.pdbqt 350,91 84,94 -6,37 476,915 4,358 7 1 0 1,6922 0,360009486015874
102616 BDB-cJNK102616.mol2, BDB-cJNK102616.pdbqt 390,05 127,69 -3,667 526,66 2,9867 10 1 1 2,6832 0,463684292653701
104972 BDB-cJNK104972.mol2, BDB-cJNK104972.pdbqt 322,42 84,57 -6,21 415,496 2,9483 7 2 0 2,3793 0,481363021450716
100595 BDB-cJNK100595.mol2, BDB-cJNK100595.pdbqt 367,72 131,69 -6,237 524,454 3,1621 9 2 1 -5,1393 0,122826439365849
50358526 BDB-cJNK50358526.mol2, BDB-cJNK50358526.pdbqt 290,99 86,47 -6,106 403,359 3,8017 6 2 0 -7,1625 0,116748497885871
100512 BDB-cJNK100512.mol2, BDB-cJNK100512.pdbqt 395 94,64 -6,842 530,026 3,7375 8 2 1 7,48 0,356661246176686
15997 BDB-cJNK15997.mol2, BDB-cJNK15997.pdbqt 243,67 87,14 -4,891 324,314 3,1232 6 3 0 -2,2095 0,370505127201342
50338262 BDB-cJNK50338262.mol2, BDB-cJNK50338262.pdbqt 270,77 111,8 -5,883 414,286 3,1108 6 2 0 -1,8688 0,297208281553484
50373195 BDB-cJNK50373195.mol2, BDB-cJNK50373195.pdbqt 340,28 89,13 -5,735 481,955 3,7377 6 0 0 3,4779 0,270481852317654
These data are only available for scientific research purposes.