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Total Surface Area
TPSA
cLogS
MW
cLogP
H-Acceptors
H-Donors
Ro5 violations
Druglikeness
DrugScore
15897 BDB-cJNK15897.mol2, BDB-cJNK15897.pdbqt 238,55 87,46 -5,245 334,762 1,4315 7 2 0 5,9645 0,319616236975523
100459 BDB-cJNK100459.mol2, BDB-cJNK100459.pdbqt 341,43 87,54 -4,621 463,924 2,2826 8 1 0 8,6421 0,62018752941658
50178828 BDB-cJNK50178828.mol2, BDB-cJNK50178828.pdbqt 289,49 79,8 -5,457 367,411 3,6968 6 2 0 0,74763 0,476149419721006
50332080 BDB-cJNK50332080.mol2, BDB-cJNK50332080.pdbqt 249,56 134,16 -4,474 329,383 1,8638 7 3 0 4,3234 0,746832384055591
50422611 BDB-cJNK50422611.mol2, BDB-cJNK50422611.pdbqt 281,77 49,94 -7,367 384,265 4,8942 4 2 0 2,9242 7,85085901188761E-02
50422607 BDB-cJNK50422607.mol2, BDB-cJNK50422607.pdbqt 292,4 79,04 -6,237 372,427 3,3859 6 3 0 3,778 0,303581659119053
50422601 BDB-cJNK50422601.mol2, BDB-cJNK50422601.pdbqt 319,12 114,22 -6,391 420,424 2,6206 9 2 0 -2,4672 0,159925705479712
27801 BDB-cJNK27801.mol2, BDB-cJNK27801.pdbqt 392,92 150,73 -6,289 534,55 2,2082 12 4 2 3,6617 0,325999952468126
27809 BDB-cJNK27809.mol2, BDB-cJNK27809.pdbqt 396,68 141,5 -6,415 532,578 3,1569 11 4 2 4,6288 0,3111150708365
50422618 BDB-cJNK50422618.mol2, BDB-cJNK50422618.pdbqt 333,24 121,56 -6,654 450,518 2,3879 8 3 0 6,414 0,276226661573113
50363453 BDB-cJNK50363453.mol2, BDB-cJNK50363453.pdbqt 273,43 67,66 -5,049 354,432 4,3963 6 2 0 -0,82025 0,370131136852922
50332043 BDB-cJNK50332043.mol2, BDB-cJNK50332043.pdbqt 234,2 92,87 -3,262 305,353 2,5148 5 1 0 1,1037 0,744510243081359
102609 BDB-cJNK102609.mol2, BDB-cJNK102609.pdbqt 340,29 110,31 -5,082 445,525 2,9514 9 2 0 -0,8109 0,378047801058099
86627 BDB-cJNK86627.mol2, BDB-cJNK86627.pdbqt 393,78 112,14 -4,733 493,569 3,5469 9 3 0 1,7668 0,499258584895921
50194881 BDB-cJNK50194881.mol2, BDB-cJNK50194881.pdbqt 330,8 146,35 -5,347 435,507 1,1464 8 3 0 -1,1253 0,366840692974702
50332077 BDB-cJNK50332077.mol2, BDB-cJNK50332077.pdbqt 240,67 97,28 -3,238 314,368 2,1076 6 1 0 4,8883 0,855277815817285
50363458 BDB-cJNK50363458.mol2, BDB-cJNK50363458.pdbqt 301,41 76,89 -5,281 392,437 4,6857 7 2 0 0,26769 0,315397107180885
100640 BDB-cJNK100640.mol2, BDB-cJNK100640.pdbqt 292,51 61,88 -5,207 397,861 3,128 6 1 0 4,2957 0,595216539208565
100616 BDB-cJNK100616.mol2, BDB-cJNK100616.pdbqt 295,61 61,02 -7,03 400,868 4,7846 5 2 0 3,4805 0,377206348615382
50091935 BDB-cJNK50091935.mol2, BDB-cJNK50091935.pdbqt 307,96 84,97 -6,636 418,327 4,4918 6 3 0 0,092132 0,149080749198309
These data are only available for scientific research purposes.