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Total Surface Area
TPSA
cLogS
MW
cLogP
H-Acceptors
H-Donors
Ro5 violations
Druglikeness
DrugScore
50128285 BDB-kin50174277.mol2, BDB-kin50174277.pdbqt 385,88 72,16 -2,862 515,615 3,1099 7 1 1 9,0553 0,643127121846295
50132260 BDB-kin50177662.mol2, BDB-kin50177662.pdbqt 278,37 50,36 -6,682 478,659 4,3331 4 2 0 0,6605 0,186943884170261
50145412 BDB-kin50177664.mol2, BDB-kin50177664.pdbqt 446,44 138,56 -6,806 627,691 3,4278 10 1 1 1,2117 0,271863686185028
50145414 BDB-kin50177666.mol2, BDB-kin50177666.pdbqt 459,37 122,34 -7,001 621,663 4,4754 10 1 1 -3,94 0,137929996540273
50145416 BDB-kin50180636.mol2, BDB-kin50180636.pdbqt 357,18 115,34 -6,957 505,504 3,2454 8 1 1 -0,6312 0,260053082324877
50148942 BDB-kin50184766.mol2, BDB-kin50184766.pdbqt 324,71 138,76 -5,809 425,455 1,6248 10 2 0 -3,0121 0,103624214642059
50153090 BDB-kin50184767.mol2, BDB-kin50184767.pdbqt 802,9 204,3 -8,709 1021,34 8,3941 15 3 3 -13,175 6,61999855249378E-02
50153091 BDB-kin50184769.mol2, BDB-kin50184769.pdbqt 786,99 215,3 -8,581 1007,31 7,9662 15 4 3 -2,1179 7,47361706380164E-02
50156495 BDB-kin50184770.mol2, BDB-kin50184770.pdbqt 298,96 67,01 -8,01 413,496 5,3412 4 0 1 2,3907 0,30854738055788
50156498 BDB-kin50184772.mol2, BDB-kin50184772.pdbqt 219,66 38,77 -5,33 295,337 3,3075 4 0 0 4,0684 0,398648551011079
50159620 BDB-kin50184774.mol2, BDB-kin50184774.pdbqt 210,33 45,14 -3,561 281,314 1,2611 5 0 0 1,2932 0,77049098472953
50160998 BDB-kin50184807.mol2, BDB-kin50184807.pdbqt 358,61 117,57 -7,59 500,985 3,794 8 2 1 0,60493 0,291689335965038
50160999 BDB-kin50193995.mol2, BDB-kin50193995.pdbqt 369,7 134,79 -7,033 532,983 2,7011 10 2 1 -4,7375 0,188286729445498
50161000 BDB-kin50208517.mol2, BDB-kin50208517.pdbqt 373,88 99,13 -5,995 543,012 4,0489 8 1 1 -2,1073 0,124817844235132
50161001 BDB-kin50237710.mol2, BDB-kin50237710.pdbqt 384,97 116,35 -5,438 575,01 2,956 10 1 1 -5,6973 0,12730323293476
50161957 BDB-kin50242737.mol2, BDB-kin50242737.pdbqt 437,56 112,4 -6,074 557,052 4,3389 9 2 1 -4,0813 0,105983701057499
50172395 BDB-kin50242742.mol2, BDB-kin50242742.pdbqt 504,94 180,88 -3,039 672,773 0,2269 14 3 2 0,6459 0,430076679242321
50174275 BDB-kin50260264.mol2, BDB-kin50260264.pdbqt 755,8 218,8 -5,85 966,222 6,9878 17 2 3 -1,1428 0,113423059577605
50174276 BDB-kin50260265.mol2, BDB-kin50260265.pdbqt 755,8 218,8 -6,725 966,222 6,6062 17 2 3 1,0657 0,146978114369369
50174277 BDB-kin50261838.mol2, BDB-kin50261838.pdbqt 783,13 213,97 -7,084 1001,26 6,4964 17 2 3 -0,36167 0,116112672386088
These data are only available for scientific research purposes.