Compound 33


Smiles:

CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C

Current docking status:

Idle

Top 100 Predicted Targets

(takes longer)

Gene Pdb Chain Pocket Score
SERPINA5 3DY0 A 0 -14.79941
GALE 1I3K A 0 -14.040560000000001
AIFM1 4LII A 0 -13.214229999999999
PIK3CG 3IBE A 0 -12.71574
RNMT 3BGV B 0 -12.59988
PIK3CG 3ML9 A 0 -12.59667
AGTR1 4YAY A 0 -12.58646
SERPINA1 3NDD A 0 -12.54047
SIRT2 3ZGO A 0 -12.523589999999999
DTYMK 1E2F A 0 -12.512319999999999
EPRS 4HVC B 0 -12.48445
PIK3CG 1HE8 A 0 -12.46752
NOS3 3EAH B 0 -12.44935
IFIT5 4HOR A 0 -12.41928
HNMT 2AOT A 0 -12.296710000000001
AIM2 3VD8 A 0 -12.28749
RAE1 3MMY C 0 -12.216660000000001
PIK3CG 1E8Y A 0 -12.20969
DDX39B 1XTI A 0 -12.12968
C3 2A73 B 0 -12.01281
DDAH1 2JAJ B 0 -12.004769999999999
LCN2 4IAX A 0 -11.91664
MAT2B 4KTV E 0 -11.848180000000001
FDFT1 3VJ9 A 0 -11.83105
NEK2 2W5A A 0 -11.81105
PYGL 1FA9 A 0 -11.79522
CFB 2XWB F 0 -11.78817
CXCR4 3ODU A 0 -11.77265
LDLR 1N7D A 1 -11.74565
DNMT1 3SWR A 0 -11.71828
TOP1 1SEU A 0 -11.71751
BCL2L1 3SP7 A 0 -11.71434
PLCB3 4GNK B 0 -11.71167
NOS3 4D1O A 0 -11.69078
NAGK 2CH5 A 0 -11.678469999999999
MEN1 4GQ4 A 0 -11.67538
GM2A 1PU5 A 0 -11.66517
CTNNA1 4IGG B 0 -11.66156
CBR1 1WMA A 0 -11.64521
HDAC4 2VQJ A 0 -11.64119
BACE2 3ZKQ A 0 -11.61439
AK4 2BBW A 0 -11.598239999999999
PRKAG1 4REW G 0 -11.581380000000001
LCN2 3DSZ B 0 -11.54219
POLQ 5AGA A 1 -11.51421
SERPINA7 2XN5 A 0 -11.492560000000001
PIK3CA 3ZIM A 0 -11.45168
KDM4B 4LXL A 0 -11.450560000000001
MARS 4BVY A 0 -11.4293
SARS 4L87 A 0 -11.42653
MGLL 3PE6 A 0 -11.42421
PIK3CA 4OVU A 0 -11.41613
NMT1 3IU1 B 0 -11.414019999999999
NTRK1 4PMM A 0 -11.41288
ALDH18A1 2H5G B 0 -11.398810000000001
SIRT2 1J8F A 0 -11.39648
HDAC4 2VQM A 0 -11.39513
CDK2 4GCJ A 0 -11.378039999999999
CRYZ 1YB5 A 0 -11.37182
CASK 3MFR A 0 -11.37017
CRAT 1NM8 A 0 -11.36994
OGFOD1 4NHY A 0 -11.3568
POLQ 4X0P A 0 -11.349739999999999
SUFU 4KMD A 0 -11.33924
SLC2A1 4PYP A 0 -11.33028
IDE 2G49 A 0 -11.31922
PECR 1YXM A 0 -11.31361
CFB 2OK5 A 0 -11.30016
MAPK14 1YQJ A 0 -11.294780000000001
KDM4C 4XDO A 0 -11.29105
NR5A2 1ZDU A 0 -11.275910000000001
SEC24C 3EH2 A 0 -11.26775
CSK 3D7U A 0 -11.250160000000001
RBBP7 3CFV B 0 -11.24168
GCK 4DCH A 0 -11.227780000000001
MST1R 4FWW A 0 -11.22622
CXCR4 3OE6 A 0 -11.21729
UGDH 2Q3E A 0 -11.206439999999999
APP 3UMH A 0 -11.1988
TOP1 1SC7 A 0 -11.1966
RAMP1 4RWG B 0 -11.19399
SRC 2SRC A 1 -11.187330000000001
F2 1BBR K 0 -11.18136
MUT 2XIQ A 0 -11.17658
PTK2 4NY0 C 0 -11.1765
TXNRD1 3QFB A 0 -11.1737
DDB2 4E54 B 0 -11.17018
KARS 3BJU A 0 -11.16882
HSD17B4 1S9C G 0 -11.15175
DPP4 4A5S B 0 -11.147739999999999
GGT1 4GDX A 0 -11.14663
DCLRE1B 5AHO A 1 -11.13369
B3GAT3 3CU0 A 0 -11.1231
HARS 4G84 B 0 -11.120989999999999
MAPK3 4QTB A 0 -11.11853
PTK2B 3CC6 A 0 -11.09583
IKBKB 4KIK B 0 -11.09147
CBS 4PCU B 0 -11.0875
F10 1G2L A 0 -11.08163
ECI1 1SG4 B 0 -11.08083