QuartataWeb 1.0

Data source: DrugBank-all; Query type: target; # of requested predictions: 20; Secondary interactions: no
Input target 1: Q04759

No. Gene UniProt ID Protein Name Pathway PDB

1 PRKCQ Q04759 Protein kinase C theta type hsa04064; hsa04140; hsa04270; hsa04658; hsa04659; hsa04660; hsa04750; hsa04920; hsa04931; hsa05162 1XJD; 2ENJ; 2ENN; 2ENZ; 2JED; 4Q9Z; 4RA5

5 known interactions (drugs) of input target (PRKCQ): Protein kinase C theta type

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Experimental	SmallMoleculeDrug	DB02482	Phosphonothreonine	C[C@H](OP(O)(O)=O)[C@@H](N)C(O)=O
2	Experimental	SmallMoleculeDrug	DB02010	Staurosporine	[H][C@]1(C[C@@]2([H])O[C@](C)(N3C4=CC=CC=C4C4=C5CNC(=O)C5=C5C6=CC=CC=C6N2C5=C34)[C@]1([H])OC)NC
3	Approved; Investigational	SmallMoleculeDrug	DB12010	Fostamatinib	COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4COP(O)(O)=O)C=C3)=N2)=CC(OC)=C1OC
4	Approved	SmallMoleculeDrug	DB00675	Tamoxifen	CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
5	Experimental	SmallMoleculeDrug	DB04522	Dexfosfoserine	N[C@@H](COP(O)(O)=O)C(O)=O

20 predicted interactions (drugs) of input target (PRKCQ): Protein kinase C theta type

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	Investigational	SmallMoleculeDrug	DB08846	Ellagic Acid	OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2	30.4%
2	Investigational	SmallMoleculeDrug	DB06486	Enzastaurin	CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C2CCN(CC3=CC=CC=N3)CC2)C2=CC=CC=C12	28.9%
3	Experimental	SmallMoleculeDrug	DB04395	Phosphoaminophosphonic Acid-Adenylate Ester	NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)NP(O)(O)=O)[C@H](O)[C@H]1O	28.5%
4	Experimental; Investigational	SmallMoleculeDrug	DB03496	Alvocidib	CN1CC[C@@H]([C@H](O)C1)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1Cl	25.5%
5	Experimental	SmallMoleculeDrug	DB03777	Rbt205 Inhibitor	CN(C)CCCN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CNC2=C1C=CC=C2	24.5%
6	Experimental; Investigational	SmallMoleculeDrug	DB03366	Imidazole	N1C=CN=C1	23.0%
7	Approved; Investigational	SmallMoleculeDrug	DB01254	Dasatinib	CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1	22.1%
8	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00119	Pyruvic acid	CC(=O)C(O)=O	21.3%
9	Approved; Nutraceutical; Vet approved	SmallMoleculeDrug	DB14002	D-alpha-Tocopherol acetate	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1	20.1%
10	Investigational	SmallMoleculeDrug	DB05169	AT9283	NA	18.2%
11	Approved	SmallMoleculeDrug	DB05013	Ingenol Mebutate	OCC1=C[C@]2([H])C(=O)[C@]3(C=C(C)[C@H](OC(=O)C(\C)=C/C)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@]1([H])C(C)(C)[C@@]21[H]	17.6%
12	Approved; Vet approved	SmallMoleculeDrug	DB00281	Lidocaine	CCN(CC)CC(=O)NC1=C(C)C=CC=C1C	17.4%
13	Experimental	SmallMoleculeDrug	DB04079	Heptane-1,2,3-Triol	[H][C@@](O)(CO)[C@]([H])(O)CCCC	17.4%
14	Experimental	SmallMoleculeDrug	DB02052	Indirubin-3'-Monoxime	O\N=C1\C(\NC2=C\1C=CC=C2)=C1\C(=O)NC2=C1C=CC=C2	17.2%
15	Experimental	SmallMoleculeDrug	DB07242	(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile	[H][C@@]1(C#N)C2=C(N(C)C3=C(Cl)C(Cl)=CC=C23)C(=O)NC11CCN(C)CC1	17.1%
16	Approved	SmallMoleculeDrug	DB08896	Regorafenib	CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1	16.9%
17	Experimental	SmallMoleculeDrug	DB01754	3,4-Dihydroxy-1-Methylquinolin-2(1h)-One	CN1C(=O)C(O)=C(O)C2=CC=CC=C12	16.7%
18	Experimental; Investigational	SmallMoleculeDrug	DB04216	Quercetin	OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1	16.3%
19	Investigational; Nutraceutical	SmallMoleculeDrug	DB00171	ATP	NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	16.2%
20	Experimental	SmallMoleculeDrug	DB01728	3-[Aminoethylphosphoryl]-[1,2-Di-Palmitoyl]-Sn-Glycerol	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC	16.2%