QuartataWeb 1.0

Data source: DrugBank-all; Query type: target; # of requested predictions: 20; Secondary interactions: no
Input target 1: P52209

No. Gene UniProt ID Protein Name Pathway PDB

1 PGD P52209 6-phosphogluconate dehydrogenase, decarboxylating hsa00030; hsa00480; hsa01100; hsa01200 2JKV; 4GWG; 4GWK

5 known interactions (drugs) of input target (PGD): 6-phosphogluconate dehydrogenase, decarboxylating

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Experimental	SmallMoleculeDrug	DB03962	Nicotinamide 8-Bromo-Adenine Dinucleotide Phosphate	[H][C@]1(COP([O-])(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(=C3)C(O)=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C(Br)=NC3=C(N)N=CN=C23)[C@]([H])(OP(O)(O)=O)[C@]1([H])O
2	Approved	SmallMoleculeDrug	DB00789	Gadopentetate dimeglumine	[Gd+3].OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O
3	Experimental	SmallMoleculeDrug	DB02076	6-phospho-D-gluconic acid	O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
4	Approved; Investigational	SmallMoleculeDrug	DB00851	Dacarbazine	CN(C)\N=N\C1=C(N=CN1)C(N)=O
5	Approved	SmallMoleculeDrug	DB00920	Ketotifen	CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12

20 predicted interactions (drugs) of input target (PGD): 6-phosphogluconate dehydrogenase, decarboxylating

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	Approved; Nutraceutical	SmallMoleculeDrug	DB00142	Glutamic Acid	N[C@@H](CCC(O)=O)C(O)=O	28.7%
2	Approved; Investigational	SmallMoleculeDrug	DB00786	Marimastat	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	27.9%
3	Experimental	SmallMoleculeDrug	DB04141	2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol	[H][C@]1(O)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCC)[C@]1([H])O	23.8%
4	Approved; Investigational	SmallMoleculeDrug	DB01043	Memantine	CC12CC3CC(C)(C1)CC(N)(C3)C2	22.7%
5	Approved; Investigational	SmallMoleculeDrug	DB00714	Apomorphine	[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23	22.3%
6	Approved; Investigational	SmallMoleculeDrug	DB00555	Lamotrigine	NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1	22.2%
7	Approved; Nutraceutical	SmallMoleculeDrug	DB00139	Succinic acid	OC(=O)CCC(O)=O	21.8%
8	Approved; Vet approved	SmallMoleculeDrug	DB00420	Promazine	CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12	21.4%
9	Approved	SmallMoleculeDrug	DB05271	Rotigotine	CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1	21.1%
10	Approved; Investigational	SmallMoleculeDrug	DB09289	Tianeptine	CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O	20.8%
11	Investigational	SmallMoleculeDrug	DB06229	Ocaperidone	CC1=CC=CN2C(=O)C(CCN3CCC(CC3)C3=NOC4=CC(F)=CC=C34)=C(C)N=C12	20.4%
12	Investigational	SmallMoleculeDrug	DB06678	Esmirtazapine	[H][C@]12CN(C)CCN1C1=C(CC3=CC=CC=C23)C=CC=N1	20.4%
13	Experimental	SmallMoleculeDrug	DB03814	2-(N-Morpholino)-Ethanesulfonic Acid	[O-]S(=O)(=O)CC[NH+]1CCOCC1	20.2%
14	Approved	SmallMoleculeDrug	DB00273	Topiramate	[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2	19.7%
15	Approved	SmallMoleculeDrug	DB00726	Trimipramine	CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12	19.7%
16	Investigational; Nutraceutical	SmallMoleculeDrug	DB08839	Serotonin	NCCC1=CNC2=CC=C(O)C=C12	19.4%
17	Approved; Experimental; Investigational	SmallMoleculeDrug	DB01942	Formic Acid	OC=O	19.3%
18	Approved; Investigational	SmallMoleculeDrug	DB14185	Aripiprazole lauroxil	CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=C(Cl)C(Cl)=CC=C3)C=C12	19.0%
19	Approved; Investigational	SmallMoleculeDrug	DB01624	Zuclopenthixol	OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1	18.9%
20	Approved; Vet approved	SmallMoleculeDrug	DB00797	Tolazoline	C(C1=NCCN1)C1=CC=CC=C1	18.9%