QuartataWeb 1.0

Data source: DrugBank-all; Query type: target; # of requested predictions: 20; Secondary interactions: no
Input target 1: P11509

No. Gene UniProt ID Protein Name Pathway PDB

1 CYP2A6 P11509 Cytochrome P450 2A6 hsa00232; hsa00830; hsa00980; hsa00982; hsa00983; hsa01100; hsa05204 1Z10; 1Z11; 2FDU; 2FDV; 2FDW; 2FDY; 3EBS; 3T3Q; 3T3R; 4EJJ; 4RUI

5 known interactions (drugs) of input target (CYP2A6): Cytochrome P450 2A6

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Experimental	SmallMoleculeDrug	DB04665	Coumarin	O=C1OC2=CC=CC=C2C=C1
2	Experimental	SmallMoleculeDrug	DB07623	4,4'-DIPYRIDYL DISULFIDE	S(SC1=CC=NC=C1)C1=CC=NC=C1
3	Experimental	SmallMoleculeDrug	DB07609	N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE	CN(C)CC1=CC=C(O1)C1=CC=CN=C1
4	Experimental	SmallMoleculeDrug	DB07621	(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE	NCC1=CC=C(O1)C1=CC=CN=C1
5	Experimental	SmallMoleculeDrug	DB07617	N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE	CNCC1=CC=C(O1)C1=CC=CN=C1

20 predicted interactions (drugs) of input target (CYP2A6): Cytochrome P450 2A6

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	Approved	SmallMoleculeDrug	DB03147	Flavin adenine dinucleotide	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2	28.8%
2	Approved; Experimental	SmallMoleculeDrug	DB03796	Palmitic Acid	CCCCCCCCCCCCCCCC(O)=O	22.9%
3	Investigational	SmallMoleculeDrug	DB08846	Ellagic Acid	OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2	21.7%
4	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00119	Pyruvic acid	CC(=O)C(O)=O	20.9%
5	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00167	L-Isoleucine	CC[C@H](C)[C@H](N)C(O)=O	20.0%
6	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00143	Glutathione	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O	19.9%
7	Approved; Experimental; Investigational	SmallMoleculeDrug	DB01942	Formic Acid	OC=O	19.0%
8	Approved; Investigational	SmallMoleculeDrug	DB01196	Estramustine	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]	18.6%
9	Approved; Investigational	SmallMoleculeDrug	DB09061	Cannabidiol	CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1	18.6%
10	Approved	SmallMoleculeDrug	DB00468	Quinine	[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12	18.5%
11	Approved	SmallMoleculeDrug	DB11590	Thimerosal	CC[Hg]SC1=CC=CC=C1C(=O)O[Na]	18.3%
12	Approved; Investigational	SmallMoleculeDrug	DB08862	Cholecystokinin	NA	18.0%
13	Approved; Nutraceutical	SmallMoleculeDrug	DB00157	NADH	NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O	17.8%
14	Approved	BiotechDrug	DB00047	Insulin Glargine	NA	17.5%
15	Investigational	SmallMoleculeDrug	DB05428	motexafin gadolinium	[Gd+3].CC([O-])=O.CC([O-])=O.CCC1=C(CC)/C2=C/C3=N/C(=C\N=C4/C=C(OCCOCCOCCOC)C(OCCOCCOCCOC)=C/C/4=N\C=C4/N=C(/C=C\1\[N-]\2)C(CCCO)=C4C)/C(C)=C3CCCO	17.5%
16	Investigational	BiotechDrug	DB06245	Lanoteplase	NA	17.5%
17	Investigational	SmallMoleculeDrug	DB05387	AE-941	NA	17.1%
18	Approved; Investigational	BiotechDrug	DB11639	Dibotermin alfa	NA	16.7%
19	Experimental	SmallMoleculeDrug	DB04036	Coenzyme a Persulfide	[H][C@](O)(C(O)=NCCC(O)=NCCSS)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O	16.6%
20	Approved	SmallMoleculeDrug	DB04854	Febuxostat	CC(C)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N	16.6%