QuartataWeb 1.0

Data source: DrugBank-all; Query type: target; # of requested predictions: 20; Secondary interactions: no
Input target 1: P20813

No. Gene UniProt ID Protein Name Pathway PDB

1 CYP2B6 P20813 Cytochrome P450 2B6 hsa00590; hsa00830; hsa00980; hsa00982; hsa01100 3IBD; 3QOA; 3QU8; 3UA5; 4I91; 4RQL; 4RRT

4 known interactions (drugs) of input target (CYP2B6): Cytochrome P450 2B6

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Experimental	SmallMoleculeDrug	DB04664	Cyclohexyl-pentyl-maltoside	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
2	Experimental	SmallMoleculeDrug	DB02974	4-(4-Chlorophenyl)Imidazole	ClC1=CC=C(C=C1)C1=CN=CN1
3	Approved; Investigational	SmallMoleculeDrug	DB04794	Bifonazole	C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
4	Experimental	SmallMoleculeDrug	DB08369	1-(biphenyl-4-ylmethyl)-1H-imidazole	C(N1C=CN=C1)C1=CC=C(C=C1)C1=CC=CC=C1

20 predicted interactions (drugs) of input target (CYP2B6): Cytochrome P450 2B6

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	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	22.6%
2	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	22.4%
3	Approved; Investigational	SmallMoleculeDrug	DB01254	Dasatinib	CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1	21.7%
4	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	20.7%
5	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00155	L-Citrulline	N[C@@H](CCCNC(N)=O)C(O)=O	20.2%
6	Approved; Investigational	SmallMoleculeDrug	DB08901	Ponatinib	CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1	19.0%
7	Approved; Vet approved	SmallMoleculeDrug	DB00415	Ampicillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O	18.7%
8	Approved; Investigational	BiotechDrug	DB00030	Insulin Human	NA	18.1%
9	Approved; Investigational	SmallMoleculeDrug	DB01017	Minocycline	[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2	17.8%
10	Approved; Investigational	SmallMoleculeDrug	DB01593	Zinc	[Zn]	17.7%
11	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	17.3%
12	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	16.7%
13	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00755	Tretinoin	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O	16.6%
14	Approved; Investigational	SmallMoleculeDrug	DB04942	Tamibarotene	CC1(C)CCC(C)(C)C2=C1C=CC(NC(=O)C1=CC=C(C=C1)C(O)=O)=C2	16.6%
15	Approved	SmallMoleculeDrug	DB00493	Cefotaxime	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	15.6%
16	Approved; Nutraceutical	SmallMoleculeDrug	DB11338	Clove oil	NA	15.4%
17	Withdrawn	SmallMoleculeDrug	DB04825	Prenylamine	CC(CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1	15.3%
18	Approved; Investigational	SmallMoleculeDrug	DB12598	Nafamostat	NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N	15.3%
19	Approved; Nutraceutical	SmallMoleculeDrug	DB13961	Fish oil	NA	15.3%
20	Experimental	SmallMoleculeDrug	DB08778	[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone	CC(C)(C)NC1=NC(N)=C(S1)C(=O)C1=CC=CC=C1	15.2%