QuartataWeb 1.0

Data source: DrugBank-all; Query type: target; # of requested predictions: 20; Secondary interactions: no
Input target 1: P05093

No. Gene UniProt ID Protein Name Pathway PDB

1 CYP17A1 P05093 Steroid 17-alpha-hydroxylase/17,20 lyase hsa00140; hsa01100; hsa04913; hsa04917; hsa04927; hsa04934 2C17; 3RUK; 3SWZ; 4NKV; 4NKW; 4NKX; 4NKY; 4NKZ

3 known interactions (drugs) of input target (CYP17A1): Steroid 17-alpha-hydroxylase/17,20 lyase

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Approved	SmallMoleculeDrug	DB05812	Abiraterone	[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
2	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
3	Approved; Vet approved	SmallMoleculeDrug	DB00396	Progesterone	[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

20 predicted interactions (drugs) of input target (CYP17A1): Steroid 17-alpha-hydroxylase/17,20 lyase

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	Experimental	SmallMoleculeDrug	DB03461	2'-Monophosphoadenosine 5'-Diphosphoribose	[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=NC3=C(N)N=CN=C23)[C@]([H])(OP(O)(O)=O)[C@]1([H])O	37.8%
2	Approved; Investigational	SmallMoleculeDrug	DB01593	Zinc	[Zn]	24.1%
3	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	23.4%
4	Approved; Withdrawn	SmallMoleculeDrug	DB09092	Xanthinol	CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C	22.8%
5	Investigational	SmallMoleculeDrug	DB05210	SF1126	NA	21.1%
6	Approved; Investigational	SmallMoleculeDrug	DB09130	Copper	[Cu]	19.8%
7	Approved; Nutraceutical	SmallMoleculeDrug	DB01373	Calcium	[Ca]	18.3%
8	Approved; Withdrawn	SmallMoleculeDrug	DB09116	Calcium carbimide	[Ca++].[N-]=C=[N-]	18.1%
9	Experimental	SmallMoleculeDrug	DB02746	Phthalic Acid	OC(=O)C1=CC=CC=C1C(O)=O	17.8%
10	Approved; Illicit	SmallMoleculeDrug	DB01185	Fluoxymesterone	[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C	17.7%
11	Illicit; Investigational	SmallMoleculeDrug	DB02901	Stanolone	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C	17.7%
12	Approved; Investigational; Vet approved	SmallMoleculeDrug	DB00351	Megestrol acetate	[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C	17.6%
13	Experimental	SmallMoleculeDrug	DB03467	Naringenin	[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1	17.4%
14	Approved; Investigational; Vet approved	SmallMoleculeDrug	DB01234	Dexamethasone	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	17.4%
15	Approved	SmallMoleculeDrug	DB00421	Spironolactone	[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O	17.1%
16	Approved; Experimental	SmallMoleculeDrug	DB03017	Lauric Acid	CCCCCCCCCCCC(O)=O	17.0%
17	Experimental	SmallMoleculeDrug	DB04674	2-HYDROXY-3,5-DIIODOBENZOIC ACID	OC(=O)C1=C(O)C(I)=CC(I)=C1	16.3%
18	Experimental	SmallMoleculeDrug	DB07080	N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE	OC(C1=CC=C(C=C1)N(CC(F)(F)F)S(=O)(=O)C1=CC=CC=C1)(C(F)(F)F)C(F)(F)F	16.2%
19	Approved; Illicit; Investigational; Withdrawn	SmallMoleculeDrug	DB00647	Dextropropoxyphene	CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1	16.0%
20	Experimental	SmallMoleculeDrug	DB03940	Oxamic Acid	NC(=O)C(O)=O	16.0%