QuartataWeb 1.0

Data source: DrugBank-all; Query type: target; # of requested predictions: 20; Secondary interactions: no
Input target 1: P16083

No. Gene UniProt ID Protein Name Pathway PDB

1 NQO2 P16083 Ribosyldihydronicotinamide dehydrogenase [quinone] NA
1QR2; 1SG0; 1XI2; 1ZX1; 2BZS; 2QMY; 2QMZ; 2QR2; 2QWX; 2QX4; 2QX6; 2QX8; 2QX9; 3FW1; 3G5M; 3GAM; 3NFR; 3NHF; 3NHJ; 3NHK; 3NHL; 3NHP; 3NHR; 3NHS; 3NHU; 3NHW; 3NHY; 3O2N; 3O73; 3OVM; 3OWH; 3OWX; 3OX1; 3OX2; 3OX3; 3TE7; 3TEM; 3TZB; 3UXE; 3UXH; 4FGJ; 4FGK; 4FGL; 4GQI; 4GR9; 4QOD; 4QOE; 4QOF; 4QOG; 4QOH; 4QOI; 4QOJ; 4U7F; 4U7G; 4U7H

13 known interactions (drugs) of input target (NQO2): Ribosyldihydronicotinamide dehydrogenase [quinone]

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Approved; Nutraceutical; Vet approved	SmallMoleculeDrug	DB01065	Melatonin	COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
2	Experimental	SmallMoleculeDrug	DB08744	6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one	COC1=CC(=O)N(C)C2=C1C=CC1=C2OCO1
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
4	Experimental	SmallMoleculeDrug	DB08190	N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide	COC1=CC=C2NC(I)=C(CCNC(C)=O)C2=C1
5	Experimental; Investigational	SmallMoleculeDrug	DB04216	Quercetin	OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1
6	Experimental	SmallMoleculeDrug	DB03541	10-Propargyl-5,8-Dideazafolic Acid	[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N(CC#C)CC1=CC=C2NC(N)=NC(=O)C2=C1)C(O)=O
7	Approved; Nutraceutical	SmallMoleculeDrug	DB00170	Menadione	CC1=CC(=O)C2=CC=CC=C2C1=O
8	Approved; Experimental; Investigational	SmallMoleculeDrug	DB02709	Resveratrol	OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
9	Experimental	SmallMoleculeDrug	DB08228	5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one	COC1=C2N(C)C(=O)C=C(C)C2=C(OC)C=C1
10	Experimental	SmallMoleculeDrug	DB07339	(3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione	[H][C@@]1(O)CN(C)C2=CC(=O)C(=O)C=C12
11	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
12	Investigational	SmallMoleculeDrug	DB04253	Tretazicar	NC(=O)C1=CC(N2CC2)=C(C=C1[N+]([O-])=O)[N+]([O-])=O
13	Approved	SmallMoleculeDrug	DB01087	Primaquine	COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1

20 predicted interactions (drugs) of input target (NQO2): Ribosyldihydronicotinamide dehydrogenase [quinone]

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	Approved; Investigational	SmallMoleculeDrug	DB11638	Artenimol	[H][C@@]1(C)CC[C@@]2([H])[C@@]([H])(C)C([H])(O)O[C@]3([H])O[C@@]4(C)CC[C@]1([H])[C@@]23OO4	34.8%
2	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00114	Pyridoxal Phosphate	CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O	31.4%
3	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00155	L-Citrulline	N[C@@H](CCCNC(N)=O)C(O)=O	29.1%
4	Investigational	SmallMoleculeDrug	DB05147	CYT997	NA	28.5%
5	Approved; Investigational	BiotechDrug	DB00100	Coagulation Factor IX (Recombinant)	NA	28.5%
6	Experimental; Illicit	SmallMoleculeDrug	DB01561	Androstanedione	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C	28.3%
7	Experimental; Investigational	SmallMoleculeDrug	DB04090	RH-1	CC1=C(N2CC2)C(=O)C(CO)=C(N2CC2)C1=O	27.7%
8	Approved	SmallMoleculeDrug	DB00780	Phenelzine	NNCCC1=CC=CC=C1	27.2%
9	Approved	SmallMoleculeDrug	DB09332	Kappadione	[Na+].[Na+].[Na+].[Na+].CC1=C(OP([O-])([O-])=O)C2=CC=CC=C2C(OP([O-])([O-])=O)=C1	27.0%
10	Approved; Investigational	SmallMoleculeDrug	DB06594	Agomelatine	COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1	25.9%
11	Experimental	SmallMoleculeDrug	DB04214	4-Nitrophenyl Phosphate	OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O	25.4%
12	Approved; Investigational	SmallMoleculeDrug	DB01136	Carvedilol	COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2	25.4%
13	Experimental	SmallMoleculeDrug	DB13951	Stanolone acetate	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	24.4%
14	Approved; Investigational	SmallMoleculeDrug	DB00980	Ramelteon	CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2	24.2%
15	Approved; Nutraceutical	SmallMoleculeDrug	DB00132	Alpha-Linolenic Acid	CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O	23.6%
16	Experimental	SmallMoleculeDrug	DB02532	2,4,6-Triaminoquinazoline	NC1=CC=C2N=C(N)N=C(N)C2=C1	23.0%
17	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	22.8%
18	Approved; Investigational	SmallMoleculeDrug	DB09071	Tasimelteon	[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1	22.5%
19	Approved; Investigational	SmallMoleculeDrug	DB01022	Phylloquinone	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O	22.1%
20	Approved; Withdrawn	SmallMoleculeDrug	DB04824	Phenolphthalein	OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(O)C=C1	22.0%