QuartataWeb 1.0

34 known interactions (drugs) of input target (AKR1B1): Aldose reductase

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Experimental	SmallMoleculeDrug	DB08449	2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid	OC(=O)CN1C=C(CC2=NC3=C(S2)C(F)=CC(F)=C3F)C2=CC=CN=C12
2	Approved; Investigational	SmallMoleculeDrug	DB00605	Sulindac	CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
3	Investigational	SmallMoleculeDrug	DB05533	QR-333	NA
4	Experimental	SmallMoleculeDrug	DB07063	{3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID	OC(=O)CN1C=C(CC2=NC3=C(S2)C(F)=CC(F)=C3F)C2=C1C=CC=C2
5	Investigational	SmallMoleculeDrug	DB05327	Ranirestat	FC1=C(CN2C(=O)C3=CC=CN3[C@@]3(CC(=O)NC3=O)C2=O)C=CC(Br)=C1
6	Experimental	SmallMoleculeDrug	DB07187	6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE	CC1=C(OC2=CC=C(Cl)C=C12)S(=O)(=O)C1=NNC(=O)C=C1
7	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
8	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
9	Experimental; Investigational	SmallMoleculeDrug	DB02712	Sorbinil	FC1=CC=C2OCC[C@]3(NC(=O)NC3=O)C2=C1
10	Experimental	SmallMoleculeDrug	DB02020	Alrestatin	OC(=O)CN1C(=O)C2=CC=CC3=CC=CC(C1=O)=C23
11	Experimental	SmallMoleculeDrug	DB02101	(S,R)-fidarestat	[H][C@]1(C[C@@]2(N=C(O)N=C2O)C2=C(O1)C=CC(F)=C2)C(O)=N
12	Experimental	SmallMoleculeDrug	DB01689	Inhibitor Idd 384	CC1=CC=CC=C1CC(=O)NC1=CC(C)=C(C(C)=C1)S(=O)(=O)NCC(O)=O
13	Experimental	SmallMoleculeDrug	DB08772	3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID	OC(=O)CC1=NN(CC2=NC3=C(S2)C=CC(=C3)C(F)(F)F)C(=O)C2=C1C=CC=C2
14	Experimental	SmallMoleculeDrug	DB02007	alpha-D-glucose 6-phosphate	O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
15	Experimental	SmallMoleculeDrug	DB07450	(R)-minalrestat	[H]N1C(=O)C[C@@]2(C1=O)C(=O)N(CC1=C(F)C=C(Br)C=C1)C(=O)C1=C2C=C(F)C=C1
16	Experimental	SmallMoleculeDrug	DB07498	4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID	OC(=O)CCCC1=NC(=NO1)C1=CC(=CC=C1)[N+]([O-])=O
17	Investigational	SmallMoleculeDrug	DB06246	Exisulind	CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)(=O)=O
18	Experimental	SmallMoleculeDrug	DB02132	Zenarestat	OC(=O)CN1C(=O)N(CC2=C(F)C=C(Br)C=C2)C(=O)C2=C1C=C(Cl)C=C2
19	Experimental	SmallMoleculeDrug	DB07028	(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID	OC(=O)COC1=CC(Cl)=CC=C1C(=O)NCC1=C(F)C=C(Br)C=C1
20	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00143	Glutathione	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
21	Experimental	SmallMoleculeDrug	DB02994	Cacodylic acid	C[As](C)(O)=O
22	Experimental	SmallMoleculeDrug	DB08084	IDD594	OC(=O)COC1=CC(F)=CC=C1C(=S)NCC1=CC=C(Br)C=C1F
23	Experimental	SmallMoleculeDrug	DB08000	2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE	OC(=O)CN1C(=O)C2=C(C(=CC3=CC=CC=C23)C(O)=O)S1(=O)=O
24	Experimental	SmallMoleculeDrug	DB02834	IDD552	OC(=O)COC1=CC(F)=CC=C1C(=O)NCC1=NC2=C(S1)C(F)=CC(F)=C2F
25	Experimental	SmallMoleculeDrug	DB02518	N-Acetylalanine	C[C@H](NC(C)=O)C(O)=O
26	Approved; Nutraceutical; Vet approved	SmallMoleculeDrug	DB04272	Citric Acid	OC(=O)CC(O)(CC(O)=O)C(O)=O
27	Experimental	SmallMoleculeDrug	DB07030	(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID	OC(=O)COC1=CC(Cl)=CC=C1C(=O)NCC1=CC(=CC=C1)[N+]([O-])=O
28	Withdrawn	SmallMoleculeDrug	DB02383	Tolrestat	COC1=C(C2=CC=CC(C(=S)N(C)CC(O)=O)=C2C=C1)C(F)(F)F
29	Experimental	SmallMoleculeDrug	DB07093	{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID	OC(=O)CN1C=CC(=O)N(CC2=NC3=CC(Cl)=CC=C3S2)C1=O
30	Experimental	SmallMoleculeDrug	DB02021	Fidarestat	[H][C@]1(C[C@]2(N=C(O)N=C2O)C2=C(O1)C=CC(F)=C2)C(O)=N
31	Experimental	SmallMoleculeDrug	DB08098	{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid	OC(=O)CSC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O
32	Experimental	SmallMoleculeDrug	DB07999	{4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID	OC(=O)COC(=O)C1=C2C(C(=O)N(CC(O)=O)S2(=O)=O)=C2C=CC=CC2=C1
33	Experimental	SmallMoleculeDrug	DB07139	3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid	OC(=O)CCC1=CC=C(S1)C1=CC(=CC=C1)[N+]([O-])=O
34	Investigational	SmallMoleculeDrug	DB05383	Pimagedine	NNC(N)=N

20 predicted interactions (drugs) of input target (AKR1B1): Aldose reductase

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	Experimental	SmallMoleculeDrug	DB02494	Alpha-Hydroxy-Beta-Phenyl-Propionic Acid	[H][C@](O)(CC1=CC=CC=C1)C(O)=O	39.9%
2	Experimental	SmallMoleculeDrug	DB08437	Puromycin	[H][C@](N)(CC1=CC=C(OC)C=C1)C(=O)N[C@]1([H])[C@@]([H])(CO)O[C@@]([H])(N2C=NC3=C(N=CN=C23)N(C)C)[C@]1([H])O	39.0%
3	Experimental	SmallMoleculeDrug	DB08613	2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL	OC(O)(C1=CC=C(S1)C(=O)N1CCN2C(C1)=NC=C2C1=CC=CC=C1)C(F)(F)F	32.0%
4	Experimental	SmallMoleculeDrug	DB04447	1,4-Dithiothreitol	O[C@@H](CS)[C@@H](O)CS	31.8%
5	Approved; Withdrawn	SmallMoleculeDrug	DB09092	Xanthinol	CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C	31.0%
6	Experimental	SmallMoleculeDrug	DB07374	Anisomycin	[H][C@]1(O)CN[C@]([H])(CC2=CC=C(OC)C=C2)[C@]1([H])OC(C)=O	31.0%
7	Approved; Investigational	SmallMoleculeDrug	DB00313	Valproic Acid	CCCC(CCC)C(O)=O	28.7%
8	Experimental	SmallMoleculeDrug	DB08080	LATRUNCULIN B	[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@@]2([H])C[C@@]([H])(CC[C@]([H])(C)\C=C/CC\C(C)=C/C(=O)O2)O1	27.5%
9	Approved	SmallMoleculeDrug	DB01211	Clarithromycin	[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC	27.4%
10	Approved; Illicit	SmallMoleculeDrug	DB00907	Cocaine	[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C	27.1%
11	Approved; Investigational	SmallMoleculeDrug	DB06713	Norelgestromin	[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO	27.1%
12	Approved	SmallMoleculeDrug	DB00308	Ibutilide	CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	26.3%
13	Approved	SmallMoleculeDrug	DB00648	Mitotane	ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl	26.2%
14	Approved; Investigational	SmallMoleculeDrug	DB11994	Diacerein	CC(=O)OC1=CC=CC2=C1C(=O)C1=C(OC(C)=O)C=C(C=C1C2=O)C(O)=O	25.0%
15	Approved; Investigational	SmallMoleculeDrug	DB04839	Cyproterone acetate	[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]	23.6%
16	Experimental	SmallMoleculeDrug	DB01876	Bis(5-Amidino-2-Benzimidazolyl)Methanone	NC(=N)C1=CC2=C(C=C1)N=C(N2)C(=O)C1=NC2=C(N1)C=CC(=C2)C(N)=N	23.1%
17	Investigational	SmallMoleculeDrug	DB05854	CLX-0921	NA	23.1%
18	Approved; Investigational	SmallMoleculeDrug	DB00951	Isoniazid	NNC(=O)C1=CC=NC=C1	22.8%
19	Approved; Investigational	SmallMoleculeDrug	DB00464	Sodium Tetradecyl Sulfate	[Na+].CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O	22.8%
20	Experimental	SmallMoleculeDrug	DB03314	Fluorotryptophane	N[C@@H](CC1=CNC2=C1C=C(F)C=C2)C(O)=O	22.5%