QuartataWeb 1.0

Data source: DrugBank-all; Query type: target; # of requested predictions: 20; Secondary interactions: no
Input target 1: O76074

No. Gene UniProt ID Protein Name Pathway PDB

1 PDE5A O76074 cGMP-specific 3',5'-cyclic phosphodiesterase hsa00230; hsa04022
1RKP; 1T9R; 1T9S; 1TBF; 1UDT; 1UDU; 1UHO; 1XOZ; 1XP0; 2CHM; 2H40; 2H42; 2H44; 2XSS; 3B2R; 3BJC; 3HC8; 3HDZ; 3JWQ; 3JWR; 3LFV; 3MF0; 3SHY; 3SHZ; 3SIE; 3TGE; 3TGG; 4G2W; 4G2Y; 4I9Z; 4IA0; 4MD6; 4OEW; 4OEX

18 known interactions (drugs) of input target (PDE5A): cGMP-specific 3',5'-cyclic phosphodiesterase

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Approved	SmallMoleculeDrug	DB00975	Dipyridamole	OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1
2	Experimental	SmallMoleculeDrug	DB08729	5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide	CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)SC(=C1)S(N)(=O)=O
3	Approved	SmallMoleculeDrug	DB06237	Avanafil	COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1
4	Experimental	SmallMoleculeDrug	DB07954	3-isobutyl-1-methyl-7H-xanthine	CC(C)CN1C2=C(N=CN2)C(=O)N(C)C1=O
5	Approved	SmallMoleculeDrug	DB00201	Caffeine	CN1C=NC2=C1C(=O)N(C)C(=O)N2C
6	Experimental	SmallMoleculeDrug	DB01972	Guanosine-5'-Monophosphate	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1
7	Approved	SmallMoleculeDrug	DB00862	Vardenafil	CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
8	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
9	Approved; Investigational	SmallMoleculeDrug	DB00820	Tadalafil	[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1
10	Approved; Investigational	SmallMoleculeDrug	DB00203	Sildenafil	CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1
11	Approved	SmallMoleculeDrug	DB00277	Theophylline	CN1C2=C(NC=N2)C(=O)N(C)C1=O
12	Investigational	SmallMoleculeDrug	DB05415	OSI-461	NA
13	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
14	Approved; Investigational	SmallMoleculeDrug	DB00806	Pentoxifylline	CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C
15	Experimental	SmallMoleculeDrug	DB03597	Gamma-Glutamyl[S-(2-Iodobenzyl)Cysteinyl]Glycine	[H][C@](N)(CCC(O)=N[C@@]([H])(CSCC1=CC=CC=C1I)C(O)=NCC(O)=O)C(O)=O
16	Approved; Investigational	SmallMoleculeDrug	DB06267	Udenafil	CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C
17	Approved	SmallMoleculeDrug	DB09283	Trapidil	CCN(CC)C1=CC(C)=NC2=NC=NN12
18	Approved; Nutraceutical; Vet approved	SmallMoleculeDrug	DB04272	Citric Acid	OC(=O)CC(O)(CC(O)=O)C(O)=O

20 predicted interactions (drugs) of input target (PDE5A): cGMP-specific 3',5'-cyclic phosphodiesterase

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	Approved	SmallMoleculeDrug	DB08811	Tofisopam	CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC(OC)=C(OC)C=C1	45.6%
2	Approved	SmallMoleculeDrug	DB00651	Dyphylline	CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O	44.0%
3	Experimental	SmallMoleculeDrug	DB04522	Dexfosfoserine	N[C@@H](COP(O)(O)=O)C(O)=O	37.3%
4	Approved	SmallMoleculeDrug	DB00675	Tamoxifen	CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1	32.1%
5	Approved; Investigational	SmallMoleculeDrug	DB00824	Enprofylline	CCCN1C2=C(NC=N2)C(=O)NC1=O	31.6%
6	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00131	Adenosine monophosphate	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1	30.8%
7	Approved; Investigational	SmallMoleculeDrug	DB05219	Crisaborole	OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2	30.4%
8	Investigational	SmallMoleculeDrug	DB12695	Phenethyl Isothiocyanate	S=C=NCCC1=CC=CC=C1	29.6%
9	Experimental	SmallMoleculeDrug	DB08299	4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid	OC(=O)C1=CC=C(C=C1)C1=NC(C2=CC=CC(=C2)[N+]([O-])=O)=C2N=CC=CC2=C1	29.5%
10	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00143	Glutathione	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O	29.5%
11	Approved; Investigational	SmallMoleculeDrug	DB05266	Ibudilast	CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C	29.3%
12	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	28.9%
13	Experimental	SmallMoleculeDrug	DB04530	S,S-(2-Hydroxyethyl)Thiocysteine	N[C@@H](CSSCCO)C(O)=O	28.6%
14	Investigational	SmallMoleculeDrug	DB05241	XL765	NA	28.4%
15	Experimental	SmallMoleculeDrug	DB03814	2-(N-Morpholino)-Ethanesulfonic Acid	[O-]S(=O)(=O)CC[NH+]1CCOCC1	28.3%
16	Approved; Investigational	SmallMoleculeDrug	DB01254	Dasatinib	CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1	27.5%
17	Approved; Investigational	SmallMoleculeDrug	DB01412	Theobromine	CN1C=NC2=C1C(=O)NC(=O)N2C	27.0%
18	Approved	SmallMoleculeDrug	DB01656	Roflumilast	FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl	26.9%
19	Experimental	SmallMoleculeDrug	DB02315	Cyclic Guanosine Monophosphate	NC1=NC2=C(N=CN2[C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)C(=O)N1	25.6%
20	Investigational	SmallMoleculeDrug	DB06479	Propentofylline	CCCN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C	24.9%