QuartataWeb 1.0

12 known interactions (drugs) of input target (CASP3): Caspase-3

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Experimental	SmallMoleculeDrug	DB08251	4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID	[H][C@@](CC(O)=O)(NC(=O)C1=CN=CC(=C1)C1=CC=C(C=C1)C(O)=O)C=O
2	Experimental	SmallMoleculeDrug	DB03124	5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid	[H][C@@](CC(O)=O)(NC(=O)C1=CC=C(CNS(=O)(=O)C2=CC(C(O)=O)=C(O)C=C2)C=C1)C(C)=O
3	Experimental	SmallMoleculeDrug	DB06862	2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID	OC(=O)C1=C(O)C=CC(=C1)S(=O)(=O)NCCS
4	Experimental	SmallMoleculeDrug	DB08497	(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate	[H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC=C1
5	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
6	Approved; Experimental	SmallMoleculeDrug	DB13751	Glycyrrhizic acid	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
7	Investigational	SmallMoleculeDrug	DB05408	Emricasan	C[C@H](NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F
8	Experimental	SmallMoleculeDrug	DB08213	1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE	[H][C@@]1(COC2=CC=CC=C2)CCCN1S(=O)(=O)C1=CC2=C(C=C1)N(C)C(=O)C2=O
9	Experimental	SmallMoleculeDrug	DB07696	methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate	[H][C@@](CC(=O)OC)(NC(=O)OC(C)(C)C)C(C)=O
10	Experimental	SmallMoleculeDrug	DB08499	N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide	FCCOC1=CC=CC(NC(=O)CCC(=O)NC2=CC=C3C(=O)NC(=O)C(=O)C3=C2)=C1
11	Experimental	SmallMoleculeDrug	DB08229	[N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACETIC ACID	[H][C@](O)(CC(=O)N(N)CC(O)=O)C(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1
12	Experimental	SmallMoleculeDrug	DB08498	(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate	[H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC(Cl)=C1

20 predicted interactions (drugs) of input target (CASP3): Caspase-3

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	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	30.7%
2	Approved; Investigational	SmallMoleculeDrug	DB01593	Zinc	[Zn]	28.8%
3	Investigational	SmallMoleculeDrug	DB05767	Andrographolide	[H]\C(C[C@]1([H])C(=C)CC[C@]2([H])[C@](C)(CO)[C@]([H])(O)CC[C@@]12C)=C1/C(=O)OC[C@@]1([H])O	27.4%
4	Approved	SmallMoleculeDrug	DB00675	Tamoxifen	CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1	25.8%
5	Approved	BiotechDrug	DB10770	Foreskin fibroblast (neonatal)	NA	25.3%
6	Approved; Investigational	SmallMoleculeDrug	DB01296	Glucosamine	N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	25.2%
7	Approved	SmallMoleculeDrug	DB02659	Cholic Acid	[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C	25.2%
8	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	24.5%
9	Investigational	SmallMoleculeDrug	DB04869	Olcegepant	[H][C@@](CCCCN)(N=C(O)[C@@]([H])(CC1=CC(Br)=C(O)C(Br)=C1)N=C(O)N1CCC(CC1)N1CC2=CC=CC=C2N=C1O)C(=O)N1CCN(CC1)C1=CC=NC=C1	24.4%
10	Approved; Investigational; Withdrawn	SmallMoleculeDrug	DB01041	Thalidomide	O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12	24.2%
11	Experimental	SmallMoleculeDrug	DB02379	Beta-D-Glucose	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	24.2%
12	Experimental	SmallMoleculeDrug	DB04447	1,4-Dithiothreitol	O[C@@H](CS)[C@@H](O)CS	23.7%
13	Investigational	SmallMoleculeDrug	DB05507	VX-765	NA	23.5%
14	Approved; Investigational; Vet approved	SmallMoleculeDrug	DB13953	Estradiol benzoate	[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(OC(=O)C5=CC=CC=C5)=CC=C4[C@@]3([H])CC[C@]12C	22.6%
15	Experimental	SmallMoleculeDrug	DB08848	Guvacine	OC(=O)C1=CCCNC1	21.5%
16	Experimental	SmallMoleculeDrug	DB04464	N-Formylmethionine	[H][C@@](CCSC)(NC=O)C(O)=O	21.3%
17	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	20.5%
18	Approved; Investigational	SmallMoleculeDrug	DB11703	Acalabrutinib	CC#CC(=O)N1CCC[C@H]1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1	20.0%
19	Experimental	SmallMoleculeDrug	DB06834	N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide	CN1C=C(C2=CC3=CC=CN=C3N2)C2=CC(=CC=C12)C(=O)NC(C)(C)CO	20.0%
20	Approved; Investigational	SmallMoleculeDrug	DB06439	Tyloxapol	NA	19.9%