QuartataWeb 1.0

Data source: DrugBank-all; Query type: target; # of requested predictions: 20; Secondary interactions: no
Input target 1: P29466

No. Gene UniProt ID Protein Name Pathway PDB

1 CASP1 P29466 Caspase-1 hsa04217; hsa04621; hsa04623; hsa04625; hsa05014; hsa05132; hsa05133; hsa05134; hsa05164
1BMQ; 1IBC; 1ICE; 1RWK; 1RWM; 1RWN; 1RWO; 1RWP; 1RWV; 1RWW; 1RWX; 1SC1; 1SC3; 1SC4; 2FQQ; 2H48; 2H4W; 2H4Y; 2H51; 2H54; 2HBQ; 2HBR; 2HBY; 2HBZ; 3D6F; 3D6H; 3D6M; 3E4C; 3NS7

8 known interactions (drugs) of input target (CASP1): Caspase-1

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Investigational	SmallMoleculeDrug	DB05301	LAX-101	NA
2	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
3	Investigational	SmallMoleculeDrug	DB04875	Pralnacasan	CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)C1=NC=CC2=CC=CC=C12
4	Experimental	SmallMoleculeDrug	DB07916	3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID	[H][C@@](CC(O)=O)(NC(=O)[C@@]([H])(CCCCNC(=O)C1=NC2=C(C=CC=C2O)C=C1)C1=CC=CS1)C=O
5	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
6	Experimental	SmallMoleculeDrug	DB07744	Z-Val-Ala-Asp fluoromethyl ketone	[H][C@@](C)(N=C(O)[C@@]([H])(N=C(O)OCC1=CC=CC=C1)C(C)C)C(O)=N[C@@]([H])(CC(O)=O)C(=O)CF
7	Investigational	SmallMoleculeDrug	DB05507	VX-765	NA
8	Experimental	SmallMoleculeDrug	DB07733	1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE	CN1N=C(C2=C1SC(=C2)C(=O)NCCS)C(F)(F)F

20 predicted interactions (drugs) of input target (CASP1): Caspase-1

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	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	31.5%
2	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00143	Glutathione	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O	24.1%
3	Approved; Nutraceutical	SmallMoleculeDrug	DB00126	Vitamin C	[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO	22.2%
4	Approved	BiotechDrug	DB00041	Aldesleukin	NA	21.5%
5	Approved; Investigational	BiotechDrug	DB00030	Insulin Human	NA	20.8%
6	Approved	SmallMoleculeDrug	DB00898	Ethanol	CCO	20.5%
7	Experimental	SmallMoleculeDrug	DB07246	(2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE	N[C@](CS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)(C(=O)NO)C(F)(F)F	19.3%
8	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	18.8%
9	Approved; Nutraceutical	SmallMoleculeDrug	DB00142	Glutamic Acid	N[C@@H](CCC(O)=O)C(O)=O	18.7%
10	Approved	SmallMoleculeDrug	DB01275	Hydralazine	NNC1=NN=CC2=CC=CC=C12	18.4%
11	Investigational; Withdrawn	BiotechDrug	DB00111	Daclizumab	NA	18.2%
12	Approved; Investigational	SmallMoleculeDrug	DB12267	Brigatinib	COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1	17.6%
13	Approved	BiotechDrug	DB00071	Insulin Pork	NA	17.6%
14	Approved	BiotechDrug	DB00002	Cetuximab	NA	17.5%
15	Experimental	SmallMoleculeDrug	DB07285	(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID	[H][C@@](CC(O)=O)(C(F)F)S(=O)(=O)C1=CC=C(OC)C=C1	17.4%
16	Investigational	SmallMoleculeDrug	DB01645	Genistein	OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O	17.3%
17	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00130	L-Glutamine	N[C@@H](CCC(N)=O)C(O)=O	17.2%
18	Approved; Investigational	BiotechDrug	DB00004	Denileukin diftitox	NA	16.9%
19	Approved	SmallMoleculeDrug	DB00233	Aminosalicylic Acid	NC1=CC(O)=C(C=C1)C(O)=O	16.7%
20	Approved; Investigational	SmallMoleculeDrug	DB01296	Glucosamine	N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	16.6%