QuartataWeb 1.0

Data source: DrugBank-all; Query type: target; # of requested predictions: 20; Secondary interactions: no
Input target 1: P54687

No. Gene UniProt ID Protein Name Pathway PDB

1 BCAT1 P54687 Branched-chain-amino-acid aminotransferase, cytosolic hsa00270; hsa00280; hsa00290; hsa00770; hsa01100; hsa01210; hsa01230 2ABJ; 2COG; 2COI; 2COJ

6 known interactions (drugs) of input target (BCAT1): Branched-chain-amino-acid aminotransferase, cytosolic

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Approved; Nutraceutical	SmallMoleculeDrug	DB00161	L-Valine	CC(C)[C@H](N)C(O)=O
2	Experimental	SmallMoleculeDrug	DB07544	N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE	FC(F)(F)C1=CC=CC=C1S(=O)(=O)NNC(=O)C1=CC2=CC(Cl)=CC=C2O1
3	Approved; Nutraceutical	SmallMoleculeDrug	DB00149	L-Leucine	CC(C)C[C@H](N)C(O)=O
4	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00167	L-Isoleucine	CC[C@H](C)[C@H](N)C(O)=O
5	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00114	Pyridoxal Phosphate	CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O
6	Approved; Nutraceutical	SmallMoleculeDrug	DB00142	Glutamic Acid	N[C@@H](CCC(O)=O)C(O)=O

20 predicted interactions (drugs) of input target (BCAT1): Branched-chain-amino-acid aminotransferase, cytosolic

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	Approved; Nutraceutical; Vet approved	SmallMoleculeDrug	DB00145	Glycine	NCC(O)=O	40.8%
2	Approved; Nutraceutical	SmallMoleculeDrug	DB00160	L-Alanine	C[C@H](N)C(O)=O	36.9%
3	Experimental	SmallMoleculeDrug	DB02142	Pyridoxamine-5'-Phosphate	CC1=NC=C(COP(O)(O)=O)C(CN)=C1O	29.1%
4	Experimental	SmallMoleculeDrug	DB04074	Alpha-ketoisovalerate	CC(C)C(=O)C(O)=O	28.7%
5	Approved	SmallMoleculeDrug	DB00780	Phenelzine	NNCCC1=CC=CC=C1	27.8%
6	Experimental	SmallMoleculeDrug	DB02635	N-[O-Phosphono-Pyridoxyl]-Isoleucine	[H][C@](C)(CC)[C@@]([H])(NCC1=C(COP(O)(O)=O)C=NC(C)=C1O)C(O)=O	27.5%
7	Approved; Investigational	BiotechDrug	DB11300	Thrombin	NA	23.5%
8	Approved; Nutraceutical	SmallMoleculeDrug	DB00151	L-Cysteine	N[C@@H](CS)C(O)=O	22.4%
9	Approved; Nutraceutical	SmallMoleculeDrug	DB00133	Serine	N[C@@H](CO)C(O)=O	22.4%
10	Experimental	SmallMoleculeDrug	DB04083	N'-Pyridoxyl-Lysine-5'-Monophosphate	[H]\C(=N/CCCC[C@]([H])(N)C(O)=O)C1=C(COP(O)(O)=O)C=NC(C)=C1O	22.0%
11	Approved; Investigational	SmallMoleculeDrug	DB04786	Suramin	CC1=C(NC(=O)C2=CC(NC(=O)NC3=CC=CC(=C3)C(=O)NC3=C(C)C=CC(=C3)C(=O)NC3=C4C(C=C(C=C4S(O)(=O)=O)S(O)(=O)=O)=C(C=C3)S(O)(=O)=O)=CC=C2)C=C(C=C1)C(=O)NC1=C2C(C=C(C=C2S(O)(=O)=O)S(O)(=O)=O)=C(C=C1)S(O)(=O)=O	20.5%
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	20.5%
13	Approved; Investigational	SmallMoleculeDrug	DB01593	Zinc	[Zn]	19.4%
14	Approved; Investigational	BiotechDrug	DB09052	Blinatumomab	NA	19.2%
15	Experimental; Investigational	SmallMoleculeDrug	DB03496	Alvocidib	CN1CC[C@@H]([C@H](O)C1)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1Cl	18.9%
16	Experimental	SmallMoleculeDrug	DB03721	N-acetyl-alpha-neuraminic acid	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	18.7%
17	Experimental	SmallMoleculeDrug	DB02678	2-Deoxy-2-Aminogalactose	N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	18.5%
18	Approved	SmallMoleculeDrug	DB13146	Fluciclovine (18F)	N[C@]1(C[C@H]([18F])C1)C(O)=O	18.4%
19	Approved; Investigational	SmallMoleculeDrug	DB06738	Ketobemidone	CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1	17.8%
20	Approved	SmallMoleculeDrug	DB00454	Pethidine	CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1	17.7%