QuartataWeb 1.0

Data source: DrugBank-all; Query type: target; # of requested predictions: 20; Secondary interactions: no
Input target 1: P62942

No. Gene UniProt ID Protein Name Pathway PDB

1 FKBP1A P62942 Peptidyl-prolyl cis-trans isomerase FKBP1A NA
1A7X; 1B6C; 1BKF; 1BL4; 1D6O; 1D7H; 1D7I; 1D7J; 1EYM; 1F40; 1FAP; 1FKB; 1FKD; 1FKF; 1FKG; 1FKH; 1FKI; 1FKJ; 1FKR; 1FKS; 1FKT; 1J4H; 1J4I; 1J4R; 1NSG; 1QPF; 1QPL; 2DG3; 2DG4; 2DG9; 2FAP; 2FKE; 2PPN; 2PPO; 2PPP; 2RSE; 3FAP; 3H9R; 3MDY; 4DH0; 4FAP; 4IPX; 4N19; 4ODP; 4ODQ; 4ODR

16 known interactions (drugs) of input target (FKBP1A): Peptidyl-prolyl cis-trans isomerase FKBP1A

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Experimental	SmallMoleculeDrug	DB03338	Heptyl-Beta-D-Glucopyranoside	[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCC)[C@]1([H])O
2	Experimental	SmallMoleculeDrug	DB03621	L-709,587	[H]\C(=C(\C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@]([H])(C[C@@]2([H])C)OC)[C@]([H])(C[C@@]([H])(C)[C@]([H])(O)\C(C)=C([H])\[C@@]([H])(CC)C(=O)C[C@]([H])(O)[C@@]1([H])C)OC)[C@]1([H])CC[C@@]([H])(OC2=CC=C3N(C)C=CC3=C2)[C@@]([H])(C1)OC
3	Experimental	SmallMoleculeDrug	DB01723	{3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid	[H][C@](CCC1=CC(OC)=C(OC)C=C1)(OC(=O)[C@]1([H])CCCCN1C(=O)[C@@]([H])(CC)C1=CC(OC)=C(OC)C(OC)=C1)C1=CC(OCC(O)=O)=CC=C1
4	Experimental	SmallMoleculeDrug	DB01712	(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Phenylalanine Ethyl Ester	[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)OCC
5	Experimental	SmallMoleculeDrug	DB08231	Myristic acid	CCCCCCCCCCCCCC(O)=O
6	Experimental	SmallMoleculeDrug	DB02888	FKB-001	COC1=CC(=CC(OC)=C1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCC1=CC=CC=C1)CCCC1=CN=CC=C1
7	Approved; Investigational	SmallMoleculeDrug	DB00877	Sirolimus	[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
8	Experimental	SmallMoleculeDrug	DB08597	6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine	C(CN1CCCCC1)OC1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=NC=C1
9	Experimental	SmallMoleculeDrug	DB04094	4-Hydroxy-2-Butanone	CC(=O)CCO
10	Experimental	SmallMoleculeDrug	DB04012	(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine	[H][C@@](CC(C)C)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(O)=O
11	Experimental	SmallMoleculeDrug	DB02311	Methyl Methylsulfinylmethyl Sulfide	CSC[S@](C)=O
12	Experimental	SmallMoleculeDrug	DB01951	Gpi-1046	[H][C@]1(CCCN1C(=O)C(=O)C(C)(C)CC)C(=O)OCCCC1=CN=CC=C1
13	Approved; Investigational	SmallMoleculeDrug	DB00337	Pimecrolimus	[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC
14	Approved; Investigational	SmallMoleculeDrug	DB00864	Tacrolimus	CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
15	Experimental	SmallMoleculeDrug	DB08520	(21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE	[H][C@@]12CCCCN1C(=O)C(=O)C(C)(C)COC(=O)CCCCCCCCCCCOC2=O
16	Investigational	SmallMoleculeDrug	DB05814	GPI-1485	CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(O)=O

20 predicted interactions (drugs) of input target (FKBP1A): Peptidyl-prolyl cis-trans isomerase FKBP1A

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	Experimental	SmallMoleculeDrug	DB02451	B-nonylglucoside	CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	30.8%
2	Experimental	SmallMoleculeDrug	DB08342	S-PALMITOYL-L-CYSTEINE	[H][C@](N)(CSC(=O)CCCCCCCCCCCCCCC)C(O)=O	29.7%
3	Approved	SmallMoleculeDrug	DB01592	Iron	[Fe]	26.1%
4	Approved; Investigational	SmallMoleculeDrug	DB00909	Zonisamide	NS(=O)(=O)CC1=NOC2=CC=CC=C12	25.9%
5	Experimental	SmallMoleculeDrug	DB08356	4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol	COC1=CC=C(C=C1)C1=C(C)NN=C1C1=C(O)C=C(O)C=C1	25.0%
6	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00755	Tretinoin	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O	24.5%
7	Experimental	SmallMoleculeDrug	DB06982	(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid	[H][C@@](CCCCCCNC(=O)OC(C)(C)C)(C(O)=O)C1=CNC2=C1C=CC=C2	24.4%
8	Approved	SmallMoleculeDrug	DB03754	Tromethamine	NC(CO)(CO)CO	23.7%
9	Investigational	SmallMoleculeDrug	DB05241	XL765	NA	23.0%
10	Approved	SmallMoleculeDrug	DB00973	Ezetimibe	O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1	22.7%
11	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00118	Ademetionine	[H][C@](N)(CC[S+](C)C[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C([O-])=O	22.2%
12	Experimental	SmallMoleculeDrug	DB04315	Guanosine-5'-Diphosphate	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1	22.2%
13	Experimental	SmallMoleculeDrug	DB04137	Guanosine-5'-Triphosphate	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1	21.7%
14	Approved	SmallMoleculeDrug	DB01594	Cinolazepam	OC1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)N(CCC#N)C1=O	21.2%
15	Experimental	SmallMoleculeDrug	DB07360	1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea	FC(F)(F)C1=CC=CC(NC(=O)NC2=NC=C(CCNC3=NC=NC4=C3SC=C4)S2)=C1	21.1%
16	Experimental	SmallMoleculeDrug	DB03222	dATP	NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	21.1%
17	Approved	SmallMoleculeDrug	DB00202	Succinylcholine	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	21.1%
18	Approved	BiotechDrug	DB08904	Certolizumab pegol	NA	20.9%
19	Approved	SmallMoleculeDrug	DB00862	Vardenafil	CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1	20.5%
20	Approved; Investigational	BiotechDrug	DB00052	Somatotropin	NA	20.5%