QuartataWeb 1.0

Data source: DrugBank-all; Query type: target; # of requested predictions: 20; Secondary interactions: no
Input target 1: P52732

No. Gene UniProt ID Protein Name Pathway PDB

1 KIF11 P52732 Kinesin-like protein KIF11 NA
1II6; 1Q0B; 1X88; 1YRS; 2FKY; 2FL2; 2FL6; 2FME; 2G1Q; 2GM1; 2IEH; 2PG2; 2Q2Y; 2Q2Z; 2UYI; 2UYM; 2WOG; 2X2R; 2X7C; 2X7D; 2X7E; 2XAE; 3CJO; 3HQD; 3K3B; 3K5E; 3KEN; 3L9H; 3WPN; 3ZCW; 4A1Z; 4A28; 4A50; 4A51; 4A5Y; 4AP0; 4AQV; 4AQW; 4AS7; 4B7B; 4BBG; 4BXN; 4CK5; 4CK6; 4CK7

12 known interactions (drugs) of input target (KIF11): Kinesin-like protein KIF11

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Experimental	SmallMoleculeDrug	DB04331	Monastrol	[H][C@]1(NC(=S)NC(C)=C1C(=O)OCC)C1=CC=CC(O)=C1
2	Experimental	SmallMoleculeDrug	DB08244	(1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE	[H][C@](N)(C1CC1)C(=O)N1CC(=C[C@@]1([H])C1=CC=CC=C1)C1=CC(F)=CC=C1F
3	Experimental	SmallMoleculeDrug	DB03996	3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol	[H][C@]1(CC(=NN1C(C)=O)C1=C(Cl)C=CC=C1)C1=CC=CC(O)=C1
4	Experimental	SmallMoleculeDrug	DB08037	(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide	[H][C@@]1(F)CN(C)CC[C@]1([H])N(C)C(=O)N1CC(=C[C@@]1(CO)C1=CC=CC=C1)C1=CC(F)=CC=C1F
5	Experimental	SmallMoleculeDrug	DB07064	(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE	[H][C@@]1(CN(CC2=C1C=CC(C)=C2C)C(=O)N(C)C)C1=CC(O)=CC=C1
6	Experimental	SmallMoleculeDrug	DB08032	N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE	CCN(CC)C(=O)C1=C(NC(=O)C2=CC=CS2)SC2=C1CCCC2
7	Investigational	SmallMoleculeDrug	DB06040	Filanesib	CON(C)C(=O)N1N=C(S[C@@]1(CCCN)C1=CC=CC=C1)C1=CC(F)=CC=C1F
8	Experimental	SmallMoleculeDrug	DB08198	[(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE	[H][C@@]1(NC(=S)N(C)C(C)=C1C(=O)C1=CC=CC=C1)C1=CC(O)=CC=C1
9	Experimental	SmallMoleculeDrug	DB08246	(2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE	[H][C@]1(C=C(CN1C(=O)N(C)C)C1=CC(F)=CC=C1F)C1=CC=CC=C1
10	Experimental	SmallMoleculeDrug	DB08239	(2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE	[H][C@]1(C=C(CN1C(=O)N(C)C1CCNCC1)C1=CC(F)=CC=C1F)C1=CC=CC=C1
11	Experimental	SmallMoleculeDrug	DB08033	(5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE	[H][C@@]1(C)CCC2=C(C1)C(C(=O)N(CC)CC)=C(NC(=O)C1=CC=CS1)S2
12	Experimental	SmallMoleculeDrug	DB08250	(5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE	CCNC(=O)N1N=C(C[C@@]1(CCCN)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1

20 predicted interactions (drugs) of input target (KIF11): Kinesin-like protein KIF11

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	36.1%
2	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00755	Tretinoin	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O	29.5%
3	Approved; Nutraceutical	SmallMoleculeDrug	DB00157	NADH	NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O	29.2%
4	Approved; Investigational	SmallMoleculeDrug	DB00464	Sodium Tetradecyl Sulfate	[Na+].CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O	25.0%
5	Approved; Nutraceutical	SmallMoleculeDrug	DB00117	Histidine	N[C@@H](CC1=CN=CN1)C(O)=O	24.5%
6	Approved; Nutraceutical; Vet approved	SmallMoleculeDrug	DB04272	Citric Acid	OC(=O)CC(O)(CC(O)=O)C(O)=O	24.4%
7	Approved	SmallMoleculeDrug	DB00200	Hydroxocobalamin	[N+]1=2[Co-3]345([N+]6=C7[C@H]([C@@](CC(=O)N)(C)[C@@]6([C@@]6(N3C(=C(C)C3=[N+]4C(C(C)(C)[C@@H]3CCC(=O)N)=CC3=[N+]5C(=C7C)[C@@](CC(=O)N)([C@@H]3CCC(=O)N)C)[C@@](C)([C@H]6CC(=O)N)CCC(NC[C@@H](C)OP(=O)(O[C@@H]3[C@H](O[C@H](N(C4=CC(=C(C=C14)C)C)C=2)[C@@H]3O)CO)[O-])=O)[H])C)CCC(=O)N)O[H]	23.8%
8	Approved; Investigational; Vet approved	SmallMoleculeDrug	DB00720	Clodronic Acid	OP(O)(=O)C(Cl)(Cl)P(O)(O)=O	22.1%
9	Investigational	SmallMoleculeDrug	DB04847	Roxadustat	CC1=NC(C(=O)NCC(O)=O)=C(O)C2=CC=C(OC3=CC=CC=C3)C=C12	21.1%
10	Approved; Investigational	SmallMoleculeDrug	DB01593	Zinc	[Zn]	20.9%
11	Investigational	SmallMoleculeDrug	DB05075	TG-100801	CC1=C2N=C(NC3=CC=C(OCCN4CCCC4)C=C3)N=NC2=CC(=C1)C1=CC(OC(=O)C2=CC=CC=C2)=CC=C1Cl	20.3%
12	Approved	SmallMoleculeDrug	DB01020	Isosorbide Mononitrate	[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O	19.6%
13	Investigational	SmallMoleculeDrug	DB12742	Amuvatinib	S=C(NCC1=CC=C2OCOC2=C1)N1CCN(CC1)C1=NC=NC2=C1OC1=C2C=CC=C1	19.6%
14	Experimental	SmallMoleculeDrug	DB07814	GIBBERELLIN A3	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@]([H])(C(O)=O)[C@]1([H])[C@]3(C)C(=O)O[C@]21C=C[C@]3([H])O	19.1%
15	Approved; Nutraceutical	SmallMoleculeDrug	DB00129	Ornithine	NCCC[C@H](N)C(O)=O	19.1%
16	Approved	SmallMoleculeDrug	DB00619	Imatinib	CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1	18.7%
17	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	18.7%
18	Experimental	SmallMoleculeDrug	DB07202	6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE	CC1=NOC(=C1)C1=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2	18.7%
19	Approved; Investigational	SmallMoleculeDrug	DB06712	Nilvadipine	COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N	18.4%
20	Approved; Nutraceutical; Vet approved	SmallMoleculeDrug	DB00162	Vitamin A	C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C	18.4%