Results

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Compound	Target ID	Protein name	Protein family	Gene symbol	Gene ID	Organism	Score	Rank
[1] Untitled Original SMILES: CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4 Prepared SMILES: Cc1c2cc3OCOc3cc2c[n+]2c1c1cc3OCOc3cc1CC2	P11511	Aromatase (EC 1.14.14.14) (CYPXIX) (Cytochrome P-450AROM) (Cytochrome P450 19A1) (Estrogen ...	Cytochrome P450 family	CYP19A1	1588;	Homo sapiens (Human)	0.00107324	1
	P19099	Cytochrome P450 11B2, mitochondrial (Aldosterone synthase) (ALDOS) (EC 1.14.15.4) (EC ...	Cytochrome P450 family	CYP11B2	1585;	Homo sapiens (Human)	0.00088051	2
	Q99527	G-protein coupled estrogen receptor 1 (Chemoattractant receptor-like 2) (Flow-induced endothelial ...	G-protein coupled receptor 1 family	GPER1	2852;	Homo sapiens (Human)	0.000807844	3
	P08684	Cytochrome P450 3A4 (EC 1.14.14.-) (1,8-cineole 2-exo-monooxygenase) (EC 1.14.14.56) (Albendazole ...	Cytochrome P450 family	CYP3A4	1576;	Homo sapiens (Human)	0.000775747	4
	P15538	Cytochrome P450 11B1, mitochondrial (CYPXIB1) (Cytochrome P-450c11) (Cytochrome P450C11) (Steroid ...	Cytochrome P450 family	CYP11B1	1584;	Homo sapiens (Human)	0.000680831	5
	P24530	Endothelin receptor type B (ET-B) (ET-BR) (Endothelin receptor non-selective type)	G-protein coupled receptor 1 family, Endothelin receptor subfamily, EDNRB sub-subfamily	EDNRB	1910;	Homo sapiens (Human)	0.000671552	6
	P25101	Endothelin-1 receptor (Endothelin receptor type A) (ET-A) (ETA-R) (hET-AR)	G-protein coupled receptor 1 family, Endothelin receptor subfamily, EDNRA sub-subfamily	EDNRA	1909;	Homo sapiens (Human)	0.000594583	7
	P22303	Acetylcholinesterase (AChE) (EC 3.1.1.7)	Type-B carboxylesterase/lipase family	ACHE	43;	Homo sapiens (Human)	0.000574975	8
	P21728	D(1A) dopamine receptor (Dopamine D1 receptor)	G-protein coupled receptor 1 family	DRD1	1812;	Homo sapiens (Human)	0.000529404	9
	P03372	Estrogen receptor (ER) (ER-alpha) (Estradiol receptor) (Nuclear receptor subfamily 3 ...	Nuclear hormone receptor family, NR3 subfamily	ESR1	2099;	Homo sapiens (Human)	0.000519082	10
	P00533	Epidermal growth factor receptor (EC 2.7.10.1) (Proto-oncogene c-ErbB-1) (Receptor tyrosine-protein ...	Protein kinase superfamily, Tyr protein kinase family, EGF receptor subfamily	EGFR	1956;	Homo sapiens (Human)	0.000512422	11
	P09874	Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (ADP-ribosyltransferase diphtheria toxin-like ...		PARP1	142;	Homo sapiens (Human)	0.000508709	12
	P30542	Adenosine receptor A1	G-protein coupled receptor 1 family	ADORA1	134;	Homo sapiens (Human)	0.000483766	13
	P63000	Ras-related C3 botulinum toxin substrate 1 (Cell migration-inducing gene 5 ...	Small GTPase superfamily, Rho family	RAC1	5879;	Homo sapiens (Human)	0.000479864	14
	Q92731	Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A ...	Nuclear hormone receptor family, NR3 subfamily	ESR2	2100;	Homo sapiens (Human)	0.000474862	15
	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1 (Tyr-DNA phosphodiesterase 1) (EC 3.1.4.-)	Tyrosyl-DNA phosphodiesterase family	TDP1	55775;	Homo sapiens (Human)	0.000474051	16
	P41594	Metabotropic glutamate receptor 5 (mGluR5)	G-protein coupled receptor 3 family	GRM5	2915;	Homo sapiens (Human)	0.000442984	17
	Q15722	Leukotriene B4 receptor 1 (LTB4-R 1) (LTB4-R1) (Chemoattractant receptor-like 1) ...	G-protein coupled receptor 1 family	LTB4R	1241;	Homo sapiens (Human)	0.000442816	18
	P29274	Adenosine receptor A2a	G-protein coupled receptor 1 family	ADORA2A	135;	Homo sapiens (Human)	0.000441678	19
	P08238	Heat shock protein HSP 90-beta (HSP 90) (Heat shock 84 ...	Heat shock protein 90 family	HSP90AB1	3326;	Homo sapiens (Human)	0.000435016	20

Job Information

Job ID	Submitted date	Prediction type	Method	Network	Molecular fingerprint	Other parameter(s)	Score matrix
725	2021-01-14 16:32:23	Target proteins	Balanced Substructure-Drug-Target Network-Based Inference (bSDTNBI)	Global drug-target interaction (DTI) network (version 2020)	Klekota-Roth (KR)	α = 0.4, β = 0.3, γ = -0.6, k = 2, Top 20

Results

[1] Untitled

Job Information