ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.68	4.16	-85.24	3	4	2	40	233.381	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	1.72	-26.79	2	4	1	38	232.373	7	↓ MOL2 SDF SMILES Flexibase

52341570

Analogs

42581450
42581453
42581456
42581459

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Popular Name: N-[(1S)-1-cyclohexylethyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1S)-1-cyclohexylethyl]-5,6-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	6.97	-25.24	2	2	1	26	227.397	3	↓ MOL2 SDF SMILES Flexibase

52341572

Analogs

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Popular Name: N-[(1R)-1-cyclohexylethyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1R)-1-cyclohexylethyl]-5,6-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	6.97	-25.25	2	2	1	26	227.397	3	↓ MOL2 SDF SMILES Flexibase

52341616

Analogs

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Popular Name: N-[(1S)-1-cyclohexylpropyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1S)-1-cyclohexylpropyl]-5,6-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	7.12	-24.9	2	2	1	26	241.424	4	↓ MOL2 SDF SMILES Flexibase

52341618

Analogs

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Popular Name: N-[(1R)-1-cyclohexylpropyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1R)-1-cyclohexylpropyl]-5,6-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	7.14	-25.04	2	2	1	26	241.424	4	↓ MOL2 SDF SMILES Flexibase

13678103

Analogs

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Popular Name: BLAHone BLAHone

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-2-E	Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic	Eukaryotes	437	0.64	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	437	0.64	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	437	0.64	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	1.98	-13.57	1	6	0	76	209.234	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	1.05	-50.6	0	6	-1	80	208.226	0	↓ MOL2 SDF SMILES Flexibase

2086854

Analogs

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Popular Name: methanesulfonic-acid-[(6S)-2-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazin-6-yl methanesulfonic-acid-[(6S)-2-(4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	-5.48	-16.9	0	6	0	74	345.833	3	↓ MOL2 SDF SMILES Flexibase

2086855

Analogs

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Popular Name: methanesulfonic-acid-[(6R)-2-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazin-6-yl methanesulfonic-acid-[(6R)-2-(4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	-5.46	-13.63	0	6	0	74	345.833	3	↓ MOL2 SDF SMILES Flexibase

52509444

Analogs

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Popular Name: (S)-4-(2,4-Difluoro-5-(pyrimidin-5-yl)phenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine (S)-4-(2,4-Difluoro-5-(pyrimidin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	7.12	-34.55	3	4	1	66	321.376	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.65	6.34	-35.71	3	4	1	63	321.376	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.43	-10.66	-57.12	7	12	-1	209	365.315	7	↓ MOL2 SDF SMILES Flexibase

62996857

Analogs

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Popular Name: N-[4-(1-piperidyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[4-(1-piperidyl)phenyl]-5,6-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	7.99	-26.41	2	3	1	29	276.429	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	8.02	-6.36	1	3	0	28	275.421	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	8.62	-75.45	3	3	2	30	277.437	3	↓ MOL2 SDF SMILES Flexibase

62996866

Analogs

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Popular Name: N-(4-pyrrolidin-1-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine N-(4-pyrrolidin-1-ylphenyl)-5,6-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	7.3	-26.52	2	3	1	29	262.402	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	7.57	-5.43	1	3	0	28	261.394	3	↓ MOL2 SDF SMILES Flexibase

63100801

Analogs

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Popular Name: N-(3,3,3-trifluoropropyl)-5,6-dihydro-4H-1,3-thiazin-2-amine N-(3,3,3-trifluoropropyl)-5,6-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	4.14	-29.92	2	2	1	26	213.248	4	↓ MOL2 SDF SMILES Flexibase

69667924

Analogs

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Popular Name: N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1S)-2-cyclopropyl-1-methyl-e…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	6.03	-24.66	2	2	1	26	199.343	4	↓ MOL2 SDF SMILES Flexibase

69667928

Analogs

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Popular Name: N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1R)-2-cyclopropyl-1-methyl-e…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	6.11	-25.02	2	2	1	26	199.343	4	↓ MOL2 SDF SMILES Flexibase

69668025

Analogs

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Popular Name: N-[(1S)-1-(cyclopropylmethyl)propyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1S)-1-(cyclopropylmethyl)pro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	6.09	-24.55	2	2	1	26	213.37	5	↓ MOL2 SDF SMILES Flexibase

69668029

Analogs

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Popular Name: N-[(1R)-1-(cyclopropylmethyl)propyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1R)-1-(cyclopropylmethyl)pro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	6.18	-25	2	2	1	26	213.37	5	↓ MOL2 SDF SMILES Flexibase

69676958

Analogs

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Popular Name: N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1S,2R,4R)-2,4-dimethylcycloh…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	7.24	-24.68	2	2	1	26	227.397	2	↓ MOL2 SDF SMILES Flexibase

69676963

Analogs

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Popular Name: N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1S,2R,4S)-2,4-dimethylcycloh…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	6.62	-24.84	2	2	1	26	227.397	2	↓ MOL2 SDF SMILES Flexibase

69676966

Analogs

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Popular Name: N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1R,2R,4R)-2,4-dimethylcycloh…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	6.95	-24.98	2	2	1	26	227.397	2	↓ MOL2 SDF SMILES Flexibase

69676969

Analogs

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Popular Name: N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1R,2R,4S)-2,4-dimethylcycloh…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	6.72	-25.04	2	2	1	26	227.397	2	↓ MOL2 SDF SMILES Flexibase

69805529

Analogs

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Popular Name: N-[(1S)-1-cyclopentylethyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1S)-1-cyclopentylethyl]-5,6-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	6.26	-25.15	2	2	1	26	213.37	3	↓ MOL2 SDF SMILES Flexibase

69805531

Analogs

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Popular Name: N-[(1R)-1-cyclopentylethyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1R)-1-cyclopentylethyl]-5,6-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	6.22	-25.01	2	2	1	26	213.37	3	↓ MOL2 SDF SMILES Flexibase

67172750

Analogs

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Popular Name: 6-oxo-3,4-dihydro-2H,6H-[1,3]thiazino[2,3-b]quinazoline-9-carboxylic acid 6-oxo-3,4-dihydro-2H,6H-[1,3]thi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	6.5	-52.32	0	5	-1	75	261.282	1	↓ MOL2 SDF SMILES Flexibase

37181030

Analogs

42865871
42865874
42865877
42865880

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Popular Name: N-(cyclobutylmethyl)-5,6-dihydro-4H-1,3-thiazin-2-amine N-(cyclobutylmethyl)-5,6-dihydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.71	5.07	-25.14	2	2	1	26	185.316	3	↓ MOL2 SDF SMILES Flexibase

49231574

Analogs

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Popular Name: N-[2-[2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine N-[2-[2-(5,6-dihydro-4H-1,3-thia…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.53	9.85	-33.33	3	4	1	51	369.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	10.16	-11.05	2	4	0	49	368.531	5	↓ MOL2 SDF SMILES Flexibase

49236386

Analogs

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Popular Name: N-(dicyclopropylmethyl)-5,6-dihydro-4H-1,3-thiazin-2-amine N-(dicyclopropylmethyl)-5,6-dihy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	7.21	-24.88	2	2	1	26	211.354	4	↓ MOL2 SDF SMILES Flexibase

49236415

Analogs

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Popular Name: N-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1S)-2-imidazol-1-yl-1-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.68	6.34	-33.22	2	4	1	44	225.341	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	6.85	-81.98	3	4	2	45	226.349	4	↓ MOL2 SDF SMILES Flexibase

49236417

Analogs

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Popular Name: N-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1R)-2-imidazol-1-yl-1-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.68	6.28	-32.83	2	4	1	44	225.341	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	6.78	-83.82	3	4	2	45	226.349	4	↓ MOL2 SDF SMILES Flexibase

49361034

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.86	3.81	-27.52	2	4	1	52	203.287	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.33	-5.32	1	4	0	51	202.279	4	↓ MOL2 SDF SMILES Flexibase

49361037

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.86	3.81	-27.65	2	4	1	52	203.287	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.34	-5.21	1	4	0	51	202.279	4	↓ MOL2 SDF SMILES Flexibase

49403678

Analogs

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Popular Name: 9-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-[1,3]thiazino[2,3-b]quinazolin-6-one 9-(pyrrolidine-1-carbonyl)-3,4-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	6.94	-13.67	0	5	0	55	315.398	1	↓ MOL2 SDF SMILES Flexibase

49403681

Analogs

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Popular Name: 9-(4-benzylpiperidine-1-carbonyl)-3,4-dihydro-2H-[1,3]thiazino[2,3-b]quinazolin-6-one 9-(4-benzylpiperidine-1-carbonyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	12.11	-13.52	0	5	0	55	419.55	3	↓ MOL2 SDF SMILES Flexibase

49403684

Analogs

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Popular Name: 9-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-[1,3]thiazino[2,3-b]quinazolin-6-one 9-(3,4-dihydro-1H-isoquinoline-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	9.96	-12.87	0	5	0	55	377.469	1	↓ MOL2 SDF SMILES Flexibase

49403687

Analogs

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Popular Name: 9-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-[1,3]thiazino[2,3-b]quinazolin-6-one 9-[4-(2,3-dimethylphenyl)piperaz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	12.01	-12.43	0	6	0	58	434.565	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	11.78	-47.18	1	6	1	60	435.573	2	↓ MOL2 SDF SMILES Flexibase

49403690

Analogs

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Popular Name: 9-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-[1,3]thiazino[2,3-b]quinazolin-6-one 9-[4-(2,5-dimethylphenyl)piperaz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	12.13	-12.33	0	6	0	58	434.565	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	11.93	-47.08	1	6	1	60	435.573	2	↓ MOL2 SDF SMILES Flexibase

49403693

Analogs

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Popular Name: 9-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-[1,3]thiazino[2,3-b]quinazolin-6-one 9-[4-(2-methoxyphenyl)piperazine…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	9.79	-14.26	0	7	0	68	436.537	3	↓ MOL2 SDF SMILES Flexibase

49403696

Analogs

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Popular Name: 9-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-[1,3]thiazino[2,3-b]quinazolin-6-one 9-[4-(3-methoxyphenyl)piperazine…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	9.24	-14.33	0	7	0	68	436.537	3	↓ MOL2 SDF SMILES Flexibase

49403699

Analogs

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Popular Name: 9-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-[1,3]thiazino[2,3-b]quinazolin-6-one 9-[4-(3-chlorophenyl)piperazine-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	10.45	-13.13	0	6	0	58	440.956	2	↓ MOL2 SDF SMILES Flexibase

49403702

Analogs

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Popular Name: 9-[4-(4-chlorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-[1,3]thiazino[2,3-b]quinazolin-6-one 9-[4-(4-chlorophenyl)piperazine-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	10.46	-13.5	0	6	0	58	440.956	2	↓ MOL2 SDF SMILES Flexibase

49403705

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	7.57	-15.51	0	8	0	85	402.476	3	↓ MOL2 SDF SMILES Flexibase

49403708

Analogs

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Popular Name: N-benzyl-6-oxo-3,4-dihydro-2H-[1,3]thiazino[2,3-b]quinazoline-9-carboxamide N-benzyl-6-oxo-3,4-dihydro-2H-[1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	8.1	-13.9	1	5	0	64	351.431	3	↓ MOL2 SDF SMILES Flexibase

49403711

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-6-oxo-3,4-dihydro-2H-[1,3]thiazino[2,3-b]quinazoline-9-carboxamide N-[(4-methoxyphenyl)methyl]-6-ox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	7.4	-15.16	1	6	0	73	381.457	4	↓ MOL2 SDF SMILES Flexibase

49403712

Analogs

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Popular Name: 6-oxo-N-[(4-propoxyphenyl)methyl]-3,4-dihydro-2H-[1,3]thiazino[2,3-b]quinazoline-9-carboxamide 6-oxo-N-[(4-propoxyphenyl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	9.12	-14.73	1	6	0	73	409.511	6	↓ MOL2 SDF SMILES Flexibase

49403715

Analogs

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Popular Name: N-[(2,5-dimethoxyphenyl)methyl]-6-oxo-3,4-dihydro-2H-[1,3]thiazino[2,3-b]quinazoline-9-carboxamide N-[(2,5-dimethoxyphenyl)methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	6.71	-16.28	1	7	0	82	411.483	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 89998
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 89998 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=89998&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "89998"        

    });
</script>

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