ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

22704609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(3-methoxyphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qu (9R)-9-(3-methoxyphenyl)-2-(1-na…

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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)	5.43	15.89	-21.53	1	6	0	69	468.582	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.61	15.82	-49.19	0	6	-1	71	467.574	5	↓ MOL2 SDF SMILES Flexibase

22704613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(3-methoxyphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qu (9S)-9-(3-methoxyphenyl)-2-(1-na…

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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)	5.43	15.89	-21.67	1	6	0	69	468.582	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.61	15.82	-49.2	0	6	-1	71	467.574	5	↓ MOL2 SDF SMILES Flexibase

22704616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(2-methoxyphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qu (9R)-9-(2-methoxyphenyl)-2-(1-na…

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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)	5.41	15.99	-21.63	1	6	0	69	468.582	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.58	15.5	-51.51	0	6	-1	71	467.574	5	↓ MOL2 SDF SMILES Flexibase

22704620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(2-methoxyphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qu (9S)-9-(2-methoxyphenyl)-2-(1-na…

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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)	5.41	15.99	-21.74	1	6	0	69	468.582	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.58	15.51	-51.73	0	6	-1	71	467.574	5	↓ MOL2 SDF SMILES Flexibase

22708914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(3-chlorophenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (9R)-9-(3-chlorophenyl)-2-(1-nap…

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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)	6.05	17.11	-18.81	1	5	0	60	473.001	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.23	17	-43.78	0	5	-1	61	471.993	4	↓ MOL2 SDF SMILES Flexibase

22708917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(3-chlorophenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (9S)-9-(3-chlorophenyl)-2-(1-nap…

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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)	6.05	17.12	-18.95	1	5	0	60	473.001	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.23	16.99	-43.9	0	5	-1	61	471.993	4	↓ MOL2 SDF SMILES Flexibase

22708926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(2-chlorophenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (9S)-9-(2-chlorophenyl)-2-(1-nap…

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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)	6.03	17	-19.74	1	5	0	60	473.001	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.20	16.68	-47.36	0	5	-1	61	471.993	4	↓ MOL2 SDF SMILES Flexibase

22708930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(2-chlorophenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (9R)-9-(2-chlorophenyl)-2-(1-nap…

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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)	6.03	17.01	-20.01	1	5	0	60	473.001	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.20	16.68	-47.38	0	5	-1	61	471.993	4	↓ MOL2 SDF SMILES Flexibase

22717701

Analogs

17097176
17097177

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-9-(o-tolyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9R)-6,6-dimethyl-2-(1-naphthylm…

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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)	6.45	17.95	-17.03	1	5	0	60	480.637	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.63	17.84	-46.24	0	5	-1	61	479.629	4	↓ MOL2 SDF SMILES Flexibase

22717705

Analogs

17097176
17097177

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-9-(o-tolyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9S)-6,6-dimethyl-2-(1-naphthylm…

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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)	6.45	17.99	-17.27	1	5	0	60	480.637	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.63	17.7	-46.6	0	5	-1	61	479.629	4	↓ MOL2 SDF SMILES Flexibase

22717712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-6,6-dimethyl-9-(m-tolyl)-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9R)-6,6-dimethyl-9-(m-tolyl)-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)	6.47	18.18	-17.73	1	5	0	60	480.637	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.65	18.11	-47.42	0	5	-1	61	479.629	4	↓ MOL2 SDF SMILES Flexibase

22717716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-6,6-dimethyl-9-(m-tolyl)-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b] (9S)-6,6-dimethyl-9-(m-tolyl)-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)	6.47	18.18	-18.04	1	5	0	60	480.637	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.65	18.11	-47.54	0	5	-1	61	479.629	4	↓ MOL2 SDF SMILES Flexibase

22717720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(4-isopropylphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b] (9R)-9-(4-isopropylphenyl)-2-(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)	6.91	18.53	-18.27	1	5	0	60	480.637	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.09	18.44	-47.29	0	5	-1	61	479.629	5	↓ MOL2 SDF SMILES Flexibase

22717724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(4-isopropylphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b] (9S)-9-(4-isopropylphenyl)-2-(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)	6.91	18.53	-18.3	1	5	0	60	480.637	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.09	18.44	-47.15	0	5	-1	61	479.629	5	↓ MOL2 SDF SMILES Flexibase

22738880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(4-dimethylaminophenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5, (9R)-9-(4-dimethylaminophenyl)-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)	5.50	17.03	-19.63	1	6	0	63	481.625	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.68	16.93	-48.88	0	6	-1	65	480.617	5	↓ MOL2 SDF SMILES Flexibase

22738884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(4-dimethylaminophenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5, (9S)-9-(4-dimethylaminophenyl)-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)	5.50	17.02	-19.57	1	6	0	63	481.625	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.68	16.93	-48.84	0	6	-1	65	480.617	5	↓ MOL2 SDF SMILES Flexibase

22739899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(4-ethoxyphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (9R)-9-(4-ethoxyphenyl)-2-(1-nap…

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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)	5.83	16.83	-18.86	1	6	0	69	482.609	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.01	16.74	-46.28	0	6	-1	71	481.601	6	↓ MOL2 SDF SMILES Flexibase

22739903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(4-ethoxyphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]qui (9S)-9-(4-ethoxyphenyl)-2-(1-nap…

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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)	5.83	16.83	-18.78	1	6	0	69	482.609	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.01	16.74	-46.15	0	6	-1	71	481.601	6	↓ MOL2 SDF SMILES Flexibase

22739915

Analogs

17098061
17098062

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(2-hydroxyphenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazol (9R)-9-(2-hydroxyphenyl)-6,6-dim…

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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)	5.99	14.84	-19.26	2	6	0	80	482.609	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.17	14.13	-44.83	1	6	-1	82	481.601	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.99	15.49	-80.3	1	6	-1	83	481.601	4	↓ MOL2 SDF SMILES Flexibase

22739919

Analogs

17098061
17098062

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(2-hydroxyphenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazol (9S)-9-(2-hydroxyphenyl)-6,6-dim…

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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)	5.99	14.76	-19.27	2	6	0	80	482.609	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.17	14.35	-47.08	1	6	-1	82	481.601	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.99	15.49	-80.16	1	6	-1	83	481.601	4	↓ MOL2 SDF SMILES Flexibase

22739923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(3-hydroxyphenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazol (9R)-9-(3-hydroxyphenyl)-6,6-dim…

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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)	5.55	14.65	-19.75	2	6	0	80	482.609	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.72	14.56	-47.1	1	6	-1	82	481.601	4	↓ MOL2 SDF SMILES Flexibase

22739927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(3-hydroxyphenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazol (9S)-9-(3-hydroxyphenyl)-6,6-dim…

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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)	5.55	14.65	-19.53	2	6	0	80	482.609	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.72	14.55	-46.79	1	6	-1	82	481.601	4	↓ MOL2 SDF SMILES Flexibase

22740791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-2-(1-naphthylmethylsulfanyl)-9-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quin (9R)-2-(1-naphthylmethylsulfanyl…

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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)	5.33	17.31	-23.09	1	8	0	106	483.553	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.51	17.19	-43.23	0	8	-1	107	482.545	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	5.69	-11.33	1	5	0	59	322.43	5	↓ MOL2 SDF SMILES Flexibase

22740795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-2-(1-naphthylmethylsulfanyl)-9-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quin (9S)-2-(1-naphthylmethylsulfanyl…

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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)	5.33	17.31	-23.36	1	8	0	106	483.553	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.51	17.18	-43.43	0	8	-1	107	482.545	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	6.36	-13.04	1	6	0	72	342.395	5	↓ MOL2 SDF SMILES Flexibase

22742094

Analogs

17098973
17098974

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(3-fluorophenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo (9R)-9-(3-fluorophenyl)-6,6-dime…

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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)	6.19	17.58	-18.9	1	5	0	60	484.6	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.37	17.48	-44.09	0	5	-1	61	483.592	4	↓ MOL2 SDF SMILES Flexibase

22742098

Analogs

17098973
17098974

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Popular Name: (9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo (9S)-9-(3-fluorophenyl)-6,6-dime…

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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)	6.19	17.58	-18.63	1	5	0	60	484.6	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.37	17.47	-43.94	0	5	-1	61	483.592	4	↓ MOL2 SDF SMILES Flexibase

22742102

Analogs

17098975
17098976

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Popular Name: (9S)-9-(2-fluorophenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo (9S)-9-(2-fluorophenyl)-6,6-dime…

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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)	6.17	17.53	-21.72	1	5	0	60	484.6	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.34	16.96	-49.26	0	5	-1	61	483.592	4	↓ MOL2 SDF SMILES Flexibase

22742106

Analogs

17098975
17098976

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Popular Name: (9R)-9-(2-fluorophenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo (9R)-9-(2-fluorophenyl)-6,6-dime…

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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)	6.17	17.54	-21.28	1	5	0	60	484.6	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.34	16.96	-49.02	0	5	-1	61	483.592	4	↓ MOL2 SDF SMILES Flexibase

22742205

Analogs

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Popular Name: (9R)-9-(4-methylsulfanylphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5 (9R)-9-(4-methylsulfanylphenyl)-…

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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)	5.83	17.61	-18.49	1	5	0	60	484.65	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.01	17.54	-45.99	0	5	-1	61	483.642	5	↓ MOL2 SDF SMILES Flexibase

22742209

Analogs

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Popular Name: (9S)-9-(4-methylsulfanylphenyl)-2-(1-naphthylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5 (9S)-9-(4-methylsulfanylphenyl)-…

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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)	5.83	17.62	-18.41	1	5	0	60	484.65	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.01	17.54	-45.88	0	5	-1	61	483.642	5	↓ MOL2 SDF SMILES Flexibase

22754089

Analogs

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Popular Name: (9R)-9-(4-ethylphenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[ (9R)-9-(4-ethylphenyl)-6,6-dimet…

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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)	6.96	18.95	-17.3	1	5	0	60	494.664	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.14	18.87	-46.97	0	5	-1	61	493.656	5	↓ MOL2 SDF SMILES Flexibase

22754094

Analogs

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Popular Name: (9S)-9-(4-ethylphenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[ (9S)-9-(4-ethylphenyl)-6,6-dimet…

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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)	6.96	18.95	-17.51	1	5	0	60	494.664	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.14	18.87	-47.07	0	5	-1	61	493.656	5	↓ MOL2 SDF SMILES Flexibase

22757059

Analogs

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Popular Name: (9R)-9-(2-methoxyphenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazol (9R)-9-(2-methoxyphenyl)-6,6-dim…

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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)	6.06	16.9	-20.78	1	6	0	69	496.636	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.24	16.34	-48.51	0	6	-1	71	495.628	5	↓ MOL2 SDF SMILES Flexibase

22757065

Analogs

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Popular Name: (9S)-9-(2-methoxyphenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazol (9S)-9-(2-methoxyphenyl)-6,6-dim…

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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)	6.06	16.9	-20.46	1	6	0	69	496.636	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.24	16.35	-48.05	0	6	-1	71	495.628	5	↓ MOL2 SDF SMILES Flexibase

22757070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(3-methoxyphenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazol (9R)-9-(3-methoxyphenyl)-6,6-dim…

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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)	6.08	16.8	-20.63	1	6	0	69	496.636	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.26	16.71	-49.12	0	6	-1	71	495.628	5	↓ MOL2 SDF SMILES Flexibase

22757075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(3-methoxyphenyl)-6,6-dimethyl-2-(1-naphthylmethylsulfanyl)-4,5,7,9-tetrahydro-[1,2,4]triazol (9S)-9-(3-methoxyphenyl)-6,6-dim…

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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)	6.08	16.8	-20.38	1	6	0	69	496.636	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.26	16.7	-48.9	0	6	-1	71	495.628	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 110507
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 = 110507 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=110507&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": "110507"        

    });
</script>

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