ZINC 12

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ZINC Item

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22661539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxam 1-[2-[[4-cyclohexyl-5-(3,4-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)	2.90	8.56	-23.43	2	9	0	113	487.626	8	↓ MOL2 SDF SMILES Flexibase

13128208

Analogs

13128209
5213044
5213045
9729936

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethyl-1-piperidy 2-[[4-cyclohexyl-5-(4-methoxyphe…

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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)	5.37	12.82	-10.56	0	6	0	60	442.629	6	↓ MOL2 SDF SMILES Flexibase

13128209

Analogs

5213044
5213045
5213056

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethyl-1-piperidy 2-[[4-cyclohexyl-5-(4-methoxyphe…

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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)	5.37	13.16	-10.47	0	6	0	60	442.629	6	↓ MOL2 SDF SMILES Flexibase

13253849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carb (3R)-1-[2-[[5-(4-tert-butylpheny…

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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)	5.48	14.61	-56.68	0	7	-1	91	483.658	7	↓ MOL2 SDF SMILES Flexibase

13253851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carb (3S)-1-[2-[[5-(4-tert-butylpheny…

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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)	5.48	14.63	-56.79	0	7	-1	91	483.658	7	↓ MOL2 SDF SMILES Flexibase

13253870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carb (2R)-1-[2-[[5-(4-tert-butylpheny…

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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)	4.14	15.51	-66.49	0	7	-1	91	483.658	7	↓ MOL2 SDF SMILES Flexibase

13253872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carb (2S)-1-[2-[[5-(4-tert-butylpheny…

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Activity (Go SEA)

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)	4.14	15.49	-66.52	0	7	-1	91	483.658	7	↓ MOL2 SDF SMILES Flexibase

13255172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carb (3R)-1-[2-[[4-cyclohexyl-5-(2,4-…

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Activity (Go SEA)

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)	5.05	13.32	-56.89	0	7	-1	91	496.44	6	↓ MOL2 SDF SMILES Flexibase

13255175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carb (3S)-1-[2-[[4-cyclohexyl-5-(2,4-…

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Activity (Go SEA)

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)	5.05	13.32	-57	0	7	-1	91	496.44	6	↓ MOL2 SDF SMILES Flexibase

13255179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carb (2S)-1-[2-[[4-cyclohexyl-5-(2,4-…

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Activity (Go SEA)

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)	3.72	14.18	-66.2	0	7	-1	91	496.44	6	↓ MOL2 SDF SMILES Flexibase

13255181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carb (2R)-1-[2-[[4-cyclohexyl-5-(2,4-…

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Activity (Go SEA)

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)	3.72	14.18	-65.92	0	7	-1	91	496.44	6	↓ MOL2 SDF SMILES Flexibase

13416716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxyl (3R)-1-[2-[[4-cyclohexyl-5-(2-fl…

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Activity (Go SEA)

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)	3.88	12.39	-61	0	7	-1	91	445.54	6	↓ MOL2 SDF SMILES Flexibase

13416718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxyl (3S)-1-[2-[[4-cyclohexyl-5-(2-fl…

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Activity (Go SEA)

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)	3.88	12.38	-60.96	0	7	-1	91	445.54	6	↓ MOL2 SDF SMILES Flexibase

13416729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxyl (2S)-1-[2-[[4-cyclohexyl-5-(2-fl…

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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)	2.55	13.23	-70.69	0	7	-1	91	445.54	6	↓ MOL2 SDF SMILES Flexibase

13416731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxyl (2R)-1-[2-[[4-cyclohexyl-5-(2-fl…

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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)	2.55	13.24	-70.14	0	7	-1	91	445.54	6	↓ MOL2 SDF SMILES Flexibase

13416769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxy (3R)-1-[2-[[4-cyclohexyl-5-(4-me…

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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)	3.83	12.47	-56.05	0	8	-1	100	457.576	7	↓ MOL2 SDF SMILES Flexibase

13416770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxy (3S)-1-[2-[[4-cyclohexyl-5-(4-me…

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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)	3.83	12.52	-56.49	0	8	-1	100	457.576	7	↓ MOL2 SDF SMILES Flexibase

13416776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxy (2R)-1-[2-[[4-cyclohexyl-5-(4-me…

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Activity (Go SEA)

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)	2.49	13.56	-64.39	0	8	-1	100	457.576	7	↓ MOL2 SDF SMILES Flexibase

13416778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxy (2S)-1-[2-[[4-cyclohexyl-5-(4-me…

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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)	2.49	13.63	-66.3	0	8	-1	100	457.576	7	↓ MOL2 SDF SMILES Flexibase

13416816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-car (3R)-1-[2-[[4-cyclohexyl-5-(3,4-…

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Activity (Go SEA)

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)	3.42	11.52	-58.89	0	9	-1	110	487.602	8	↓ MOL2 SDF SMILES Flexibase

13416818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-car (3S)-1-[2-[[4-cyclohexyl-5-(3,4-…

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Activity (Go SEA)

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)	3.42	11.51	-59.74	0	9	-1	110	487.602	8	↓ MOL2 SDF SMILES Flexibase

13416821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxyl 1-[2-[[4-cyclohexyl-5-(3,4-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)	3.42	11.52	-57.44	0	9	-1	110	487.602	8	↓ MOL2 SDF SMILES Flexibase

13416828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-car (2R)-1-[2-[[4-cyclohexyl-5-(3,4-…

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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)	2.08	12.37	-68.68	0	9	-1	110	487.602	8	↓ MOL2 SDF SMILES Flexibase

13416830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-car (2S)-1-[2-[[4-cyclohexyl-5-(3,4-…

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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)	2.08	12.39	-68.93	0	9	-1	110	487.602	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 98273
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 = 98273 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=98273&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": "98273"        

    });
</script>

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