ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62839942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-4-piperidyl)methanone [(4aR,8aS)-3,4,4a,5,6,7,8,8a-oct…

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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)	2.29	6.68	-39.77	2	3	1	37	265.421	1	↓ MOL2 SDF SMILES Flexibase

62839943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-4-piperidyl)methanone [(4aS,8aS)-3,4,4a,5,6,7,8,8a-oct…

Find On: PubMed — Wikipedia — Google

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)	2.29	6.44	-41.31	2	3	1	37	265.421	1	↓ MOL2 SDF SMILES Flexibase

62839944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-4-piperidyl)methanone [(4aR,8aR)-3,4,4a,5,6,7,8,8a-oct…

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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)	2.29	6.58	-40.59	2	3	1	37	265.421	1	↓ MOL2 SDF SMILES Flexibase

62839945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-4-piperidyl)methanone [(4aS,8aR)-3,4,4a,5,6,7,8,8a-oct…

Find On: PubMed — Wikipedia — Google

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)	2.29	6.66	-40.34	2	3	1	37	265.421	1	↓ MOL2 SDF SMILES Flexibase

62840649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-4-piperidyl)methanone [(4R,4aR,8aS)-4-methyl-3,4,4a,5,…

Find On: PubMed — Wikipedia — Google

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)	2.76	6.96	-38.79	2	3	1	37	279.448	1	↓ MOL2 SDF SMILES Flexibase

62840650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-4-piperidyl)methanone [(4S,4aR,8aS)-4-methyl-3,4,4a,5,…

Find On: PubMed — Wikipedia — Google

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)	2.76	7.19	-38.82	2	3	1	37	279.448	1	↓ MOL2 SDF SMILES Flexibase

62840651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-4-piperidyl)methanone [(4R,4aR,8aR)-4-methyl-3,4,4a,5,…

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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)	2.76	6.91	-41.8	2	3	1	37	279.448	1	↓ MOL2 SDF SMILES Flexibase

62840652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-4-piperidyl)methanone [(4S,4aR,8aR)-4-methyl-3,4,4a,5,…

Find On: PubMed — Wikipedia — Google

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)	2.76	6.9	-40.92	2	3	1	37	279.448	1	↓ MOL2 SDF SMILES Flexibase

62848406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-ethyl-4-piperidyl)methanone [(4aR,8aS)-3,4,4a,5,6,7,8,8a-oct…

Find On: PubMed — Wikipedia — Google

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)	2.62	7.22	-39.45	2	3	1	37	279.448	2	↓ MOL2 SDF SMILES Flexibase

62848407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-ethyl-4-piperidyl)methanone [(4aS,8aS)-3,4,4a,5,6,7,8,8a-oct…

Find On: PubMed — Wikipedia — Google

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)	2.62	6.97	-42.13	2	3	1	37	279.448	2	↓ MOL2 SDF SMILES Flexibase

62848408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-ethyl-4-piperidyl)methanone [(4aR,8aR)-3,4,4a,5,6,7,8,8a-oct…

Find On: PubMed — Wikipedia — Google

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)	2.62	7.11	-40.24	2	3	1	37	279.448	2	↓ MOL2 SDF SMILES Flexibase

62848409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-ethyl-4-piperidyl)methanone [(4aS,8aR)-3,4,4a,5,6,7,8,8a-oct…

Find On: PubMed — Wikipedia — Google

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)	2.62	7.18	-40.24	2	3	1	37	279.448	2	↓ MOL2 SDF SMILES Flexibase

62848410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-propyl-4-piperidyl)methanone [(4aR,8aS)-3,4,4a,5,6,7,8,8a-oct…

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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)	3.18	7.98	-41.54	2	3	1	37	293.475	3	↓ MOL2 SDF SMILES Flexibase

62848411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-propyl-4-piperidyl)methanone [(4aS,8aS)-3,4,4a,5,6,7,8,8a-oct…

Find On: PubMed — Wikipedia — Google

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)	3.18	7.77	-40.2	2	3	1	37	293.475	3	↓ MOL2 SDF SMILES Flexibase

62848412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-propyl-4-piperidyl)methanone [(4aR,8aR)-3,4,4a,5,6,7,8,8a-oct…

Find On: PubMed — Wikipedia — Google

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)	3.18	7.87	-40.46	2	3	1	37	293.475	3	↓ MOL2 SDF SMILES Flexibase

62848413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-propyl-4-piperidyl)methanone [(4aS,8aR)-3,4,4a,5,6,7,8,8a-oct…

Find On: PubMed — Wikipedia — Google

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)	3.18	7.94	-40.49	2	3	1	37	293.475	3	↓ MOL2 SDF SMILES Flexibase

62849066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-ethyl-4-piperidyl)methanone [(4S,4aR,8aS)-4-methyl-3,4,4a,5,…

Find On: PubMed — Wikipedia — Google

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)	3.10	7.68	-39.46	2	3	1	37	293.475	2	↓ MOL2 SDF SMILES Flexibase

62849067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-ethyl-4-piperidyl)methanone [(4R,4aR,8aS)-4-methyl-3,4,4a,5,…

Find On: PubMed — Wikipedia — Google

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)	3.10	7.45	-39.37	2	3	1	37	293.475	2	↓ MOL2 SDF SMILES Flexibase

62849068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-ethyl-4-piperidyl)methanone [(4S,4aS,8aS)-4-methyl-3,4,4a,5,…

Find On: PubMed — Wikipedia — Google

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)	3.10	7.43	-42.34	2	3	1	37	293.475	2	↓ MOL2 SDF SMILES Flexibase

62849069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-ethyl-4-piperidyl)methanone [(4R,4aS,8aS)-4-methyl-3,4,4a,5,…

Find On: PubMed — Wikipedia — Google

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)	3.10	7.3	-42.29	2	3	1	37	293.475	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35354
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 = 35354 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35354&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": "35354"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results