ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62891348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]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)	2.37	6.12	-40.27	2	3	1	37	251.394	1	↓ MOL2 SDF SMILES Flexibase

62891349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-3-methylpyrrolidin-3-yl]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)	2.37	6.12	-44.88	2	3	1	37	251.394	1	↓ MOL2 SDF SMILES Flexibase

62891350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone [(4aS,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)	2.37	6.09	-41.05	2	3	1	37	251.394	1	↓ MOL2 SDF SMILES Flexibase

62891351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-3-methylpyrrolidin-3-yl]methanone [(4aS,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)	2.37	6.12	-40.14	2	3	1	37	251.394	1	↓ MOL2 SDF SMILES Flexibase

62891352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3S)-3-ethylpyrrolidin-3-yl]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)	2.70	6.71	-46.54	2	3	1	37	265.421	2	↓ MOL2 SDF SMILES Flexibase

62891353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-3-ethylpyrrolidin-3-yl]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)	2.70	6.63	-43.7	2	3	1	37	265.421	2	↓ MOL2 SDF SMILES Flexibase

62891354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3S)-3-ethylpyrrolidin-3-yl]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)	2.70	6.44	-45.55	2	3	1	37	265.421	2	↓ MOL2 SDF SMILES Flexibase

62891355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-3-ethylpyrrolidin-3-yl]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)	2.70	6.54	-45.66	2	3	1	37	265.421	2	↓ MOL2 SDF SMILES Flexibase

62891356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3S)-3-propylpyrrolidin-3-yl]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)	3.26	7.48	-46.88	2	3	1	37	279.448	3	↓ MOL2 SDF SMILES Flexibase

62891357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-3-propylpyrrolidin-3-yl]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)	3.26	7.4	-44.01	2	3	1	37	279.448	3	↓ MOL2 SDF SMILES Flexibase

62891358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3S)-3-propylpyrrolidin-3-yl]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)	3.26	7.22	-45.89	2	3	1	37	279.448	3	↓ MOL2 SDF SMILES Flexibase

62891359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-3-propylpyrrolidin-3-yl]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)	3.26	7.31	-46.01	2	3	1	37	279.448	3	↓ MOL2 SDF SMILES Flexibase

62895413

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]-[(3R)-3-methylpyrrolidin-3-yl]m [(4R,4aR,8aS)-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)	2.84	6.39	-40.58	2	3	1	37	265.421	1	↓ MOL2 SDF SMILES Flexibase

62895414

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]-[(3R)-3-methylpyrrolidin-3-yl]m [(4S,4aR,8aS)-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)	2.84	6.62	-40.59	2	3	1	37	265.421	1	↓ MOL2 SDF SMILES Flexibase

62895415

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]-[(3R)-3-methylpyrrolidin-3-yl]m [(4R,4aR,8aR)-4-methyl-3,4,4a,5,…

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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)	2.84	6.59	-41.39	2	3	1	37	265.421	1	↓ MOL2 SDF SMILES Flexibase

62895416

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]-[(3R)-3-methylpyrrolidin-3-yl]m [(4S,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)	2.84	6.41	-41.48	2	3	1	37	265.421	1	↓ MOL2 SDF SMILES Flexibase

62895417

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]-[(3S)-3-ethylpyrrolidin-3-yl]me [(4S,4aR,8aS)-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)	3.18	7.17	-46.61	2	3	1	37	279.448	2	↓ MOL2 SDF SMILES Flexibase

62895418

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]-[(3R)-3-ethylpyrrolidin-3-yl]me [(4S,4aR,8aS)-4-methyl-3,4,4a,5,…

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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)	3.18	7.09	-43.77	2	3	1	37	279.448	2	↓ MOL2 SDF SMILES Flexibase

62895419

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]-[(3S)-3-ethylpyrrolidin-3-yl]me [(4R,4aR,8aS)-4-methyl-3,4,4a,5,…

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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)	3.18	6.94	-46.56	2	3	1	37	279.448	2	↓ MOL2 SDF SMILES Flexibase

62895420

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]-[(3R)-3-ethylpyrrolidin-3-yl]me [(4R,4aR,8aS)-4-methyl-3,4,4a,5,…

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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)	3.18	6.85	-43.75	2	3	1	37	279.448	2	↓ MOL2 SDF SMILES Flexibase

62895421

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]-[(3S)-3-propylpyrrolidin-3-yl]m [(4S,4aR,8aS)-4-methyl-3,4,4a,5,…

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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)	3.74	7.94	-47.02	2	3	1	37	293.475	3	↓ MOL2 SDF SMILES Flexibase

62895422

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]-[(3R)-3-propylpyrrolidin-3-yl]m [(4S,4aR,8aS)-4-methyl-3,4,4a,5,…

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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)	3.74	7.86	-44.11	2	3	1	37	293.475	3	↓ MOL2 SDF SMILES Flexibase

62895423

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]-[(3S)-3-propylpyrrolidin-3-yl]m [(4R,4aR,8aS)-4-methyl-3,4,4a,5,…

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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)	3.74	7.71	-46.94	2	3	1	37	293.475	3	↓ MOL2 SDF SMILES Flexibase

62895424

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]-[(3R)-3-propylpyrrolidin-3-yl]m [(4R,4aR,8aS)-4-methyl-3,4,4a,5,…

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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)	3.74	7.62	-44.06	2	3	1	37	293.475	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 300805
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 = 300805 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=300805&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": "300805"        

    });
</script>

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