ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2803750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-mesyl-4-piperidyl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (1-mesyl-4-piperidyl)-(6-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)	2.47	-3.29	-15.73	0	5	0	57	336.457	2	↓ MOL2 SDF SMILES Flexibase

62839480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methyl-4-piperidyl)methanone [(2R)-2-methyl-3,4-dihydro-2H-qu…

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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)	2.65	7.44	-40.05	2	3	1	37	273.4	1	↓ MOL2 SDF SMILES Flexibase

62839481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methyl-4-piperidyl)methanone [(2S)-2-methyl-3,4-dihydro-2H-qu…

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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)	2.65	7.08	-43.38	2	3	1	37	273.4	1	↓ MOL2 SDF SMILES Flexibase

62839637

Analogs

20612740
10342679

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-quinolin-1-yl-(4-methyl-4-piperidyl)methanone 3,4-dihydro-2H-quinolin-1-yl-(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)	2.32	6.77	-43.95	2	3	1	37	259.373	1	↓ MOL2 SDF SMILES Flexibase

62839656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methyl-4-piperidyl)methanone (6-methyl-3,4-dihydro-2H-quinoli…

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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)	2.75	7.58	-42.78	2	3	1	37	273.4	1	↓ MOL2 SDF SMILES Flexibase

62840853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methyl-4-piperidyl)methanone (8-methoxy-3,4-dihydro-2H-quinol…

Find On: PubMed — Wikipedia — Google

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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)	2.33	7.67	-42.9	2	4	1	46	289.399	2	↓ MOL2 SDF SMILES Flexibase

62841174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methyl-4-piperidyl)methanone (6-methoxy-3,4-dihydro-2H-quinol…

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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)	2.36	6.06	-44.91	2	4	1	46	289.399	2	↓ MOL2 SDF SMILES Flexibase

62841205

Analogs

40856208

Draw Identity 99% 90% 80% 70%

Popular Name: (8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methyl-4-piperidyl)methanone (8-methyl-3,4-dihydro-2H-quinoli…

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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)	2.72	7.2	-43.39	2	3	1	37	273.4	1	↓ MOL2 SDF SMILES Flexibase

62847588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethyl-4-piperidyl)-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone (4-ethyl-4-piperidyl)-[(2S)-2-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)	2.99	7.84	-44.71	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

62847589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethyl-4-piperidyl)-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone (4-ethyl-4-piperidyl)-[(2R)-2-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)	2.99	7.35	-43.16	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

62847849

Analogs

20612740
10342679

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-quinolin-1-yl-(4-ethyl-4-piperidyl)methanone 3,4-dihydro-2H-quinolin-1-yl-(4-…

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)	2.66	7.65	-45.73	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

62847850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-quinolin-1-yl-(4-propyl-4-piperidyl)methanone 3,4-dihydro-2H-quinolin-1-yl-(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)	3.22	8.43	-46.94	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase

62847880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethyl-4-piperidyl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (4-ethyl-4-piperidyl)-(6-methyl-…

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)	3.08	8.32	-45.71	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

62849799

Analogs

40856208

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethyl-4-piperidyl)-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (4-ethyl-4-piperidyl)-(8-methyl-…

Find On: PubMed — Wikipedia — Google

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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)	3.06	8.26	-41.57	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

66733063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5,7-dimethyl-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxamide 4-(5,7-dimethyl-3,4-dihydro-2H-q…

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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)	2.75	6.59	-16.42	2	5	0	67	315.417	1	↓ MOL2 SDF SMILES Flexibase

69892778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-[(3R)-3-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]piperidine-1-carboxamide N,N-dimethyl-4-[(3R)-3-methyl-3,…

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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)	2.41	8.71	-16.7	0	5	0	44	329.444	1	↓ MOL2 SDF SMILES Flexibase

69892780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-[(3S)-3-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]piperidine-1-carboxamide N,N-dimethyl-4-[(3S)-3-methyl-3,…

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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)	2.41	8.79	-16.71	0	5	0	44	329.444	1	↓ MOL2 SDF SMILES Flexibase

67171987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-chloro-8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-N,N-dimethyl-piperidine-1-carboxamide 4-(5-chloro-8-fluoro-3,4-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)	2.93	8.97	-21.31	0	5	0	44	367.852	1	↓ MOL2 SDF SMILES Flexibase

37839063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(4-piperidyl)methanone (8-methoxy-3,4-dihydro-2H-quinol…

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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)	2.09	7.69	-48.74	2	4	1	46	275.372	2	↓ MOL2 SDF SMILES Flexibase

41866526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-(1-methylsulfonyl-4-piperidyl)methanone (5,7-difluoro-3,4-dihydro-2H-qui…

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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)	2.28	5.68	-21.72	0	5	0	58	358.41	2	↓ MOL2 SDF SMILES Flexibase

41968155

Analogs

41968156

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(4R)-4-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-piperidyl]ethanone 1-[4-[(4R)-4-methyl-3,4-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)	2.11	8.3	-18.39	0	4	0	41	300.402	1	↓ MOL2 SDF SMILES Flexibase

41968156

Analogs

41968155

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(4S)-4-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1-piperidyl]ethanone 1-[4-[(4S)-4-methyl-3,4-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)	2.11	8.46	-18.36	0	4	0	41	300.402	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 115726
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 = 115726 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=115726&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": "115726"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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