ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37074447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1S)-1-(2-thienyl)propyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1S)-1-(2-thienyl)p…

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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)	3.91	6.56	-7.6	2	3	0	41	304.39	4	↓ MOL2 SDF SMILES Flexibase

37074448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1R)-1-(2-thienyl)propyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1R)-1-(2-thienyl)p…

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)	3.91	7.07	-7.48	2	3	0	41	304.39	4	↓ MOL2 SDF SMILES Flexibase

37074451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[(5-methyl-2-thienyl)methylamino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[(5-methyl-2-thienyl)…

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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)	3.07	6.34	-7.91	2	3	0	41	290.363	3	↓ MOL2 SDF SMILES Flexibase

37074452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(5-chloro-2-thienyl)methylamino]-6-fluoro-3,4-dihydro-1H-quinolin-2-one 7-[(5-chloro-2-thienyl)methylami…

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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)	3.65	6.13	-7.76	2	3	0	41	310.781	3	↓ MOL2 SDF SMILES Flexibase

37074485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-(2-thienylmethylamino)-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-(2-thienylmethylamino…

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)	2.85	5.5	-7.77	2	3	0	41	276.336	3	↓ MOL2 SDF SMILES Flexibase

37074491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[(3-methyl-2-thienyl)methylamino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[(3-methyl-2-thienyl)…

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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)	3.23	6.08	-7.66	2	3	0	41	290.363	3	↓ MOL2 SDF SMILES Flexibase

37074503

Analogs

38002921
38002922

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(5-bromo-2-thienyl)methylamino]-6-fluoro-3,4-dihydro-1H-quinolin-2-one 7-[(5-bromo-2-thienyl)methylamin…

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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)	3.78	6.23	-7.78	2	3	0	41	355.232	3	↓ MOL2 SDF SMILES Flexibase

37074505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1S)-1-(5-chloro-2-thienyl)ethyl]amino]-6-fluoro-3,4-dihydro-1H-quinolin-2-one 7-[[(1S)-1-(5-chloro-2-thienyl)e…

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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)	4.21	6.82	-7.89	2	3	0	41	324.808	3	↓ MOL2 SDF SMILES Flexibase

37074506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1R)-1-(5-chloro-2-thienyl)ethyl]amino]-6-fluoro-3,4-dihydro-1H-quinolin-2-one 7-[[(1R)-1-(5-chloro-2-thienyl)e…

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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)	4.21	6.83	-7.86	2	3	0	41	324.808	3	↓ MOL2 SDF SMILES Flexibase

37074523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1R)-1-(5-methyl-2-thienyl)ethyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1R)-1-(5-methyl-2-…

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)	3.63	7.03	-7.98	2	3	0	41	304.39	3	↓ MOL2 SDF SMILES Flexibase

37074524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1S)-1-(5-methyl-2-thienyl)ethyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1S)-1-(5-methyl-2-…

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)	3.63	7.05	-8	2	3	0	41	304.39	3	↓ MOL2 SDF SMILES Flexibase

37074530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1S)-1-(2-thienyl)ethyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1S)-1-(2-thienyl)e…

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)	3.41	6.21	-7.83	2	3	0	41	290.363	3	↓ MOL2 SDF SMILES Flexibase

37074531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1R)-1-(2-thienyl)ethyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1R)-1-(2-thienyl)e…

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)	3.41	6.2	-7.84	2	3	0	41	290.363	3	↓ MOL2 SDF SMILES Flexibase

37074564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4-bromo-2-thienyl)methylamino]-6-fluoro-3,4-dihydro-1H-quinolin-2-one 7-[(4-bromo-2-thienyl)methylamin…

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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)	3.59	6.12	-7.76	2	3	0	41	355.232	3	↓ MOL2 SDF SMILES Flexibase

70091066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1R)-1-(3-methyl-2-thienyl)ethyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1R)-1-(3-methyl-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)	3.79	6.76	-7.91	2	3	0	41	304.39	3	↓ MOL2 SDF SMILES Flexibase

70091067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1S)-1-(3-methyl-2-thienyl)ethyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1S)-1-(3-methyl-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)	3.79	6.76	-7.91	2	3	0	41	304.39	3	↓ MOL2 SDF SMILES Flexibase

48970204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-7-[ethyl(2-thienylmethyl)amino]-3,4-dihydro-1H-quinolin-2-one 6-amino-7-[ethyl(2-thienylmethyl…

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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)	2.79	6.91	-6.59	3	4	0	58	301.415	4	↓ MOL2 SDF SMILES Flexibase

48971540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-7-[(5-chloro-2-thienyl)methyl-methyl-amino]-3,4-dihydro-1H-quinolin-2-one 6-amino-7-[(5-chloro-2-thienyl)m…

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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	6.6	-6.73	3	4	0	58	321.833	3	↓ MOL2 SDF SMILES Flexibase

37303557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1S)-1-(3-bromo-2-thienyl)ethyl]amino]-6-fluoro-3,4-dihydro-1H-quinolin-2-one 7-[[(1S)-1-(3-bromo-2-thienyl)et…

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)	4.15	6.73	-7.59	2	3	0	41	369.259	3	↓ MOL2 SDF SMILES Flexibase

37303559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1R)-1-(3-bromo-2-thienyl)ethyl]amino]-6-fluoro-3,4-dihydro-1H-quinolin-2-one 7-[[(1R)-1-(3-bromo-2-thienyl)et…

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)	4.15	6.74	-7.65	2	3	0	41	369.259	3	↓ MOL2 SDF SMILES Flexibase

49529207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-7-[[(1S)-1-(2-thienyl)propyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-amino-7-[[(1S)-1-(2-thienyl)pr…

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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)	3.23	4.61	-7.56	4	4	0	67	301.415	4	↓ MOL2 SDF SMILES Flexibase

49529208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-7-[[(1R)-1-(2-thienyl)propyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-amino-7-[[(1R)-1-(2-thienyl)pr…

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)	3.23	5.11	-8.33	4	4	0	67	301.415	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 134999
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 = 134999 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=134999&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": "134999"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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