ZINC 12

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ZINC Item

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37074464

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.90	6.86	-6.25	2	3	0	41	276.355	2	↓ MOL2 SDF SMILES Flexibase

37074469

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.58	7.22	-6.14	2	3	0	41	290.382	3	↓ MOL2 SDF SMILES Flexibase

37074473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1S,2R)-2-methylcyclohexyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1S,2R)-2-methylcyc…

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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)	4.37	7.04	-6.04	2	3	0	41	276.355	2	↓ MOL2 SDF SMILES Flexibase

37074474

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.37	6.74	-5.97	2	3	0	41	276.355	2	↓ MOL2 SDF SMILES Flexibase

37074475

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.37	6.73	-5.98	2	3	0	41	276.355	2	↓ MOL2 SDF SMILES Flexibase

37074476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1R,2S)-2-methylcyclohexyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1R,2S)-2-methylcyc…

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)	4.37	7.04	-6.01	2	3	0	41	276.355	2	↓ MOL2 SDF SMILES Flexibase

37074477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1S,3R)-3-methylcyclohexyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1S,3R)-3-methylcyc…

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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)	4.13	6.58	-6.09	2	3	0	41	276.355	2	↓ MOL2 SDF SMILES Flexibase

37074478

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.13	6.87	-6.18	2	3	0	41	276.355	2	↓ MOL2 SDF SMILES Flexibase

37074479

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.13	6.86	-6.21	2	3	0	41	276.355	2	↓ MOL2 SDF SMILES Flexibase

37074480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1R,3S)-3-methylcyclohexyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1R,3S)-3-methylcyc…

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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)	4.13	6.58	-6.09	2	3	0	41	276.355	2	↓ MOL2 SDF SMILES Flexibase

37074481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2S,6R)-2,6-dimethylcyclohexyl]amino]-6-fluoro-3,4-dihydro-1H-quinolin-2-one 7-[[(2S,6R)-2,6-dimethylcyclohex…

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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)	4.61	7.85	-5.84	2	3	0	41	290.382	2	↓ MOL2 SDF SMILES Flexibase

37074482

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.61	7.29	-5.84	2	3	0	41	290.382	2	↓ MOL2 SDF SMILES Flexibase

37074483

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.61	7.27	-5.79	2	3	0	41	290.382	2	↓ MOL2 SDF SMILES Flexibase

37074513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(cyclohexylamino)-6-fluoro-3,4-dihydro-1H-quinolin-2-one 7-(cyclohexylamino)-6-fluoro-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)	4.12	5.97	-6.14	2	3	0	41	262.328	2	↓ MOL2 SDF SMILES Flexibase

70111567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-7-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-amino-7-[[(1S,2R,4R)-2,4-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)	3.69	5.67	-6.63	4	4	0	67	287.407	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	5.57	-52.34	5	4	1	69	288.415	2	↓ MOL2 SDF SMILES Flexibase

70111568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-7-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-amino-7-[[(1S,2R,4S)-2,4-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)	3.69	5.06	-6.91	4	4	0	67	287.407	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	4.93	-51.78	5	4	1	69	288.415	2	↓ MOL2 SDF SMILES Flexibase

70111569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-7-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-amino-7-[[(1R,2R,4R)-2,4-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)	3.69	5.37	-6.82	4	4	0	67	287.407	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	5.27	-52.13	5	4	1	69	288.415	2	↓ MOL2 SDF SMILES Flexibase

70111570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-7-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-amino-7-[[(1R,2R,4S)-2,4-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)	3.69	5.14	-6.84	4	4	0	67	287.407	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	5.03	-52.28	5	4	1	69	288.415	2	↓ MOL2 SDF SMILES Flexibase

48970145

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	5.96	-6.34	3	4	0	58	287.407	2	↓ MOL2 SDF SMILES Flexibase

37303546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1S,2R)-2-methoxycyclohexyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1S,2R)-2-methoxycy…

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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	5.32	-7.49	2	4	0	50	292.354	3	↓ MOL2 SDF SMILES Flexibase

37303548

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.59	5.02	-7.29	2	4	0	50	292.354	3	↓ MOL2 SDF SMILES Flexibase

37303550

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.59	5.01	-7.3	2	4	0	50	292.354	3	↓ MOL2 SDF SMILES Flexibase

37303552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-7-[[(1R,2S)-2-methoxycyclohexyl]amino]-3,4-dihydro-1H-quinolin-2-one 6-fluoro-7-[[(1R,2S)-2-methoxycy…

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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)	3.59	5.3	-7.55	2	4	0	50	292.354	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 135012
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 = 135012 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=135012&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": "135012"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was