ZINC 12

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ZINC Item

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70110583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1S,2R,4R)-2,4-dimethyl…

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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)	1.77	9.01	-37.76	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

70110584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1S,2R,4S)-2,4-dimethyl…

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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)	1.77	8.59	-39.77	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

70110585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1R,2R,4R)-2,4-dimethyl…

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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)	1.77	8.84	-39.73	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

70110586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1R,2R,4S)-2,4-dimethyl…

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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)	1.77	8.61	-39.75	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

37201592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-methyl-4-[(4-methylcyclohexyl)amino]-3,4-dihydroquinolin-2-one (4R)-1-methyl-4-[(4-methylcycloh…

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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)	1.29	8.19	-40.47	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

37201593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-methyl-4-[(4-methylcyclohexyl)amino]-3,4-dihydroquinolin-2-one (4S)-1-methyl-4-[(4-methylcycloh…

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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)	1.29	8.38	-46.55	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

37201949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[(4-hydroxycyclohexyl)amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[(4-hydroxycyclohexyl)ami…

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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)	-0.10	4.38	-39.45	3	4	1	57	275.372	2	↓ MOL2 SDF SMILES Flexibase

37201950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[(4-hydroxycyclohexyl)amino]-1-methyl-3,4-dihydroquinolin-2-one (4S)-4-[(4-hydroxycyclohexyl)ami…

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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)	-0.10	4.57	-45.92	3	4	1	57	275.372	2	↓ MOL2 SDF SMILES Flexibase

37211585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-methyl-4-[[(1S,2R)-2-methylcyclohexyl]amino]-3,4-dihydroquinolin-2-one (4R)-1-methyl-4-[[(1S,2R)-2-meth…

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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)	1.76	8	-39.1	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

37211586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-methyl-4-[[(1S,2S)-2-methylcyclohexyl]amino]-3,4-dihydroquinolin-2-one (4R)-1-methyl-4-[[(1S,2S)-2-meth…

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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)	1.76	8.17	-39.07	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

37211587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]amino]-3,4-dihydroquinolin-2-one (4R)-1-methyl-4-[[(1R,2R)-2-meth…

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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)	1.76	8.23	-39.02	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

37211588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-methyl-4-[[(1R,2S)-2-methylcyclohexyl]amino]-3,4-dihydroquinolin-2-one (4R)-1-methyl-4-[[(1R,2S)-2-meth…

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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)	1.76	8.04	-39.09	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

37215069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1S,2R,3R)-2,3-dimethyl…

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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)	2.00	8.46	-39.64	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

37215070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1S,2R,3S)-2,3-dimethyl…

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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)	2.00	8.87	-37.75	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

37215071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1R,2R,3R)-2,3-dimethyl…

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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)	2.00	8.47	-39.42	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

37215072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1R,2R,3S)-2,3-dimethyl…

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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)	2.00	8.71	-39.53	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

37294810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1S,2R)-2-ethylcyclohex…

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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)	2.26	9.03	-37.77	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase

37294811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1S,2S)-2-ethylcyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1S,2S)-2-ethylcyclohex…

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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)	2.26	8.82	-39.51	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase

37294812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1R,2R)-2-ethylcyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1R,2R)-2-ethylcyclohex…

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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)	2.26	8.87	-39.59	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase

37294813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1R,2S)-2-ethylcyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1R,2S)-2-ethylcyclohex…

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)	2.26	9.08	-37.45	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase

37321424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1R,3S)-3-hydroxycycloh…

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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)	0.14	4.24	-42.58	3	4	1	57	275.372	2	↓ MOL2 SDF SMILES Flexibase

37321425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4S)-4-[[(1R,3S)-3-hydroxycycloh…

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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)	0.14	4.44	-48.07	3	4	1	57	275.372	2	↓ MOL2 SDF SMILES Flexibase

37321426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1S,3S)-3-hydroxycyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1S,3S)-3-hydroxycycloh…

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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)	0.14	4.31	-39.8	3	4	1	57	275.372	2	↓ MOL2 SDF SMILES Flexibase

37321427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[[(1S,3S)-3-hydroxycyclohexyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4S)-4-[[(1S,3S)-3-hydroxycycloh…

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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)	0.14	4.58	-45.45	3	4	1	57	275.372	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 523876
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 = 523876 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=523876&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": "523876"        

    });
</script>

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