ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41706914

Analogs

12386533
2190703
12713558

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-6,7-dihydro-5H-indol-4-one 2-methyl-1-[[(3R)-1-methylpyrrol…

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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)	1.95	9.18	-53.22	1	3	1	26	247.362	2	↓ MOL2 SDF SMILES Flexibase

41706917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-6,7-dihydro-5H-indol-4-one 2-methyl-1-[[(3S)-1-methylpyrrol…

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)	1.95	9.16	-53.17	1	3	1	26	247.362	2	↓ MOL2 SDF SMILES Flexibase

41706920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(3S)-1-methylpyrrolidin-3-yl…

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)	1.72	8.7	-51.86	1	3	1	26	233.335	2	↓ MOL2 SDF SMILES Flexibase

41706922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(3R)-1-methylpyrrolidin-3-yl…

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)	1.72	8.84	-51.67	1	3	1	26	233.335	2	↓ MOL2 SDF SMILES Flexibase

41706925

Analogs

2190703
12713558
12386533

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6,6-trimethyl-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-5,7-dihydroindol-4-one 2,6,6-trimethyl-1-[[(3R)-1-methy…

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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)	2.83	10.11	-53.38	1	3	1	26	275.416	2	↓ MOL2 SDF SMILES Flexibase

41706928

Analogs

2190703
12713558
12386533

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6,6-trimethyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-5,7-dihydroindol-4-one 2,6,6-trimethyl-1-[[(3S)-1-methy…

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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)	2.83	10.06	-53.17	1	3	1	26	275.416	2	↓ MOL2 SDF SMILES Flexibase

41706931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,6-dimethyl-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-5,7-dihydroindol-4-one 6,6-dimethyl-1-[[(3R)-1-methylpy…

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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)	2.61	9.39	-53.39	1	3	1	26	261.389	2	↓ MOL2 SDF SMILES Flexibase

41706934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,6-dimethyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-5,7-dihydroindol-4-one 6,6-dimethyl-1-[[(3S)-1-methylpy…

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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)	2.61	9.73	-52.24	1	3	1	26	261.389	2	↓ MOL2 SDF SMILES Flexibase

41706937

Analogs

12386533
2190703
12713558

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-2-methyl-6,7-dihydro-5H-indol-4-one 1-[[(3S)-1-ethylpyrrolidin-3-yl]…

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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)	2.32	9.78	-52.32	1	3	1	26	261.389	3	↓ MOL2 SDF SMILES Flexibase

41706940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-2-methyl-6,7-dihydro-5H-indol-4-one 1-[[(3R)-1-ethylpyrrolidin-3-yl]…

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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)	2.32	9.66	-53.57	1	3	1	26	261.389	3	↓ MOL2 SDF SMILES Flexibase

41706943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(3S)-1-ethylpyrrolidin-3-yl]…

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)	2.10	9.52	-51.61	1	3	1	26	247.362	3	↓ MOL2 SDF SMILES Flexibase

41706946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(3R)-1-ethylpyrrolidin-3-yl]…

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)	2.10	9.56	-51.13	1	3	1	26	247.362	3	↓ MOL2 SDF SMILES Flexibase

41706949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one 1-[[(3S)-1-ethylpyrrolidin-3-yl]…

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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)	3.21	10.71	-52.37	1	3	1	26	289.443	3	↓ MOL2 SDF SMILES Flexibase

41706952

Analogs

2190703
12713558
12386533

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one 1-[[(3R)-1-ethylpyrrolidin-3-yl]…

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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)	3.21	10.63	-53.14	1	3	1	26	289.443	3	↓ MOL2 SDF SMILES Flexibase

41706954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-6,6-dimethyl-5,7-dihydroindol-4-one 1-[[(3S)-1-ethylpyrrolidin-3-yl]…

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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	10.44	-51.73	1	3	1	26	275.416	3	↓ MOL2 SDF SMILES Flexibase

41706958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-6,6-dimethyl-5,7-dihydroindol-4-one 1-[[(3R)-1-ethylpyrrolidin-3-yl]…

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)	2.99	10.48	-51.38	1	3	1	26	275.416	3	↓ MOL2 SDF SMILES Flexibase

41707318

Analogs

12090924
12090929

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-1-isopropylpyrrolidin-3-yl]methyl]-2-methyl-6,7-dihydro-5H-indol-4-one 1-[[(3R)-1-isopropylpyrrolidin-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)	2.62	10.3	-52.59	1	3	1	26	275.416	3	↓ MOL2 SDF SMILES Flexibase

41707321

Analogs

12090924
12090929

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-1-isopropylpyrrolidin-3-yl]methyl]-2-methyl-6,7-dihydro-5H-indol-4-one 1-[[(3S)-1-isopropylpyrrolidin-3…

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)	2.62	10.32	-51.06	1	3	1	26	275.416	3	↓ MOL2 SDF SMILES Flexibase

41707324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-1-isopropylpyrrolidin-3-yl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(3S)-1-isopropylpyrrolidin-3…

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)	2.40	10.01	-50.28	1	3	1	26	261.389	3	↓ MOL2 SDF SMILES Flexibase

41707327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-1-isopropylpyrrolidin-3-yl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(3R)-1-isopropylpyrrolidin-3…

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)	2.40	9.63	-51.88	1	3	1	26	261.389	3	↓ MOL2 SDF SMILES Flexibase

41707330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-1-isopropylpyrrolidin-3-yl]methyl]-6,6-dimethyl-5,7-dihydroindol-4-one 1-[[(3S)-1-isopropylpyrrolidin-3…

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)	3.29	10.86	-50.2	1	3	1	26	289.443	3	↓ MOL2 SDF SMILES Flexibase

41707333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-1-isopropylpyrrolidin-3-yl]methyl]-6,6-dimethyl-5,7-dihydroindol-4-one 1-[[(3R)-1-isopropylpyrrolidin-3…

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)	3.29	10.55	-52.3	1	3	1	26	289.443	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 571472
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 = 571472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=571472&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": "571472"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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