ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13280638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(4-chlorophenyl)-5-[(1R)-1-methyl-2-[(2R)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-1,2,4-tria 2-[3-(4-chlorophenyl)-5-[(1R)-1-…

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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)	4.15	13.17	-51.74	0	7	-1	91	455.947	6	↓ MOL2 SDF SMILES Flexibase

13280639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(4-chlorophenyl)-5-[(1R)-1-methyl-2-[(2S)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-1,2,4-tria 2-[3-(4-chlorophenyl)-5-[(1R)-1-…

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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)	4.15	13.17	-54.59	0	7	-1	91	455.947	6	↓ MOL2 SDF SMILES Flexibase

13280640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(4-chlorophenyl)-5-[(1S)-1-methyl-2-[(2R)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-1,2,4-tria 2-[3-(4-chlorophenyl)-5-[(1S)-1-…

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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)	4.15	13.13	-51.54	0	7	-1	91	455.947	6	↓ MOL2 SDF SMILES Flexibase

13280641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(4-chlorophenyl)-5-[(1S)-1-methyl-2-[(2S)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-1,2,4-tria 2-[3-(4-chlorophenyl)-5-[(1S)-1-…

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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)	4.15	13.16	-51.18	0	7	-1	91	455.947	6	↓ MOL2 SDF SMILES Flexibase

13280857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(1R)-1-methyl-2-[(2R)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-5-(p-tolyl)-1,2,4-triazol-4-y 2-[3-[(1R)-1-methyl-2-[(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)	3.92	13.33	-55.55	0	7	-1	91	435.529	6	↓ MOL2 SDF SMILES Flexibase

13280858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(1R)-1-methyl-2-[(2S)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-5-(p-tolyl)-1,2,4-triazol-4-y 2-[3-[(1R)-1-methyl-2-[(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)	3.92	13.32	-58.46	0	7	-1	91	435.529	6	↓ MOL2 SDF SMILES Flexibase

13280859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(1S)-1-methyl-2-[(2R)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-5-(p-tolyl)-1,2,4-triazol-4-y 2-[3-[(1S)-1-methyl-2-[(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)	3.92	13.29	-55.54	0	7	-1	91	435.529	6	↓ MOL2 SDF SMILES Flexibase

13280860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(1S)-1-methyl-2-[(2S)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-5-(p-tolyl)-1,2,4-triazol-4-y 2-[3-[(1S)-1-methyl-2-[(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)	3.92	13.31	-55.3	0	7	-1	91	435.529	6	↓ MOL2 SDF SMILES Flexibase

57291758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-indolin-1-yl-2-[[4-isopropyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-indolin-1-yl-2-[[4-isopropyl-5…

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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)	4.70	13.17	-12.58	0	5	0	51	392.528	5	↓ MOL2 SDF SMILES Flexibase

57291760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-indolin-1-yl-ethanone 2-[[4-allyl-5-(3-fluorophenyl)-1…

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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)	4.32	12.75	-11.22	0	5	0	51	394.475	6	↓ MOL2 SDF SMILES Flexibase

57291764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-indolin-1-yl-ethanone 2-[[5-(3,4-dimethoxyphenyl)-4-et…

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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)	3.56	11.41	-15.29	0	7	0	69	424.526	7	↓ MOL2 SDF SMILES Flexibase

57291765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-indolin-1-yl-2-[(4-isobutyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone 1-indolin-1-yl-2-[(4-isobutyl-5-…

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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)	4.66	13.11	-12.38	0	5	0	51	392.528	6	↓ MOL2 SDF SMILES Flexibase

57291766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-indolin-1-yl-2-[[4-isobutyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-indolin-1-yl-2-[[4-isobutyl-5-…

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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)	4.69	12.42	-14.53	0	6	0	60	422.554	7	↓ MOL2 SDF SMILES Flexibase

57291767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-indolin-1-yl-2-[[4-isobutyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-indolin-1-yl-2-[[4-isobutyl-5-…

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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)	5.11	13.8	-12.13	0	5	0	51	406.555	6	↓ MOL2 SDF SMILES Flexibase

57291855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-indolin-1-yl-2-[[4-isobutyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-indolin-1-yl-2-[[4-isobutyl-5-…

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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)	4.66	12.55	-15.33	0	6	0	60	422.554	7	↓ MOL2 SDF SMILES Flexibase

4736501

Analogs

39742930
39742932
39748701
39748702
39755698

Draw Identity 99% 90% 80% 70%

Popular Name: 1-indolin-1-yl-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone 1-indolin-1-yl-2-[[5-(3-methoxyp…

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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)	3.57	0.87	-15	0	6	0	60	380.473	5	↓ MOL2 SDF SMILES Flexibase

4889937

Analogs

4889940
4889943
4889946

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylindolin-1-yl)-propan-1-one 2-[[4-amino-5-(4-methoxyphenyl)-…

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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)	3.67	-1.59	-12.28	2	7	0	86	409.515	5	↓ MOL2 SDF SMILES Flexibase

4889940

Analogs

4889943
4889946
4889937

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylindolin-1-yl)-propan-1-one 2-[[4-amino-5-(4-methoxyphenyl)-…

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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)	3.67	-1.46	-14.7	2	7	0	86	409.515	5	↓ MOL2 SDF SMILES Flexibase

4889943

Analogs

4889946
4889937
4889940

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylindolin-1-yl)-propan-1-one 2-[[4-amino-5-(4-methoxyphenyl)-…

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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)	3.67	-1.57	-12.18	2	7	0	86	409.515	5	↓ MOL2 SDF SMILES Flexibase

4889946

Analogs

4889937
4889940

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylindolin-1-yl)-propan-1-one 2-[[4-amino-5-(4-methoxyphenyl)-…

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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)	3.67	-1.52	-12.64	2	7	0	86	409.515	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 132565
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 = 132565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=132565&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": "132565"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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