ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

15937402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	6.09	16.6	-10.75	1	5	0	54	511.519	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.09	17.42	-41.69	2	5	1	56	512.527	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.09	16.29	-45.41	2	5	1	56	512.527	8	↓ MOL2 SDF SMILES Flexibase

15937405

Analogs

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Popular Name: methyl methyl

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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)	5.28	14.88	-10.88	1	6	0	63	473.548	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.28	14.57	-42.41	2	6	1	65	474.556	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.28	15.7	-39.59	2	6	1	65	474.556	9	↓ MOL2 SDF SMILES Flexibase

15937407

Analogs

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Popular Name: methyl methyl

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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)	5.22	15.58	-9.42	1	5	0	54	443.522	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.22	16.4	-36.6	2	5	1	56	444.53	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.22	15.27	-39.35	2	5	1	56	444.53	7	↓ MOL2 SDF SMILES Flexibase

15937437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	4.71	14.63	-14.36	1	8	0	82	515.61	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.71	15.45	-43.94	2	8	1	83	516.618	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.71	14.32	-45.93	2	8	1	83	516.618	10	↓ MOL2 SDF SMILES Flexibase

66148661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	5.14	15.04	-10.96	1	6	0	63	455.558	9	↓ MOL2 SDF SMILES Flexibase

66156740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	5.08	15.74	-9.7	1	5	0	54	425.532	8	↓ MOL2 SDF SMILES Flexibase

66167032

Analogs

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Popular Name: methyl methyl

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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)	4.85	14.93	-15.02	1	8	0	82	533.6	11	↓ MOL2 SDF SMILES Flexibase

66167332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	5.28	15.11	-11.1	1	6	0	63	473.548	9	↓ MOL2 SDF SMILES Flexibase

38139172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	4.85	14.7	-14.63	1	8	0	82	533.6	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.85	15.52	-47.44	2	8	1	83	534.608	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.85	14.39	-50.6	2	8	1	83	534.608	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 254867
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 = 254867 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=254867&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": "254867"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results