ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

15935430

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)	4.18	9.97	-5.63	1	5	0	54	381.398	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	10.97	-36.65	2	5	1	56	382.406	7	↓ MOL2 SDF SMILES Flexibase

15935434

Analogs

33737447
33737448

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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)	2.91	9.02	-9.25	1	6	0	63	343.427	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	9.88	-28.6	2	6	1	65	344.435	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	9.11	-33.52	2	6	1	65	344.435	8	↓ MOL2 SDF SMILES Flexibase

15937396

Analogs

33737447
33737448

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)	3.26	10.01	-9.97	1	7	0	72	403.523	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	10.87	-30.88	2	7	1	74	404.531	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	10.1	-36	2	7	1	74	404.531	11	↓ MOL2 SDF SMILES Flexibase

15937418

Analogs

6349557

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)	3.31	8.95	-6.04	1	5	0	54	313.401	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	9.95	-31.89	2	5	1	56	314.409	6	↓ MOL2 SDF SMILES Flexibase

15937424

Analogs

33737447
33737448
72121969

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)	3.71	11.93	-36.58	2	6	1	58	387.548	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	13.81	-92.78	3	6	2	60	388.556	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	12.8	-96.65	3	6	2	60	388.556	10	↓ MOL2 SDF SMILES Flexibase

15937429

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)	2.79	7.54	-7.29	1	6	0	63	349.406	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	9.53	-32.52	2	6	1	65	350.414	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	8.54	-35.84	2	6	1	65	350.414	7	↓ MOL2 SDF SMILES Flexibase

66124073

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)	4.18	9.66	-5.75	1	5	0	54	381.398	7	↓ MOL2 SDF SMILES Flexibase

66136232

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)	3.65	9.63	-7.19	1	6	0	63	373.497	9	↓ MOL2 SDF SMILES Flexibase

66136418

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)	4.58	12.56	-38.7	2	6	1	58	455.545	11	↓ MOL2 SDF SMILES Flexibase

66139382

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)	3.92	9.88	-6.75	1	5	0	54	347.434	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 254031
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 = 254031 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=254031&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": "254031"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results