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

12219857

Analogs

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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)	2.49	-0.81	-10.95	1	5	0	60	322.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	-0.7	-37.39	2	5	1	61	323.42	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	-0.7	-43.7	2	5	1	61	323.42	5	↓ MOL2 SDF SMILES Flexibase

12222077

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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)	2.41	-1.47	-12.61	1	5	0	60	322.412	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	-1.34	-41.19	2	5	1	61	323.42	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	-1.4	-45.12	2	5	1	61	323.42	6	↓ MOL2 SDF SMILES Flexibase

12222086

Analogs

12222802

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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)	3.66	-0.94	-11.99	1	5	0	60	364.493	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	-0.83	-40.58	2	5	1	61	365.501	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	-0.88	-44.76	2	5	1	61	365.501	8	↓ MOL2 SDF SMILES Flexibase

12222799

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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)	1.67	-0.01	-52.47	0	5	-1	71	280.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	0.06	-62.93	1	5	0	72	281.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	0.12	-54.56	1	5	0	72	281.315	4	↓ MOL2 SDF SMILES Flexibase

12222800

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)	1.98	1.5	-9.54	0	5	0	57	295.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	1.57	-41.02	1	5	1	58	296.35	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	1.63	-36.92	1	5	1	58	296.35	5	↓ MOL2 SDF SMILES Flexibase

12222801

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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	-0.59	-12.1	1	5	0	60	350.466	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	-0.52	-44.93	2	5	1	61	351.474	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	-0.46	-41.08	2	5	1	61	351.474	6	↓ MOL2 SDF SMILES Flexibase

12223196

Analogs

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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)	1.50	0.04	-52.34	0	5	-1	71	280.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	0.1	-65.53	1	5	0	72	281.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	0.15	-53.8	1	5	0	72	281.315	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 93446
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 = 93446 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=93446&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": "93446"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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