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

57286614

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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)	4.46	9.86	-6.75	1	4	0	34	360.885	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	9.92	-32.33	2	4	1	35	361.893	6	↓ MOL2 SDF SMILES Flexibase

59016060

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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)	5.01	10.75	-30.03	2	2	1	16	346.292	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.01	10.1	-3.22	1	2	0	15	345.284	4	↓ MOL2 SDF SMILES Flexibase

59016066

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43389534

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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)	4.34	10.19	-30.41	2	2	1	16	285.386	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	9.54	-4.14	1	2	0	15	284.378	4	↓ MOL2 SDF SMILES Flexibase

59016070

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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)	4.96	10.62	-28.33	2	2	1	16	346.292	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.96	9.97	-3.68	1	2	0	15	345.284	4	↓ MOL2 SDF SMILES Flexibase

59016071

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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)	4.99	10.74	-29.62	2	2	1	16	346.292	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.99	10.09	-3.46	1	2	0	15	345.284	4	↓ MOL2 SDF SMILES Flexibase

69669427

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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)	3.28	7.11	-35.93	4	4	1	60	328.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	6.47	-10.62	3	4	0	58	327.403	5	↓ MOL2 SDF SMILES Flexibase

69669431

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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)	3.28	7.12	-35.91	4	4	1	60	328.411	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	6.48	-10.71	3	4	0	58	327.403	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 171130
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 = 171130 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=171130&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": "171130"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results