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

62532839

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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)	2.44	5.2	-43.88	4	4	1	60	294.463	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	6.11	-118.92	5	4	2	64	295.471	6	↓ MOL2 SDF SMILES Flexibase

62532842

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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)	2.44	5.12	-50.35	4	4	1	60	294.463	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	6.12	-118.91	5	4	2	64	295.471	6	↓ MOL2 SDF SMILES Flexibase

62532882

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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)	0.93	9.93	-80.58	3	4	1	61	295.447	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	7.77	-32.64	2	4	0	60	294.439	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	9.05	-49.11	2	4	0	57	294.439	6	↓ MOL2 SDF SMILES Flexibase

62532886

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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)	0.93	10.01	-81.01	3	4	1	61	295.447	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	7.7	-31.85	2	4	0	60	294.439	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	9.02	-57.26	2	4	0	57	294.439	6	↓ MOL2 SDF SMILES Flexibase

70336236

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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)	2.96	6.86	-98.35	4	3	2	41	296.499	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	4.62	-30.96	3	3	1	40	295.491	6	↓ MOL2 SDF SMILES Flexibase

70336237

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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)	2.96	6.89	-98.18	4	3	2	41	296.499	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	4.66	-30.35	3	3	1	40	295.491	6	↓ MOL2 SDF SMILES Flexibase

70336268

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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)	2.51	6.79	-105.4	4	3	2	41	282.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	4.56	-32.84	3	3	1	40	281.464	6	↓ MOL2 SDF SMILES Flexibase

70336270

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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)	2.51	6.78	-105.17	4	3	2	41	282.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	4.55	-32.57	3	3	1	40	281.464	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 124741
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 = 124741 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=124741&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": "124741"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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