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

52338757

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)	4.82	9.17	-38.58	2	2	1	29	289.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	8.27	-6.18	1	2	0	25	288.46	5	↓ MOL2 SDF SMILES Flexibase

52338759

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)	4.82	9.06	-38.06	2	2	1	29	289.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	8.36	-6.15	1	2	0	25	288.46	5	↓ MOL2 SDF SMILES Flexibase

37231092

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)	4.28	8.42	-40.23	2	2	1	29	275.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	7.38	-6.26	1	2	0	25	274.433	4	↓ MOL2 SDF SMILES Flexibase

37231093

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)	4.28	8.49	-39.33	2	2	1	29	275.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	7.51	-6.32	1	2	0	25	274.433	4	↓ MOL2 SDF SMILES Flexibase

37249329

Analogs

42857263
42857265
42857268
42857271
44515546

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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)	4.51	8.59	-38.47	2	2	1	29	275.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	7.38	-5.74	1	2	0	25	274.433	4	↓ MOL2 SDF SMILES Flexibase

37249331

Analogs

42857263
42857265
42857268
42857271

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.51	8.59	-38.62	2	2	1	29	275.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	7.41	-6.05	1	2	0	25	274.433	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 221486
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 = 221486 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=221486&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": "221486"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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