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

37102262

Analogs

4384693

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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)	5.38	8.76	-2.8	1	2	0	15	258.409	3	↓ MOL2 SDF SMILES Flexibase

62996025

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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)	4.23	5.76	-4.59	2	3	0	35	274.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	5.94	-30.42	3	3	1	40	275.416	3	↓ MOL2 SDF SMILES Flexibase

62996026

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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)	4.23	5.78	-4.66	2	3	0	35	274.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	6.13	-29.24	3	3	1	40	275.416	3	↓ MOL2 SDF SMILES Flexibase

62996027

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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)	4.23	5.57	-4.79	2	3	0	35	274.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	6.13	-29.24	3	3	1	40	275.416	3	↓ MOL2 SDF SMILES Flexibase

62996028

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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)	4.23	5.72	-4.27	2	3	0	35	274.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	5.94	-30.33	3	3	1	40	275.416	3	↓ MOL2 SDF SMILES Flexibase

62996065

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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)	5.03	8.98	-6.95	1	3	0	39	283.419	3	↓ MOL2 SDF SMILES Flexibase

62996066

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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)	5.03	9.19	-6.86	1	3	0	39	283.419	3	↓ MOL2 SDF SMILES Flexibase

62996067

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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)	5.03	9.19	-6.87	1	3	0	39	283.419	3	↓ MOL2 SDF SMILES Flexibase

62996068

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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)	5.03	8.98	-6.96	1	3	0	39	283.419	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 148307
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 = 148307 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=148307&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": "148307"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results