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

37816320

Analogs

10339713
10339714

Draw Identity 99% 90% 80% 70%

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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)	3.49	9.68	-40.37	2	3	1	37	307.845	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	8.48	-8.38	1	3	0	32	306.837	4	↓ MOL2 SDF SMILES Flexibase

37816321

Analogs

10339713
10339714

Draw Identity 99% 90% 80% 70%

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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)	3.49	9.68	-40.13	2	3	1	37	307.845	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	8.48	-8.07	1	3	0	32	306.837	4	↓ MOL2 SDF SMILES Flexibase

37817276

Analogs

49092530
49092533

Draw Identity 99% 90% 80% 70%

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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)	3.46	9.55	-43.45	2	3	1	37	307.845	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	8.35	-8.56	1	3	0	32	306.837	4	↓ MOL2 SDF SMILES Flexibase

37817277

Analogs

49092530
49092533

Draw Identity 99% 90% 80% 70%

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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)	3.46	9.62	-43.53	2	3	1	37	307.845	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	8.42	-8.98	1	3	0	32	306.837	4	↓ MOL2 SDF SMILES Flexibase

37817390

Analogs

49092544

Draw Identity 99% 90% 80% 70%

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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)	3.23	9.65	-41.63	2	3	1	37	287.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	8.45	-8.98	1	3	0	32	286.419	4	↓ MOL2 SDF SMILES Flexibase

37817391

Analogs

49092544

Draw Identity 99% 90% 80% 70%

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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)	3.23	9.68	-41.54	2	3	1	37	287.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	8.48	-8.84	1	3	0	32	286.419	4	↓ MOL2 SDF SMILES Flexibase

37817504

Analogs

48581413
48581416
49092554
49092557

Draw Identity 99% 90% 80% 70%

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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)	3.62	9.79	-40.34	2	3	1	37	352.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	8.58	-8.32	1	3	0	32	351.288	4	↓ MOL2 SDF SMILES Flexibase

37817505

Analogs

48581413
48581416
49092554
49092557

Draw Identity 99% 90% 80% 70%

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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)	3.62	9.79	-40.12	2	3	1	37	352.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	8.58	-7.96	1	3	0	32	351.288	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 577418
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 = 577418 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=577418&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": "577418"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results