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

49554575

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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)	8.07	18.05	-22.48	0	6	0	101	527.722	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.51	17.9	-111.32	0	6	-2	107	526.714	12	↓ MOL2 SDF SMILES Flexibase

49554576

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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)	8.07	17.76	-121.08	0	6	0	101	527.722	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.51	18.06	-128.75	0	6	-2	107	526.714	12	↓ MOL2 SDF SMILES Flexibase

49554577

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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)	8.07	16.85	-58.73	0	6	-1	101	527.722	12	↓ MOL2 SDF SMILES Flexibase

49554578

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)	8.07	18.48	-50.94	0	6	-1	101	527.722	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.51	18.08	-107.65	0	6	-2	107	526.714	12	↓ MOL2 SDF SMILES Flexibase

49573644

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Popular Name: DNC014845 DNC014845

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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)	8.10	18.12	-23.27	0	6	0	101	527.722	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.52	18.08	-111.75	0	6	-2	107	526.714	12	↓ MOL2 SDF SMILES Flexibase

49573645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014845 DNC014845

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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)	8.10	17.83	-122.77	0	6	0	101	527.722	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.52	18.19	-128.73	0	6	-2	107	526.714	12	↓ MOL2 SDF SMILES Flexibase

49573646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014845 DNC014845

Find On: PubMed — Wikipedia — Google

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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)	8.10	18.47	-65.97	0	6	-1	101	527.722	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.52	18.49	-138.49	0	6	-2	107	526.714	12	↓ MOL2 SDF SMILES Flexibase

49573647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014845 DNC014845

Find On: PubMed — Wikipedia — Google

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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)	8.10	17.22	-14.91	0	6	0	101	527.722	12	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 587393
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 = 587393 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=587393&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": "587393"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results