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

41196075

Analogs

41196077
41198363
41198365

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)	3.20	7.58	-34.32	2	2	1	29	291.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	6.11	-5.64	1	2	0	25	290.457	3	↓ MOL2 SDF SMILES Flexibase

41196077

Analogs

41198363
41198365
41196075

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)	3.20	7.86	-30.12	2	2	1	29	291.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	6.08	-5.88	1	2	0	25	290.457	3	↓ MOL2 SDF SMILES Flexibase

41196455

Analogs

41196457
41198876
41198879

Draw Identity 99% 90% 80% 70%

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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)	3.42	7.89	-34.95	2	2	1	29	305.492	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	7.53	-3.9	1	2	0	25	304.484	3	↓ MOL2 SDF SMILES Flexibase

41196457

Analogs

41198876
41198879
41196455

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)	3.42	7.39	-32.77	2	2	1	29	305.492	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	7.54	-5.38	1	2	0	25	304.484	3	↓ MOL2 SDF SMILES Flexibase

41196811

Analogs

41196813
41199418
41199421

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)	3.64	9.13	-29.12	2	2	1	29	319.519	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.46	-6.08	1	2	0	25	318.511	3	↓ MOL2 SDF SMILES Flexibase

41196813

Analogs

41199418
41199421
41196811

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)	3.64	9.24	-29.49	2	2	1	29	319.519	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.37	-6.25	1	2	0	25	318.511	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 520578
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 = 520578 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520578&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": "520578"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results