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

41198363

Analogs

41198365
41196075
41196077

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)	2.89	7.95	-29.73	2	2	1	29	289.449	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.15	-4.22	1	2	0	25	288.441	3	↓ MOL2 SDF SMILES Flexibase

41198365

Analogs

41196075
41196077
41198363

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)	2.89	7.33	-35.4	2	2	1	29	289.449	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	6.37	-5.65	1	2	0	25	288.441	3	↓ MOL2 SDF SMILES Flexibase

41198876

Analogs

41198879
41196455
41196457

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)	3.11	7.92	-33.98	2	2	1	29	303.476	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	7.15	-5.6	1	2	0	25	302.468	3	↓ MOL2 SDF SMILES Flexibase

41198879

Analogs

41196455
41198876
41196457

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)	3.11	7.83	-35.38	2	2	1	29	303.476	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	6.91	-5.84	1	2	0	25	302.468	3	↓ MOL2 SDF SMILES Flexibase

41199418

Analogs

41199421
41196811
41196813

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)	3.33	9.29	-29.16	2	2	1	29	317.503	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	8.48	-4.5	1	2	0	25	316.495	3	↓ MOL2 SDF SMILES Flexibase

41199421

Analogs

41196811
41196813
41199418

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)	3.33	8.67	-34.74	2	2	1	29	317.503	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.73	-6.2	1	2	0	25	316.495	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 521517
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 = 521517 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=521517&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": "521517"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results