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

37321998

Analogs

44686224
44686226
44686227
44686229

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)	3.54	8.9	-37.14	2	3	1	30	285.411	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	6.41	-5.32	1	3	0	28	284.403	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	7.2	-37.61	2	3	1	33	285.411	3	↓ MOL2 SDF SMILES Flexibase

37321999

Analogs

44686224
44686226
44686227
44686229

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)	3.54	8.73	-36.42	2	3	1	30	285.411	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	6.23	-4.89	1	3	0	28	284.403	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	7.24	-38.57	2	3	1	33	285.411	3	↓ MOL2 SDF SMILES Flexibase

37322000

Analogs

44686224
44686226
44686227
44686229

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)	3.54	8.16	-36.66	2	3	1	30	285.411	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	5.65	-5.93	1	3	0	28	284.403	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	6.88	-38.41	2	3	1	33	285.411	3	↓ MOL2 SDF SMILES Flexibase

37322001

Analogs

44686224
44686226
44686227
44686229

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)	3.54	8.24	-35.62	2	3	1	30	285.411	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	5.73	-5.57	1	3	0	28	284.403	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	6.78	-38.41	2	3	1	33	285.411	3	↓ MOL2 SDF SMILES Flexibase

37322022

Analogs

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)	2.61	6.94	-39.13	2	4	1	39	287.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	5.4	-44.49	2	4	1	42	287.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	7.88	-112.54	3	4	2	43	288.391	4	↓ MOL2 SDF SMILES Flexibase

37322023

Analogs

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)	2.61	6.31	-38.68	2	4	1	39	287.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	4.98	-44.54	2	4	1	42	287.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	7.48	-113.72	3	4	2	43	288.391	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 564860
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 = 564860 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=564860&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": "564860"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results