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

60220188

Analogs

60220191

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)	0.99	0.94	-31.28	0	6	-1	71	243.605	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	1.42	-11.13	1	6	0	73	244.613	1	↓ MOL2 SDF SMILES Flexibase

60220191

Analogs

60220188

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)	0.99	0.88	-32.55	0	6	-1	71	243.605	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	1.44	-7.58	1	6	0	73	244.613	1	↓ MOL2 SDF SMILES Flexibase

60220194

Analogs

60220197
60220200
60220202

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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)	0.31	2.38	-37.58	0	7	-1	88	253.625	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.22	1.19	-99.95	0	7	-2	94	252.617	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.22	1.81	-44.88	1	7	-1	96	253.625	1	↓ MOL2 SDF SMILES Flexibase

60220197

Analogs

60220200
60220202
60220194

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)	0.31	2.38	-35.86	0	7	-1	88	253.625	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.22	1.49	-98.13	0	7	-2	94	252.617	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.22	2.05	-52.38	1	7	-1	96	253.625	1	↓ MOL2 SDF SMILES Flexibase

60220200

Analogs

60220202
60220194
60220197

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)	0.31	2.29	-38.85	0	7	-1	88	253.625	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.22	1.19	-105.77	0	7	-2	94	252.617	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.22	1.79	-42.88	1	7	-1	96	253.625	1	↓ MOL2 SDF SMILES Flexibase

60220202

Analogs

60220194
60220197
60220200

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)	0.31	2.29	-42.76	0	7	-1	88	253.625	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	2.82	-18.17	1	7	0	90	254.633	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 198432
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 = 198432 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=198432&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": "198432"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results