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

37220787

Analogs

38000170
38000171
38000172
38000173

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)	2.13	8.59	-105.54	3	4	2	41	297.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	7.49	-37.8	2	4	1	37	296.479	7	↓ MOL2 SDF SMILES Flexibase

37220789

Analogs

38000146
38000147
38000148
38000149

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)	2.13	8.7	-104.56	3	4	2	41	297.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	7.7	-38.26	2	4	1	37	296.479	7	↓ MOL2 SDF SMILES Flexibase

37220792

Analogs

38000146
38000147
38000148
38000149

Draw Identity 99% 90% 80% 70%

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)	1.63	7.85	-104.06	3	4	2	41	283.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	6.75	-37.23	2	4	1	37	282.452	6	↓ MOL2 SDF SMILES Flexibase

37220794

Analogs

38000146
38000147
38000148
38000149

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)	1.63	7.95	-103.1	3	4	2	41	283.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	6.95	-37.61	2	4	1	37	282.452	6	↓ MOL2 SDF SMILES Flexibase

37220795

Analogs

38000170
38000171
38000172
38000173

Draw Identity 99% 90% 80% 70%

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)	1.25	7.22	-103.63	3	4	2	41	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	6.15	-39.74	2	4	1	37	268.425	5	↓ MOL2 SDF SMILES Flexibase

37220797

Analogs

38000170
38000171
38000172
38000173

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)	1.25	7.3	-102.9	3	4	2	41	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	6.3	-38.92	2	4	1	37	268.425	5	↓ MOL2 SDF SMILES Flexibase

37220799

Analogs

38000170
38000171
38000172
38000173

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)	1.25	7.3	-102.93	3	4	2	41	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	6.09	-39.75	2	4	1	37	268.425	5	↓ MOL2 SDF SMILES Flexibase

37220802

Analogs

38000170
38000171
38000172
38000173

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)	1.25	7.19	-103.85	3	4	2	41	269.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	6.09	-38.3	2	4	1	37	268.425	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 549261
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 = 549261 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=549261&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": "549261"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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