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

36159937

Analogs

36159942
36160021
36160025

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)	1.42	4.88	-56.55	3	7	1	83	407.56	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	2.12	-50.54	2	7	0	86	406.552	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	7.21	-128.59	4	7	2	84	408.568	8	↓ MOL2 SDF SMILES Flexibase

36159942

Analogs

36160021
36160025
36159937

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)	1.42	4.63	-54.11	3	7	1	83	407.56	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	1.99	-45.28	2	7	0	86	406.552	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	6.95	-122.17	4	7	2	84	408.568	8	↓ MOL2 SDF SMILES Flexibase

36160021

Analogs

36160025
36159937
36159942

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)	2.19	6.16	-57.59	3	7	1	83	435.614	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	3.44	-50.65	2	7	0	86	434.606	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	8.54	-131.68	4	7	2	84	436.622	9	↓ MOL2 SDF SMILES Flexibase

36160025

Analogs

36159937
36159942
36160021

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)	2.19	5.92	-55.85	3	7	1	83	435.614	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	3.28	-45.54	2	7	0	86	434.606	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	8.25	-125.5	4	7	2	84	436.622	9	↓ MOL2 SDF SMILES Flexibase

36160080

Analogs

36160085

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)	1.19	4.75	-53.69	3	7	1	83	405.544	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	1.91	-50.02	2	7	0	86	404.536	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	7.06	-121.39	4	7	2	84	406.552	8	↓ MOL2 SDF SMILES Flexibase

36160085

Analogs

36160080

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)	1.19	4.46	-54.15	3	7	1	83	405.544	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	1.79	-45.34	2	7	0	86	404.536	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	6.77	-122.59	4	7	2	84	406.552	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 77695
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 = 77695 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=77695&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": "77695"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results