ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69778751

Analogs

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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)	1.73	8.34	-14.14	0	6	0	63	333.432	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	8.8	-40.04	1	6	1	64	334.44	5	↓ MOL2 SDF SMILES Flexibase

67125710

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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)	1.49	6.32	-12.71	1	6	0	72	319.405	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	6.77	-43.27	2	6	1	73	320.413	5	↓ MOL2 SDF SMILES Flexibase

67125711

Analogs

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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)	1.49	6.31	-12.67	1	6	0	72	319.405	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	6.76	-43.2	2	6	1	73	320.413	5	↓ MOL2 SDF SMILES Flexibase

37822676

Analogs

36776842
36776844

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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)	0.83	5.73	-38.7	2	4	1	50	248.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	4.5	-9.67	1	4	0	45	247.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.83	6.18	-81.74	3	4	2	51	249.358	4	↓ MOL2 SDF SMILES Flexibase

37822677

Analogs

36776842
36776844

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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)	0.83	5.63	-38.06	2	4	1	50	248.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	4.41	-8.84	1	4	0	45	247.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.83	6.08	-83.87	3	4	2	51	249.358	4	↓ MOL2 SDF SMILES Flexibase

37823877

Analogs

35693677
35693679
35693681
35693683
36776842

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)	1.01	5.01	-40.52	2	4	1	50	248.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	4.52	-9.18	1	4	0	45	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	5.47	-84.22	3	4	2	51	249.358	3	↓ MOL2 SDF SMILES Flexibase

37823878

Analogs

35693677
35693679
35693681
35693683
36776842

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)	1.01	4.75	-41.37	2	4	1	50	248.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.77	-10.04	1	4	0	45	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	5.21	-88.41	3	4	2	51	249.358	3	↓ MOL2 SDF SMILES Flexibase

37823879

Analogs

35693677
35693679
35693681
35693683
36776842

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)	1.01	5.67	-39.62	2	4	1	50	248.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	4.48	-8.63	1	4	0	45	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	6.13	-85.19	3	4	2	51	249.358	3	↓ MOL2 SDF SMILES Flexibase

37823880

Analogs

35693677
35693679
35693681
35693683
36776842

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)	1.01	4.95	-39.79	2	4	1	50	248.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.74	-9.46	1	4	0	45	247.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	5.39	-83.79	3	4	2	51	249.358	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 202628
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 = 202628 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=202628&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": "202628"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results