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

48953481

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)	2.88	5.16	-44.71	3	3	1	40	269.453	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	5.82	-26.88	3	3	1	40	269.453	5	↓ MOL2 SDF SMILES Flexibase

48953483

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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)	2.88	4.89	-45.17	3	3	1	40	269.453	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	5.93	-25.68	3	3	1	40	269.453	5	↓ MOL2 SDF SMILES Flexibase

42463629

Analogs

36769510
36769511

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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)	2.51	4.02	-38.27	3	3	1	40	255.426	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.3	-29.43	3	3	1	40	255.426	4	↓ MOL2 SDF SMILES Flexibase

42463630

Analogs

36769510
36769511

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)	2.51	4.98	-42.72	3	3	1	40	255.426	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.26	-28.75	3	3	1	40	255.426	4	↓ MOL2 SDF SMILES Flexibase

42463921

Analogs

19843359
19843360
36769704

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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)	1.99	2.94	-36.27	3	3	1	40	241.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	5	-30.15	3	3	1	40	241.399	3	↓ MOL2 SDF SMILES Flexibase

42463923

Analogs

19843359
19843360
36769704

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)	1.99	3.32	-41.05	3	3	1	40	241.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	5.34	-29.96	3	3	1	40	241.399	3	↓ MOL2 SDF SMILES Flexibase

42468044

Analogs

19843359
19843360
36769704

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)	2.37	3.71	-43.25	3	3	1	40	255.426	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	5.59	-28.58	3	3	1	40	255.426	4	↓ MOL2 SDF SMILES Flexibase

42468047

Analogs

19843359
19843360
36769704

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)	2.37	3.64	-41.14	3	3	1	40	255.426	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	5.71	-28.69	3	3	1	40	255.426	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 541802
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 = 541802 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=541802&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": "541802"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results