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

69977848

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)	2.24	6.25	-9.98	0	4	0	36	338.249	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	8.48	-48.56	1	4	1	38	339.257	3	↓ MOL2 SDF SMILES Flexibase

69977850

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)	2.24	6.21	-10.77	0	4	0	36	338.249	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	8.44	-49.73	1	4	1	38	339.257	3	↓ MOL2 SDF SMILES Flexibase

69977853

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)	2.24	5.83	-9.4	0	4	0	36	338.249	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	8.04	-47.5	1	4	1	38	339.257	3	↓ MOL2 SDF SMILES Flexibase

69977857

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)	2.24	5.88	-8.68	0	4	0	36	338.249	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	8.09	-46.51	1	4	1	38	339.257	3	↓ MOL2 SDF SMILES Flexibase

37828120

Analogs

61721299
61721300
61721301
61721302
36777556

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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)	0.13	5.49	-57.43	0	6	-1	77	288.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	7.72	-68.76	1	6	0	78	289.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	5.5	-70.8	1	6	0	78	289.335	4	↓ MOL2 SDF SMILES Flexibase

37828121

Analogs

61721299
61721300
61721301
61721302
36777556

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)	0.13	5.57	-51.5	0	6	-1	77	288.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	7.79	-70.93	1	6	0	78	289.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	5.58	-69.51	1	6	0	78	289.335	4	↓ MOL2 SDF SMILES Flexibase

37828122

Analogs

61721299
61721300
61721301
61721302
36777556

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)	0.13	5.58	-51.03	0	6	-1	77	288.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	7.81	-73.03	1	6	0	78	289.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	5.59	-70.58	1	6	0	78	289.335	4	↓ MOL2 SDF SMILES Flexibase

37828123

Analogs

61721299
61721300
61721301
61721302
36777556

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)	0.13	5.49	-61.07	0	6	-1	77	288.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	7.71	-62.68	1	6	0	78	289.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	5.5	-68.6	1	6	0	78	289.335	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 503906
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 = 503906 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=503906&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": "503906"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results