ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

60118082

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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)	3.75	11.8	-47.1	2	6	0	76	402.495	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	10.25	-47.84	1	6	-1	75	401.487	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	11.79	-80.85	3	6	1	77	403.503	4	↓ MOL2 SDF SMILES Flexibase

60118084

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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)	4.26	12.03	-45.64	2	6	0	76	418.95	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	10.47	-47.46	1	6	-1	75	417.942	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	11.96	-79.97	3	6	1	77	419.958	4	↓ MOL2 SDF SMILES Flexibase

60118091

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	12.05	-53.21	2	6	76	398.532	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	10.24	-53.25	1	6	75	397.524	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	11.97	-60.53	3	6	77	399.54	4	↓ MOL2 SDF SMILES Flexibase

60118316

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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)	3.64	11.72	-48.7	2	7	0	86	414.531	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	10.22	-48.41	1	7	-1	85	413.523	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	11.68	-81.62	3	7	1	86	415.539	5	↓ MOL2 SDF SMILES Flexibase

60118322

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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)	3.36	9.66	-48.93	3	7	0	97	400.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	7.99	-50.29	2	7	-1	96	399.496	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	9.45	-82.71	4	7	1	97	401.512	4	↓ MOL2 SDF SMILES Flexibase

60118536

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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)	4.08	12.53	-49.36	2	6	0	76	398.532	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	11.05	-49.07	1	6	-1	75	397.524	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.08	12.33	-82.25	3	6	1	77	399.54	4	↓ MOL2 SDF SMILES Flexibase

60118538

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.46	12.68	-54.47	2	6	76	412.559	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	11.29	-42.73	1	6	75	411.551	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	12.59	-61.17	3	6	77	413.567	4	↓ MOL2 SDF SMILES Flexibase

60118550

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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)	3.15	9.03	-50.28	3	7	0	97	400.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.43	-48.4	2	7	-1	96	399.496	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	8.93	-85.12	4	7	1	97	401.512	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 197709
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 = 197709 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=197709&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": "197709"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results