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ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70337802

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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)	2.00	4.97	-38.08	3	4	1	49	293.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	3.52	-3.8	2	4	0	45	292.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	5.27	-116.37	4	4	2	51	294.439	6	↓ MOL2 SDF SMILES Flexibase

70337804

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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)	2.00	3.76	-34.77	3	4	1	49	293.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	3.22	-4.01	2	4	0	45	292.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	5.13	-109.4	4	4	2	51	294.439	6	↓ MOL2 SDF SMILES Flexibase

70337814

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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)	1.63	3.45	-37.63	3	4	1	49	279.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	3.72	-33.3	3	4	1	46	279.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	2.39	-3.67	2	4	0	45	278.396	5	↓ MOL2 SDF SMILES Flexibase

70337817

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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)	1.63	3.93	-37.92	3	4	1	49	279.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	3.29	-33.51	3	4	1	46	279.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	2.9	-4	2	4	0	45	278.396	5	↓ MOL2 SDF SMILES Flexibase

70337841

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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)	1.94	3.31	-35.79	3	4	1	49	293.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.2	-4.25	2	4	0	45	292.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	3.97	-34.76	3	4	1	46	293.431	6	↓ MOL2 SDF SMILES Flexibase

70337842

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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)	1.94	3.79	-36.41	3	4	1	49	293.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.02	-3.77	2	4	0	45	292.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	4.21	-32.68	3	4	1	46	293.431	6	↓ MOL2 SDF SMILES Flexibase

70337848

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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)	1.64	3.13	-37.02	3	4	1	49	279.404	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	2.05	-3.42	2	4	0	45	278.396	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	4.6	-112.39	4	4	2	51	280.412	6	↓ MOL2 SDF SMILES Flexibase

70337850

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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)	1.64	4.25	-39.02	3	4	1	49	279.404	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	2.62	-4.3	2	4	0	45	278.396	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	4.59	-110.44	4	4	2	51	280.412	6	↓ MOL2 SDF SMILES Flexibase

70337852

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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)	2.14	3.89	-37.52	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	4.81	-3.23	2	4	0	45	292.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	5.94	-103.29	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

70337853

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)	2.14	4.9	-39.5	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	2.29	-3.28	2	4	0	45	292.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	5.15	-106.13	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 538842
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 = 538842 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=538842&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": "538842"        

    });
</script>

ZINC 12

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SQL Query Was

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