ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52424795

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)	2.12	6.72	-87.99	3	3	2	34	255.431	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	5.28	-30.81	2	3	1	29	254.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	3.95	-4.22	1	3	0	28	253.415	4	↓ MOL2 SDF SMILES Flexibase

52424796

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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)	2.50	7.58	-87.65	3	3	2	34	269.458	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.21	-30.6	2	3	1	29	268.45	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	4.89	-4.03	1	3	0	28	267.442	5	↓ MOL2 SDF SMILES Flexibase

52424797

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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)	3.00	8.33	-89.13	3	3	2	34	283.485	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	6.97	-30.56	2	3	1	29	282.477	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	5.65	-3.87	1	3	0	28	281.469	6	↓ MOL2 SDF SMILES Flexibase

52424798

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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)	2.79	8.1	-86.45	3	3	2	34	283.485	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	6.9	-30.43	2	3	1	29	282.477	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.58	-3.79	1	3	0	28	281.469	5	↓ MOL2 SDF SMILES Flexibase

52424831

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)	3.31	8.54	-85.21	3	3	2	34	297.512	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	7.29	-30.31	2	3	1	29	296.504	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	5.97	-3.65	1	3	0	28	295.496	5	↓ MOL2 SDF SMILES Flexibase

52424833

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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)	3.24	9.03	-89.6	3	3	2	34	297.512	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	7.8	-30.42	2	3	1	29	296.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.33	-3.73	1	3	0	28	295.496	6	↓ MOL2 SDF SMILES Flexibase

52424994

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)	1.75	4.85	-93.33	4	3	2	45	241.404	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	3.12	-3.67	2	3	0	42	239.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	4.44	-31.23	3	3	1	43	240.396	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 230798
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 = 230798 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=230798&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": "230798"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results