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

35016715

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)	2.93	7.92	-11.08	2	4	0	50	296.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	6.85	-34.43	1	4	-1	57	295.409	5	↓ MOL2 SDF SMILES Flexibase

35017002

Analogs

35017004

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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)	2.28	5.42	-11.52	3	5	0	71	326.443	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.32	-35.72	2	5	-1	77	325.435	6	↓ MOL2 SDF SMILES Flexibase

35017004

Analogs

35017002

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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)	2.28	5.42	-11.37	3	5	0	71	326.443	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.32	-35.51	2	5	-1	77	325.435	6	↓ MOL2 SDF SMILES Flexibase

35017063

Analogs

35017065

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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)	2.66	6.03	-11.42	3	5	0	71	340.47	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	4.91	-35.63	2	5	-1	77	339.462	6	↓ MOL2 SDF SMILES Flexibase

35017065

Analogs

35017063

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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)	2.66	5.99	-11.63	3	5	0	71	340.47	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	4.92	-35.84	2	5	-1	77	339.462	6	↓ MOL2 SDF SMILES Flexibase

35017075

Analogs

35017077

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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	7.4	-14.56	3	7	0	89	397.522	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	6.32	-38.46	2	7	-1	95	396.514	9	↓ MOL2 SDF SMILES Flexibase

35017077

Analogs

35017075

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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	7.38	-14.19	3	7	0	89	397.522	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	6.31	-38.17	2	7	-1	95	396.514	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14789
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 = 14789 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14789&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": "14789"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results