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

6051567

Analogs

39981396

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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	-0.44	-11.29	0	4	0	51	340.326	3	↓ MOL2 SDF SMILES Flexibase

12039659

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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)	4.75	-3.6	-9.25	0	4	0	52	444.148	2	↓ MOL2 SDF SMILES Flexibase

36638134

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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)	2.91	6.13	-13.41	0	5	0	61	316.382	4	↓ MOL2 SDF SMILES Flexibase

66138841

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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)	2.61	6.98	-11.22	2	5	0	78	287.344	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	7.45	-30.78	3	5	1	79	288.352	2	↓ MOL2 SDF SMILES Flexibase

66139774

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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)	3.72	8.2	-10.56	2	5	0	78	315.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	8.67	-30.47	3	5	1	79	316.406	3	↓ MOL2 SDF SMILES Flexibase

66147789

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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)	2.37	6.34	-10.33	2	5	0	78	291.307	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	6.81	-32.55	3	5	1	79	292.315	2	↓ MOL2 SDF SMILES Flexibase

66148823

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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)	3.49	7.25	-9.82	2	5	0	78	342.207	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	7.72	-32.43	3	5	1	79	343.215	2	↓ MOL2 SDF SMILES Flexibase

66148954

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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)	2.39	6.14	-21.93	1	6	0	86	329.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.54	-13.46	1	6	0	84	329.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	6.47	-55.59	0	6	-1	87	328.373	3	↓ MOL2 SDF SMILES Flexibase

66166700

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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)	3.18	6.06	-10.07	2	6	0	87	357.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	6.53	-32.32	3	6	1	88	358.321	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3285
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 = 3285 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3285&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": "3285"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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