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

36103428

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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	6.93	-11.31	0	4	0	33	320.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	8.93	-48.75	1	4	1	34	321.416	4	↓ MOL2 SDF SMILES Flexibase

36103431

Analogs

32216466

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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)	2.80	7.39	-10.62	0	4	0	33	336.863	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	9.38	-47.85	1	4	1	34	337.871	4	↓ MOL2 SDF SMILES Flexibase

36103434

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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)	2.17	6.17	-12.02	0	5	0	42	332.444	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	8.16	-48.8	1	5	1	43	333.452	5	↓ MOL2 SDF SMILES Flexibase

36103471

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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)	1.76	6.07	-14.8	0	6	0	51	362.47	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	8.06	-52.03	1	6	1	52	363.478	6	↓ MOL2 SDF SMILES Flexibase

69513600

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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)	2.98	8.43	-11.41	0	4	0	33	348.462	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	10.43	-49.46	1	4	1	34	349.47	4	↓ MOL2 SDF SMILES Flexibase

69513603

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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)	2.98	8.74	-11.09	0	4	0	33	348.462	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	10.37	-48.84	1	4	1	34	349.47	4	↓ MOL2 SDF SMILES Flexibase

69513606

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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)	2.98	8.78	-11.21	0	4	0	33	348.462	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	10.39	-48.1	1	4	1	34	349.47	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 48266
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 = 48266 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=48266&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": "48266"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results