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

58003885

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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)	2.09	4.9	-45.18	3	3	1	46	239.364	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	3.54	-8.5	2	3	0	41	238.356	5	↓ MOL2 SDF SMILES Flexibase

61363178

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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)	2.48	6.03	-38.16	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	5.06	-7.83	2	3	0	41	266.41	5	↓ MOL2 SDF SMILES Flexibase

61363179

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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)	2.48	6.02	-35.83	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	5.16	-7.8	2	3	0	41	266.41	5	↓ MOL2 SDF SMILES Flexibase

61363180

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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)	2.48	5.98	-35.8	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	4.95	-6.9	2	3	0	41	266.41	5	↓ MOL2 SDF SMILES Flexibase

61363181

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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)	2.48	6.03	-38.13	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	5.05	-7.32	2	3	0	41	266.41	5	↓ MOL2 SDF SMILES Flexibase

61363472

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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)	2.65	5.52	-42.08	3	3	1	46	253.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	4.36	-7.44	2	3	0	41	252.383	5	↓ MOL2 SDF SMILES Flexibase

61363474

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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)	2.65	5.52	-42.12	3	3	1	46	253.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	4.4	-8.15	2	3	0	41	252.383	5	↓ MOL2 SDF SMILES Flexibase

49395185

Analogs

37784488
37784489

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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)	2.85	6.16	-44.76	3	3	1	46	332.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	4.91	-7.85	2	3	0	41	331.279	5	↓ MOL2 SDF SMILES Flexibase

49395188

Analogs

37784488
37784489

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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)	2.85	6.16	-44.78	3	3	1	46	332.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	4.99	-8.44	2	3	0	41	331.279	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 179556
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 = 179556 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=179556&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": "179556"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results