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

60322408

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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)	1.41	2.05	-21.11	5	11	0	184	548.002	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	1.4	-57.71	4	11	-1	191	546.994	6	↓ MOL2 SDF SMILES Flexibase

60322558

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15883316

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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)	5.17	15.02	-51.02	2	6	0	68	455.582	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	14.97	-13.59	1	6	0	67	454.574	7	↓ MOL2 SDF SMILES Flexibase

60322607

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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)	1.86	2.71	-21.14	5	11	0	184	562.029	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	2.08	-57.62	4	11	-1	191	561.021	6	↓ MOL2 SDF SMILES Flexibase

60322704

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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)	1.58	2.11	-21.48	5	11	0	184	565.992	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	1.47	-54.77	4	11	-1	191	564.984	6	↓ MOL2 SDF SMILES Flexibase

60322794

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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)	4.84	14.29	-51.07	2	6	0	68	459.545	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	14.18	-16.09	1	6	0	67	458.537	7	↓ MOL2 SDF SMILES Flexibase

60322832

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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)	1.53	2.52	-21.06	5	11	0	184	565.992	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	1.91	-55.48	4	11	-1	191	564.984	6	↓ MOL2 SDF SMILES Flexibase

60322950

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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)	5.89	13.65	-10.46	1	5	0	64	525.836	6	↓ MOL2 SDF SMILES Flexibase

60322973

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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)	5.40	14.85	-47.94	2	6	0	68	476	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.40	14.81	-12.97	1	6	0	67	474.992	7	↓ MOL2 SDF SMILES Flexibase

60323014

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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	2.58	-20.89	5	11	0	184	582.447	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	1.94	-54.56	4	11	-1	191	581.439	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 199225
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 = 199225 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=199225&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": "199225"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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