ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37179632

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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)	2.50	5.49	-42.85	3	3	1	46	296.188	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	4.23	-4.31	2	3	0	41	295.18	3	↓ MOL2 SDF SMILES Flexibase

37179635

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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	4.94	-40.08	3	3	1	46	235.282	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	3.69	-6.21	2	3	0	41	234.274	3	↓ MOL2 SDF SMILES Flexibase

37179724

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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	5.4	-39.38	3	3	1	46	251.737	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	4.15	-5.81	2	3	0	41	250.729	3	↓ MOL2 SDF SMILES Flexibase

37179745

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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	5.54	-31.17	3	3	1	46	296.188	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	4.27	-6.5	2	3	0	41	295.18	3	↓ MOL2 SDF SMILES Flexibase

37179764

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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	4.94	-43.34	3	3	1	46	235.282	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	3.68	-4.66	2	3	0	41	234.274	3	↓ MOL2 SDF SMILES Flexibase

37179924

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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)	2.14	5.54	-37.64	3	3	1	46	231.319	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	4.28	-6.45	2	3	0	41	230.311	3	↓ MOL2 SDF SMILES Flexibase

37180167

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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)	2.50	5.5	-39.38	3	3	1	46	296.188	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	4.24	-5.7	2	3	0	41	295.18	3	↓ MOL2 SDF SMILES Flexibase

37180169

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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)	1.72	4.88	-37.85	3	3	1	46	217.292	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	3.63	-6.82	2	3	0	41	216.284	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 543813
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 = 543813 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=543813&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": "543813"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results