ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49227965

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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)	4.54	9.27	-8.03	1	4	0	42	292.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	9.77	-22.63	2	4	1	43	293.46	3	↓ MOL2 SDF SMILES Flexibase

49227969

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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)	4.54	9.57	-8.11	1	4	0	42	292.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	10.08	-22.34	2	4	1	43	293.46	3	↓ MOL2 SDF SMILES Flexibase

49227973

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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)	4.54	9.57	-8.1	1	4	0	42	292.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	10.08	-22.31	2	4	1	43	293.46	3	↓ MOL2 SDF SMILES Flexibase

49227977

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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)	4.54	9.27	-8.04	1	4	0	42	292.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	9.77	-22.62	2	4	1	43	293.46	3	↓ MOL2 SDF SMILES Flexibase

49236375

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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)	3.29	8.64	-9.44	0	4	0	33	264.398	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	9.24	-23.85	1	4	1	35	265.406	2	↓ MOL2 SDF SMILES Flexibase

49236377

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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)	3.29	9.26	-9.1	0	4	0	33	264.398	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	9.75	-23.97	1	4	1	35	265.406	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 543819
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 = 543819 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=543819&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": "543819"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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