ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37221763

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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)	2.56	9.75	-101.59	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	8.8	-35.32	2	3	1	30	291.459	5	↓ MOL2 SDF SMILES Flexibase

37221764

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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)	2.56	9.86	-100.54	3	3	2	34	292.467	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	9.01	-35.15	2	3	1	30	291.459	5	↓ MOL2 SDF SMILES Flexibase

37221765

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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)	2.05	9.01	-100.05	3	3	2	34	278.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	8.05	-34.69	2	3	1	30	277.432	4	↓ MOL2 SDF SMILES Flexibase

37221766

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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)	2.05	9.12	-99.11	3	3	2	34	278.44	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	8.27	-34.58	2	3	1	30	277.432	4	↓ MOL2 SDF SMILES Flexibase

37221767

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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)	1.68	7.82	-98.93	3	3	2	34	264.413	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	7.31	-36.03	2	3	1	30	263.405	3	↓ MOL2 SDF SMILES Flexibase

37221768

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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)	1.68	8.47	-98.69	3	3	2	34	264.413	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	7.61	-35.69	2	3	1	30	263.405	3	↓ MOL2 SDF SMILES Flexibase

37221769

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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)	1.68	7.87	-97.57	3	3	2	34	264.413	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	7.12	-35.97	2	3	1	30	263.405	3	↓ MOL2 SDF SMILES Flexibase

37221770

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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)	1.68	8.36	-99.76	3	3	2	34	264.413	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	7.4	-35.74	2	3	1	30	263.405	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 549393
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 = 549393 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=549393&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": "549393"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results