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

61328920

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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)	2.58	8.64	-42.73	2	1	1	17	264.439	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	7.45	-3.54	1	1	0	12	263.431	4	↓ MOL2 SDF SMILES Flexibase

61328923

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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)	2.58	8.64	-42.61	2	1	1	17	264.439	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	7.57	-3.27	1	1	0	12	263.431	4	↓ MOL2 SDF SMILES Flexibase

61328925

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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)	2.91	8.57	-36.4	2	1	1	17	278.466	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	8.06	-2.52	1	1	0	12	277.458	4	↓ MOL2 SDF SMILES Flexibase

61328927

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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)	2.91	9.23	-36.56	2	1	1	17	278.466	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	8.34	-3.01	1	1	0	12	277.458	4	↓ MOL2 SDF SMILES Flexibase

61328928

Analogs

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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)	2.91	9.2	-36.28	2	1	1	17	278.466	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	8.25	-2.81	1	1	0	12	277.458	4	↓ MOL2 SDF SMILES Flexibase

61328931

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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)	2.91	8.65	-36.81	2	1	1	17	278.466	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	8.28	-3.02	1	1	0	12	277.458	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 210769
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 = 210769 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=210769&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": "210769"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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