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

38127699

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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)	1.89	7.71	-39.97	3	1	1	28	264.439	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	7.41	-2.98	2	1	0	26	263.431	3	↓ MOL2 SDF SMILES Flexibase

38127700

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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)	1.89	7.74	-40.32	3	1	1	28	264.439	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	7.42	-3.31	2	1	0	26	263.431	3	↓ MOL2 SDF SMILES Flexibase

38130921

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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)	4.15	9.27	-40.27	2	1	1	17	278.466	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	8.23	-3.25	1	1	0	12	277.458	4	↓ MOL2 SDF SMILES Flexibase

38130922

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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)	4.15	9.48	-34.77	2	1	1	17	278.466	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	8.39	-2.78	1	1	0	12	277.458	4	↓ MOL2 SDF SMILES Flexibase

38131175

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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)	4.52	10.12	-38.69	2	1	1	17	292.493	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	9.18	-3.05	1	1	0	12	291.485	5	↓ MOL2 SDF SMILES Flexibase

38131176

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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)	4.52	10.33	-33.09	2	1	1	17	292.493	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	9.32	-2.58	1	1	0	12	291.485	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 588161
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 = 588161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=588161&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": "588161"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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