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

41193069

Analogs

41193072

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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)	4.00	9.04	-37.19	2	2	1	29	283.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	7.94	-6.15	1	2	0	25	282.412	5	↓ MOL2 SDF SMILES Flexibase

41193072

Analogs

41193069

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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)	4.00	9.03	-37.2	2	2	1	29	283.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	8.04	-5.37	1	2	0	25	282.412	5	↓ MOL2 SDF SMILES Flexibase

41193645

Analogs

41193648

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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)	4.22	9.6	-38.53	2	2	1	29	297.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.5	-6.05	1	2	0	25	296.439	5	↓ MOL2 SDF SMILES Flexibase

41193648

Analogs

41193645

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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)	4.22	9.62	-38.76	2	2	1	29	297.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.55	-5.89	1	2	0	25	296.439	5	↓ MOL2 SDF SMILES Flexibase

41195818

Analogs

41195820

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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)	3.79	8.7	-33.62	2	2	1	29	283.42	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.65	-5.86	1	2	0	25	282.412	4	↓ MOL2 SDF SMILES Flexibase

41195820

Analogs

41195818

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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)	3.79	8.79	-34.08	2	2	1	29	283.42	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.94	-5.28	1	2	0	25	282.412	4	↓ MOL2 SDF SMILES Flexibase

41196219

Analogs

41196221

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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)	4.01	9.39	-36.05	2	2	1	29	297.447	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	8.33	-6.56	1	2	0	25	296.439	4	↓ MOL2 SDF SMILES Flexibase

41196221

Analogs

41196219

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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)	4.01	9.34	-35.81	2	2	1	29	297.447	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	8.45	-6.39	1	2	0	25	296.439	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 520605
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 = 520605 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520605&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": "520605"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results