ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54788875

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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)	0.26	5.94	-43.65	2	4	1	56	230.291	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	4.55	-7.07	1	4	0	51	229.283	3	↓ MOL2 SDF SMILES Flexibase

54788876

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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)	0.26	5.94	-43.28	2	4	1	56	230.291	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	4.56	-8.64	1	4	0	51	229.283	3	↓ MOL2 SDF SMILES Flexibase

54789418

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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)	1.37	7.67	-43.61	2	4	1	56	272.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	6.29	-6.32	1	4	0	51	271.364	3	↓ MOL2 SDF SMILES Flexibase

54789419

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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)	1.37	7.67	-44.01	2	4	1	56	272.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	6.28	-6.72	1	4	0	51	271.364	3	↓ MOL2 SDF SMILES Flexibase

54790185

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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)	0.34	5.9	-43.84	2	4	1	56	244.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	4.52	-7.37	1	4	0	51	243.31	3	↓ MOL2 SDF SMILES Flexibase

54790186

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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)	0.34	5.9	-43.41	2	4	1	56	244.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	4.52	-8.96	1	4	0	51	243.31	3	↓ MOL2 SDF SMILES Flexibase

54790549

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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)	1.45	7.63	-43.76	2	4	1	56	286.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	6.25	-6.66	1	4	0	51	285.391	3	↓ MOL2 SDF SMILES Flexibase

54790550

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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)	1.45	7.63	-44.1	2	4	1	56	286.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	6.24	-7.01	1	4	0	51	285.391	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 154478
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 = 154478 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=154478&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": "154478"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results