ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53525856

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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)	2.13	8.35	-52.05	2	4	1	52	286.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	7.01	-12.02	1	4	0	47	285.372	5	↓ MOL2 SDF SMILES Flexibase

53526038

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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)	2.51	8.92	-51.81	2	4	1	52	300.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	7.57	-10.62	1	4	0	47	299.399	5	↓ MOL2 SDF SMILES Flexibase

53526042

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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)	2.94	8.97	-56.13	2	4	1	52	320.825	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.63	-11.6	1	4	0	47	319.817	5	↓ MOL2 SDF SMILES Flexibase

53526060

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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)	2.36	9.18	-51.87	2	4	1	52	300.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	7.84	-10.91	1	4	0	47	299.399	5	↓ MOL2 SDF SMILES Flexibase

53526066

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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)	2.87	8.96	-55.63	2	4	1	52	365.276	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	7.62	-12.55	1	4	0	47	364.268	5	↓ MOL2 SDF SMILES Flexibase

53526100

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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)	2.69	8.87	-49.05	2	4	1	52	300.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	7.66	-10.81	1	4	0	47	299.399	5	↓ MOL2 SDF SMILES Flexibase

53526103

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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)	2.69	8.87	-49.62	2	4	1	52	300.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	7.69	-10.45	1	4	0	47	299.399	5	↓ MOL2 SDF SMILES Flexibase

53529688

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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)	2.92	8.96	-53.75	2	4	1	52	365.276	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	7.62	-10.04	1	4	0	47	364.268	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 73353
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 = 73353 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=73353&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": "73353"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results