ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52336280

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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)	3.42	5.7	-53.05	2	3	1	51	294.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	4.86	-10.94	1	3	0	46	293.432	3	↓ MOL2 SDF SMILES Flexibase

52336281

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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)	3.42	5.92	-52.3	2	3	1	51	294.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	5.09	-12.03	1	3	0	46	293.432	3	↓ MOL2 SDF SMILES Flexibase

52336284

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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)	3.42	5.98	-58.56	2	3	1	51	294.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	5.1	-10.95	1	3	0	46	293.432	3	↓ MOL2 SDF SMILES Flexibase

52336287

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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)	3.42	5.88	-58.87	2	3	1	51	294.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	4.76	-11.4	1	3	0	46	293.432	3	↓ MOL2 SDF SMILES Flexibase

52336374

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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)	3.96	6.25	-52.75	2	3	1	51	308.467	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	5.6	-10.93	1	3	0	46	307.459	4	↓ MOL2 SDF SMILES Flexibase

52336377

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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)	3.96	6.32	-50.08	2	3	1	51	308.467	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	5.45	-10.88	1	3	0	46	307.459	4	↓ MOL2 SDF SMILES Flexibase

52336381

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)	3.96	6.5	-55.92	2	3	1	51	308.467	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	5.73	-11.28	1	3	0	46	307.459	4	↓ MOL2 SDF SMILES Flexibase

52336383

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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)	3.96	6.7	-56.67	2	3	1	51	308.467	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	5.37	-11.31	1	3	0	46	307.459	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 221178
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 = 221178 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=221178&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": "221178"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results