ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53345704

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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)	3.91	8.52	-40.24	2	2	1	16	251.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	7.2	-2.8	1	2	0	15	250.361	4	↓ MOL2 SDF SMILES Flexibase

53345721

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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)	4.17	9.12	-36.24	2	2	1	16	247.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	7.8	-2.15	1	2	0	15	246.398	4	↓ MOL2 SDF SMILES Flexibase

53345727

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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)	4.19	9.13	-36.17	2	2	1	16	247.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	7.81	-2.07	1	2	0	15	246.398	4	↓ MOL2 SDF SMILES Flexibase

53345730

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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)	3.86	8.55	-37.08	2	2	1	16	251.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.22	-2.6	1	2	0	15	250.361	4	↓ MOL2 SDF SMILES Flexibase

53345744

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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)	3.88	8.52	-38.27	2	2	1	16	251.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	7.2	-3.24	1	2	0	15	250.361	4	↓ MOL2 SDF SMILES Flexibase

53345750

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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)	4.14	9.25	-36.66	2	2	1	16	247.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	7.93	-2.2	1	2	0	15	246.398	4	↓ MOL2 SDF SMILES Flexibase

53488715

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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)	4.07	9.01	-32.92	2	2	1	16	247.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	7.91	-1.4	1	2	0	15	246.398	4	↓ MOL2 SDF SMILES Flexibase

53488717

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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)	4.07	9.05	-32.91	2	2	1	16	247.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	7.98	-1.28	1	2	0	15	246.398	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 48472
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 = 48472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=48472&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": "48472"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results