ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35638983

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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)	0.85	5.9	-17.09	1	8	0	92	454.502	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	6.37	-57.01	2	8	1	93	455.51	5	↓ MOL2 SDF SMILES Flexibase

35638985

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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)	0.85	5.8	-17.51	1	8	0	92	454.502	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	6.26	-57.25	2	8	1	93	455.51	5	↓ MOL2 SDF SMILES Flexibase

35639371

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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)	0.68	5.84	-21.12	1	8	0	92	436.512	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	6.31	-61.63	2	8	1	93	437.52	5	↓ MOL2 SDF SMILES Flexibase

35639373

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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)	0.68	5.73	-17.96	1	8	0	92	436.512	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	6.19	-60.17	2	8	1	93	437.52	5	↓ MOL2 SDF SMILES Flexibase

35639941

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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)	1.38	6.71	-18.03	1	8	0	92	464.566	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	7.18	-58.3	2	8	1	93	465.574	5	↓ MOL2 SDF SMILES Flexibase

35639943

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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)	1.38	6.79	-19.58	1	8	0	92	464.566	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	7.26	-63.15	2	8	1	93	465.574	5	↓ MOL2 SDF SMILES Flexibase

35639955

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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)	1.91	7.66	-17.57	1	8	0	92	478.593	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	8.12	-57.76	2	8	1	93	479.601	6	↓ MOL2 SDF SMILES Flexibase

35639957

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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)	1.91	7.75	-16.79	1	8	0	92	478.593	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	8.22	-59.19	2	8	1	93	479.601	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20998
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 = 20998 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20998&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": "20998"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results