ZINC 12

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

50906556

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)	4.08	8.56	-36.9	2	3	1	26	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	6.27	-5.04	1	3	0	24	274.408	4	↓ MOL2 SDF SMILES Flexibase

50906558

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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)	4.08	8.6	-36.77	2	3	1	26	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	6.35	-5.09	1	3	0	24	274.408	4	↓ MOL2 SDF SMILES Flexibase

37083489

Analogs

20071595

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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)	3.46	7.84	-33.46	2	3	1	26	261.389	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.32	-4.18	1	3	0	24	260.381	3	↓ MOL2 SDF SMILES Flexibase

37083490

Analogs

20071595

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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)	3.46	7.64	-33.78	2	3	1	26	261.389	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	5.44	-4.92	1	3	0	24	260.381	3	↓ MOL2 SDF SMILES Flexibase

62959782

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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)	3.58	7.94	-36.84	2	3	1	26	275.416	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	5.63	-5.09	1	3	0	24	274.408	3	↓ MOL2 SDF SMILES Flexibase

62959783

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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)	3.58	7.95	-36.71	2	3	1	26	275.416	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	5.69	-4.99	1	3	0	24	274.408	3	↓ MOL2 SDF SMILES Flexibase

62959858

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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	8.45	-37.21	2	3	1	26	289.443	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	6.24	-5	1	3	0	24	288.435	4	↓ MOL2 SDF SMILES Flexibase

62959859

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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	8.42	-37.17	2	3	1	26	289.443	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	6.16	-4.9	1	3	0	24	288.435	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16843
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 = 16843 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16843&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": "16843"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results