ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62951896

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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)	2.99	8.07	-35.44	3	3	1	40	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	5.76	-4.01	2	3	0	38	274.408	4	↓ MOL2 SDF SMILES Flexibase

62951897

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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)	2.96	8.07	-35.96	3	3	1	40	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	5.76	-4.29	2	3	0	38	274.408	4	↓ MOL2 SDF SMILES Flexibase

62951898

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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)	3.35	8.2	-36.56	3	3	1	40	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	5.89	-3.25	2	3	0	38	274.408	4	↓ MOL2 SDF SMILES Flexibase

62952267

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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)	3.07	8.24	-92.41	4	3	2	41	290.451	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	7.83	-36.81	3	3	1	40	289.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	5.93	-43.29	3	3	1	40	289.443	5	↓ MOL2 SDF SMILES Flexibase

62952268

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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)	3.09	8.24	-89.2	4	3	2	41	290.451	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	5.93	-45.56	3	3	1	40	289.443	5	↓ MOL2 SDF SMILES Flexibase

62952271

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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)	3.05	8.3	-104.55	4	3	2	41	290.451	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.98	-38.71	3	3	1	40	289.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	7.89	-37.73	3	3	1	40	289.443	5	↓ MOL2 SDF SMILES Flexibase

62953867

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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)	3.64	10.59	-43.32	1	3	1	37	285.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	8.28	-6.24	0	3	0	36	284.403	4	↓ MOL2 SDF SMILES Flexibase

62953872

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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)	3.66	10.61	-44.51	1	3	1	37	285.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	8.28	-5.55	0	3	0	36	284.403	4	↓ MOL2 SDF SMILES Flexibase

62953873

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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)	3.62	10.63	-40.1	1	3	1	37	285.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	8.31	-8.73	0	3	0	36	284.403	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 317385
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 = 317385 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=317385&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": "317385"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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