ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54744570

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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)	1.10	5.09	-49.73	2	7	1	79	290.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.51	-9.42	1	7	0	74	289.339	5	↓ MOL2 SDF SMILES Flexibase

54744571

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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)	-0.04	2.78	-50.3	2	8	1	88	292.319	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	2.07	-11.38	1	8	0	83	291.311	6	↓ MOL2 SDF SMILES Flexibase

54744572

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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)	-0.40	0.91	-56.11	3	7	1	90	234.239	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.40	0.79	-10.84	2	7	0	88	233.231	2	↓ MOL2 SDF SMILES Flexibase

54744573

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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)	-0.02	2.78	-49.98	2	7	1	79	248.266	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.02	2	-9.86	1	7	0	74	247.258	3	↓ MOL2 SDF SMILES Flexibase

54744574

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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)	0.35	3.64	-49.11	2	7	1	79	262.293	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	2.92	-9.66	1	7	0	74	261.285	4	↓ MOL2 SDF SMILES Flexibase

54744575

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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)	0.86	4.4	-49.85	2	7	1	79	276.32	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	3.68	-9.54	1	7	0	74	275.312	5	↓ MOL2 SDF SMILES Flexibase

54744576

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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)	0.65	4.16	-46.56	2	7	1	79	276.32	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	3.52	-9.35	1	7	0	74	275.312	4	↓ MOL2 SDF SMILES Flexibase

54744578

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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)	1.16	4.59	-43.87	2	7	1	79	290.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.93	-9.14	1	7	0	74	289.339	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 151617
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 = 151617 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151617&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": "151617"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results