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ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52916721

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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	6.7	-35.66	1	3	1	30	274.822	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	4.36	-4.81	0	3	0	29	273.814	4	↓ MOL2 SDF SMILES Flexibase

37072914

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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)	2.93	5.45	-41.72	2	3	1	42	254.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	4.23	-6.45	1	3	0	38	253.396	5	↓ MOL2 SDF SMILES Flexibase

37072915

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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)	2.93	5.43	-36.99	2	3	1	42	254.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	4.01	-6.45	1	3	0	38	253.396	5	↓ MOL2 SDF SMILES Flexibase

37076633

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Popular Name: methyl methyl

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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)	1.63	4.01	-8.2	1	5	0	64	283.378	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	5	-37.52	2	5	1	69	284.386	7	↓ MOL2 SDF SMILES Flexibase

37076634

Analogs

48686312
48686315

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Popular Name: methyl methyl

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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)	1.63	3.79	-9.16	1	5	0	64	283.378	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	5	-37.81	2	5	1	69	284.386	7	↓ MOL2 SDF SMILES Flexibase

37088295

Analogs

48686312
48686315

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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)	1.33	4.59	-48.8	2	5	0	83	269.351	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	3.41	-47.08	1	5	-1	78	268.343	6	↓ MOL2 SDF SMILES Flexibase

37088296

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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)	1.33	4.59	-48.37	2	5	0	83	269.351	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	3.36	-46.74	1	5	-1	78	268.343	6	↓ MOL2 SDF SMILES Flexibase

49529394

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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)	2.69	4.95	-41.49	2	3	1	42	240.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	3.52	-6.74	1	3	0	38	239.369	5	↓ MOL2 SDF SMILES Flexibase

49529395

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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)	2.69	4.95	-37.03	2	3	1	42	240.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	3.56	-6.73	1	3	0	38	239.369	5	↓ MOL2 SDF SMILES Flexibase

49541556

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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)	3.25	5.72	-42.67	2	3	1	42	254.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	4.3	-6.6	1	3	0	38	253.396	6	↓ MOL2 SDF SMILES Flexibase

49541557

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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)	3.25	5.72	-37.96	2	3	1	42	254.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	4.33	-6.58	1	3	0	38	253.396	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 32350
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 = 32350 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=32350&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": "32350"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results