ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62602720

Analogs

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Popular Name: ethyl ethyl

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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)	0.79	2.57	-41.82	2	6	1	82	286.377	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	1.1	-9.5	1	6	0	77	285.369	9	↓ MOL2 SDF SMILES Flexibase

62602722

Analogs

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Popular Name: ethyl ethyl

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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)	0.79	2.49	-44.65	2	6	1	82	286.377	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	0.97	-10.36	1	6	0	77	285.369	9	↓ MOL2 SDF SMILES Flexibase

62602726

Analogs

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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)	0.42	0.69	-9.74	1	6	0	77	271.342	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	1.57	-42.32	2	6	1	82	272.35	8	↓ MOL2 SDF SMILES Flexibase

62602729

Analogs

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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)	0.42	0.62	-11.3	1	6	0	77	271.342	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	1.57	-42.33	2	6	1	82	272.35	8	↓ MOL2 SDF SMILES Flexibase

62602730

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)	-1.66	1.58	-36.36	2	6	0	96	257.315	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.66	0.57	-45.47	1	6	-1	91	256.307	7	↓ MOL2 SDF SMILES Flexibase

62602731

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)	-1.66	1.52	-35.89	2	6	0	96	257.315	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.66	0.56	-48.9	1	6	-1	91	256.307	7	↓ MOL2 SDF SMILES Flexibase

62602733

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)	-0.15	-2.35	-43.72	4	6	1	99	257.339	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-3.27	-12.67	3	6	0	94	256.331	7	↓ MOL2 SDF SMILES Flexibase

62602735

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)	-0.15	-2.35	-43.71	4	6	1	99	257.339	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-3.35	-14.42	3	6	0	94	256.331	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 146494
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 = 146494 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=146494&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": "146494"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results