ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41227633

Analogs

41123484

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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)	0.84	4.49	-50.39	2	4	1	46	215.28	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	3.03	-6.86	1	4	0	41	214.272	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	4.63	-86.64	3	4	2	47	216.288	1	↓ MOL2 SDF SMILES Flexibase

41529859

Analogs

41529862
41529871

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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)	1.85	7.31	-44.62	1	5	1	57	254.317	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	4.96	-9.09	0	5	0	56	253.309	1	↓ MOL2 SDF SMILES Flexibase

41529862

Analogs

41529871
41529859

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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)	2.22	7.97	-43.11	1	5	1	57	268.344	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	5.75	-8.97	0	5	0	56	267.336	2	↓ MOL2 SDF SMILES Flexibase

41529868

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)	2.30	6.93	-13.29	0	7	0	82	311.345	3	↓ MOL2 SDF SMILES Flexibase

41530129

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)	1.22	3.74	-14.95	0	7	0	90	317.374	2	↓ MOL2 SDF SMILES Flexibase

41530438

Analogs

41530441
41530450

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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)	2.27	7.8	-48.79	1	5	1	57	268.344	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	5.42	-7.82	0	5	0	56	267.336	1	↓ MOL2 SDF SMILES Flexibase

41530441

Analogs

41530450
41530438

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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)	2.65	8.63	-42.29	1	5	1	57	282.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	6.41	-8.23	0	5	0	56	281.363	2	↓ MOL2 SDF SMILES Flexibase

41530447

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)	2.72	7.59	-12.39	0	7	0	82	325.372	3	↓ MOL2 SDF SMILES Flexibase

41530705

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)	1.65	4.43	-19.02	0	7	0	90	331.401	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 525637
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 = 525637 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=525637&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": "525637"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results