ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22772441

Analogs

37044537
37044538

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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)	4.71	10.75	-38.39	2	3	1	35	334.439	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	9.67	-5.29	1	3	0	30	333.431	7	↓ MOL2 SDF SMILES Flexibase

22772454

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)	4.49	11.35	-38.71	2	3	1	35	334.439	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	10.27	-5.94	1	3	0	30	333.431	7	↓ MOL2 SDF SMILES Flexibase

22772520

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)	4.71	10.68	-42.79	2	3	1	35	334.439	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	9.6	-6.14	1	3	0	30	333.431	7	↓ MOL2 SDF SMILES Flexibase

23028918

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)	4.58	11.4	-9.85	1	4	0	58	318.376	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	12.3	-42.78	2	4	1	62	319.384	6	↓ MOL2 SDF SMILES Flexibase

69775835

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)	3.63	8.7	-52.17	4	3	1	60	335.402	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	7.85	-11.91	3	3	0	55	334.394	6	↓ MOL2 SDF SMILES Flexibase

69775836

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)	3.63	8.7	-50.66	4	3	1	60	335.402	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	7.63	-11.86	3	3	0	55	334.394	6	↓ MOL2 SDF SMILES Flexibase

41582337

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)	5.07	12.25	-37.39	2	1	1	17	288.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.07	11.27	-3.98	1	1	0	12	287.406	5	↓ MOL2 SDF SMILES Flexibase

41582343

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)	4.81	11.93	-43.33	2	1	1	17	292.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	10.86	-4.86	1	1	0	12	291.369	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 126244
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 = 126244 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=126244&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": "126244"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results