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

57996619

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)	4.15	7.84	-13.23	0	6	0	61	379.412	4	↓ MOL2 SDF SMILES Flexibase

57996628

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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)	3.76	7.06	-13.55	0	6	0	61	365.385	3	↓ MOL2 SDF SMILES Flexibase

41666308

Analogs

13608245

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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)	3.47	8.59	-17.08	0	8	0	87	437.448	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	11.44	-56.63	1	8	1	89	438.456	6	↓ MOL2 SDF SMILES Flexibase

41666551

Analogs

13608245

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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)	3.85	9.49	-16.81	0	8	0	87	451.475	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	12.35	-56.35	1	8	1	89	452.483	7	↓ MOL2 SDF SMILES Flexibase

41666791

Analogs

13608245

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Popular Name: isopropyl isopropyl

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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)	4.21	10.23	-16.85	0	8	0	87	465.502	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.21	13.07	-56.12	1	8	1	89	466.51	7	↓ MOL2 SDF SMILES Flexibase

41667029

Analogs

13608245

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	4.35	10.27	-16.61	0	8	0	87	465.502	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.35	13.16	-56.23	1	8	1	89	466.51	8	↓ MOL2 SDF SMILES Flexibase

41667267

Analogs

13608245

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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)	3.27	8.74	-17.91	0	9	0	97	481.501	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	11.6	-57.6	1	9	1	98	482.509	9	↓ MOL2 SDF SMILES Flexibase

41667499

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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)	2.74	6.04	-12.55	0	7	0	78	379.368	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	8.86	-54.49	1	7	1	79	380.376	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 178997
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 = 178997 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=178997&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": "178997"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results