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

35016853

Analogs

35016855

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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)	2.68	7.72	-34.57	1	4	-1	57	345.416	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.81	-11.69	2	4	0	50	346.424	7	↓ MOL2 SDF SMILES Flexibase

35016855

Analogs

35016853

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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)	2.68	7.72	-34.34	1	4	-1	57	345.416	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.81	-11.55	2	4	0	50	346.424	7	↓ MOL2 SDF SMILES Flexibase

35016857

Analogs

35016859

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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)	2.40	7.59	-32.92	1	4	-1	57	327.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	8.68	-10.69	2	4	0	50	328.434	7	↓ MOL2 SDF SMILES Flexibase

35016859

Analogs

35016857

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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)	2.40	7.59	-32.96	1	4	-1	57	327.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	8.68	-10.68	2	4	0	50	328.434	7	↓ MOL2 SDF SMILES Flexibase

35016911

Analogs

35016913

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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	7.49	-43.53	1	6	-1	91	429.609	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.57	-18.17	2	6	0	85	430.617	9	↓ MOL2 SDF SMILES Flexibase

35016913

Analogs

35016911

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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	7.41	-43.04	1	6	-1	91	429.609	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.51	-17.92	2	6	0	85	430.617	9	↓ MOL2 SDF SMILES Flexibase

35017083

Analogs

35017085

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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)	2.17	8.41	-37.54	1	6	-1	83	367.472	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	9.51	-13.76	2	6	0	77	368.48	9	↓ MOL2 SDF SMILES Flexibase

35017085

Analogs

35017083

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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)	2.17	8.41	-37.55	1	6	-1	83	367.472	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	9.5	-13.8	2	6	0	77	368.48	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14829
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 = 14829 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14829&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": "14829"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results