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

37718678

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)	0.96	4.43	-32.5	2	3	1	39	208.31	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	4.29	-31.88	2	3	1	39	208.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	4.89	-78.01	3	3	2	40	209.318	4	↓ MOL2 SDF SMILES Flexibase

37718680

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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)	1.83	5.95	-30.86	2	3	1	39	236.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	6.42	-77.47	3	3	2	40	237.372	5	↓ MOL2 SDF SMILES Flexibase

37718681

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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)	1.83	5.95	-30.83	2	3	1	39	236.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	6.42	-77.57	3	3	2	40	237.372	5	↓ MOL2 SDF SMILES Flexibase

37718682

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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)	1.77	5.79	-30.02	2	3	1	39	236.364	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.26	-76.73	3	3	2	40	237.372	4	↓ MOL2 SDF SMILES Flexibase

37718685

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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)	1.33	5.16	-31.75	2	3	1	39	222.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	5.62	-77.66	3	3	2	40	223.345	4	↓ MOL2 SDF SMILES Flexibase

37718686

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)	1.33	5.15	-31.87	2	3	1	39	222.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	5.62	-77.71	3	3	2	40	223.345	4	↓ MOL2 SDF SMILES Flexibase

37718687

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)	1.29	5.16	-31.34	2	3	1	39	222.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	5.63	-77.63	3	3	2	40	223.345	4	↓ MOL2 SDF SMILES Flexibase

37718688

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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)	1.29	5.15	-31.04	2	3	1	39	222.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	5.62	-77.32	3	3	2	40	223.345	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 573447
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 = 573447 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=573447&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": "573447"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results