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

20129149

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)	1.62	7.32	-36.35	2	3	1	26	261.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	5.73	-43.85	2	3	1	29	261.389	5	↓ MOL2 SDF SMILES Flexibase

20129150

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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)	1.62	7.05	-36.55	2	3	1	26	261.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	5.73	-43.66	2	3	1	29	261.389	5	↓ MOL2 SDF SMILES Flexibase

37229586

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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)	2.41	7.93	-35.77	2	3	1	26	340.285	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	6.42	-43.19	2	3	1	29	340.285	5	↓ MOL2 SDF SMILES Flexibase

37229588

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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)	2.41	7.66	-35.57	2	3	1	26	340.285	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	6.41	-43.12	2	3	1	29	340.285	5	↓ MOL2 SDF SMILES Flexibase

37229596

Analogs

44687128
44687131
44687134
44687137

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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	6.6	-36.62	2	4	1	35	291.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	5.08	-42.17	2	4	1	38	291.415	6	↓ MOL2 SDF SMILES Flexibase

37229598

Analogs

44687128
44687131
44687134
44687137

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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	6.32	-36.32	2	4	1	35	291.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	5.07	-42.05	2	4	1	38	291.415	6	↓ MOL2 SDF SMILES Flexibase

37229603

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)	2.88	9.31	-117.67	3	3	2	30	331.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	5.92	-3.42	1	3	0	24	329.271	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	8.37	-37.57	2	3	1	26	330.279	5	↓ MOL2 SDF SMILES Flexibase

37229605

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)	2.88	9.31	-117.63	3	3	2	30	331.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	5.65	-3.66	1	3	0	24	329.271	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	8.11	-37.46	2	3	1	26	330.279	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25694
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 = 25694 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25694&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": "25694"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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