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

36135170

Analogs

37800220
37800221
37800222
37800223
37800286

Draw Identity 99% 90% 80% 70%

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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)	2.11	7.44	-35.68	2	3	1	37	259.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	6.61	-7.59	1	3	0	32	258.365	4	↓ MOL2 SDF SMILES Flexibase

36135172

Analogs

37800220
37800221
37800222
37800223
37800286

Draw Identity 99% 90% 80% 70%

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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)	2.11	7.55	-35.05	2	3	1	37	259.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	6.26	-6.68	1	3	0	32	258.365	4	↓ MOL2 SDF SMILES Flexibase

37816858

Analogs

37816855

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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)	2.12	7.42	-35.11	2	4	1	46	289.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	6.97	-9.34	1	4	0	42	288.391	5	↓ MOL2 SDF SMILES Flexibase

37816859

Analogs

37816855

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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)	2.12	8.51	-35.19	2	4	1	46	289.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	7.25	-7.78	1	4	0	42	288.391	5	↓ MOL2 SDF SMILES Flexibase

37817578

Analogs

48921764
48921766
58122927

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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)	3.39	8.41	-38.19	2	3	1	37	328.263	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.58	-9.01	1	3	0	32	327.255	4	↓ MOL2 SDF SMILES Flexibase

37817579

Analogs

48921764
48921766
58122927

Draw Identity 99% 90% 80% 70%

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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)	3.39	8.52	-37.5	2	3	1	37	328.263	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.23	-8.38	1	3	0	32	327.255	4	↓ MOL2 SDF SMILES Flexibase

37823809

Analogs

36135170
36135172
37005085
37005086
37005084

Draw Identity 99% 90% 80% 70%

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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)	1.61	4.59	-38.11	3	4	1	57	275.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	3.77	-9.07	2	4	0	53	274.364	4	↓ MOL2 SDF SMILES Flexibase

37823810

Analogs

36135170
36135172
37005085
37005086
37005084

Draw Identity 99% 90% 80% 70%

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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)	1.61	4.7	-37.62	3	4	1	57	275.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	3.41	-8.26	2	4	0	53	274.364	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15891
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 = 15891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15891&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": "15891"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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