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

36639795

Analogs

11689921
11690452
11690453

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)	4.32	8.01	-23.31	3	7	0	115	467.572	8	↓ MOL2 SDF SMILES Flexibase

36639796

Analogs

11689921
11690452
11690453

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)	4.54	8.51	-23.62	3	7	0	115	481.599	8	↓ MOL2 SDF SMILES Flexibase

36639797

Analogs

11690497
11689921
11690452

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)	5.84	13.54	-15.85	1	4	0	55	402.519	7	↓ MOL2 SDF SMILES Flexibase

36639798

Analogs

11689916
11690421
2859406

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)	6.71	14.56	-16.88	1	4	0	55	470.516	8	↓ MOL2 SDF SMILES Flexibase

36639799

Analogs

5016832
11689921
11690452

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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)	5.78	14.26	-20.75	1	7	0	101	447.516	8	↓ MOL2 SDF SMILES Flexibase

36639800

Analogs

11689921
11690497
11690496

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)	5.80	14.26	-21.29	1	7	0	101	447.516	8	↓ MOL2 SDF SMILES Flexibase

36639801

Analogs

11666866
11689914
11690426

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)	6.01	13.61	-17.11	1	4	0	55	420.509	7	↓ MOL2 SDF SMILES Flexibase

36639802

Analogs

11689923
11690424
11689921

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)	5.90	12.84	-17.69	1	5	0	64	432.545	8	↓ MOL2 SDF SMILES Flexibase

36639803

Analogs

11689913

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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)	6.52	14.06	-16.44	1	4	0	55	436.964	7	↓ MOL2 SDF SMILES Flexibase

36639804

Analogs

11689913
13362368
11690497
11690496

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)	6.50	14.05	-16.12	1	4	0	55	436.964	7	↓ MOL2 SDF SMILES Flexibase

36639805

Analogs

11689913
13362368
2244943

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)	6.47	13.92	-15.8	1	4	0	55	436.964	7	↓ MOL2 SDF SMILES Flexibase

36639806

Analogs

11689913
13362368
11690453
11690452

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)	7.13	14.51	-17.02	1	4	0	55	471.409	7	↓ MOL2 SDF SMILES Flexibase

36639830

Analogs

1052570

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)	7.13	14.43	-15.32	1	4	0	55	471.409	7	↓ MOL2 SDF SMILES Flexibase

36639831

Analogs

11689921
11690496
11690453

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	6.63	14.15	-16.08	1	4	0	55	481.415	7	↓ MOL2 SDF SMILES Flexibase

36639832

Analogs

11689921
11690496
11690453

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	6.65	14.16	-16.35	1	4	0	55	481.415	7	↓ MOL2 SDF SMILES Flexibase

36639833

Analogs

12273878
11689913
11666865

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)	7.34	14.86	-16.1	1	4	0	55	504.961	8	↓ MOL2 SDF SMILES Flexibase

36639834

Analogs

40179669
11689913
13362368
11690452
11690453

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	7.04	14.12	-16.55	1	4	0	55	501.833	7	↓ MOL2 SDF SMILES Flexibase

36639835

Analogs

11689913
13362368
11690496
11690453

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	7.26	14.61	-16.94	1	4	0	55	515.86	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 105196
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 = 105196 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=105196&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": "105196"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results