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

41667725

Analogs

13720965

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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)	3.53	5.77	-14.12	0	7	0	64	450.535	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.6	-56.77	1	7	1	66	451.543	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.04	-52.5	1	7	1	66	451.543	6	↓ MOL2 SDF SMILES Flexibase

41667857

Analogs

13723913
13736258
13687824

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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)	4.44	5.96	-10.98	0	7	0	64	504.505	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	8.22	-48.76	1	7	1	66	505.513	7	↓ MOL2 SDF SMILES Flexibase

41668092

Analogs

12391127
12442493
12391499
12408173

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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)	3.52	6.38	-11.77	0	6	0	55	420.509	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	9.22	-55.95	1	6	1	56	421.517	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	8.65	-50.58	1	6	1	56	421.517	5	↓ MOL2 SDF SMILES Flexibase

41668541

Analogs

12442659
12391127

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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)	4.20	6.9	-11.02	0	6	0	55	454.954	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	9.16	-50.23	1	6	1	56	455.962	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	9.73	-56.33	1	6	1	56	455.962	5	↓ MOL2 SDF SMILES Flexibase

41668688

Analogs

13727954
13691810

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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)	5.11	7.15	-7.77	0	6	0	55	508.924	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	9.41	-46.2	1	6	1	56	509.932	6	↓ MOL2 SDF SMILES Flexibase

41668948

Analogs

12409052
12408726
12391179
12322295
12391127

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)	3.58	5.67	-12.27	0	7	0	64	450.535	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	8.51	-56.9	1	7	1	66	451.543	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	7.93	-51.2	1	7	1	66	451.543	6	↓ MOL2 SDF SMILES Flexibase

41669104

Analogs

13727954
13685741

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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)	4.49	5.93	-9.32	0	7	0	64	504.505	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	8.19	-47.53	1	7	1	66	505.513	7	↓ MOL2 SDF SMILES Flexibase

41669382

Analogs

12408696
12409203
12323529
12391270
12390955

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)	3.17	5.58	-15.12	0	8	0	74	480.561	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	7.84	-54.53	1	8	1	75	481.569	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	8.41	-60.7	1	8	1	75	481.569	7	↓ MOL2 SDF SMILES Flexibase

41669716

Analogs

13723410
12442661
13720965

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)	4.11	6.39	-11.59	0	6	0	55	485.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.24	-57.31	1	6	1	56	486.386	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	8.66	-50.54	1	6	1	56	486.386	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 565674
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 = 565674 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=565674&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": "565674"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results