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

41201042

Analogs

41201045

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)	3.48	9.26	-35.67	2	2	1	29	285.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	8.33	-5.09	1	2	0	25	284.428	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	9.71	-98.84	3	2	2	31	286.444	5	↓ MOL2 SDF SMILES Flexibase

41201045

Analogs

41201042

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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)	3.48	9.51	-30.96	2	2	1	29	285.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	8.44	-4.37	1	2	0	25	284.428	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	9.88	-97.18	3	2	2	31	286.444	5	↓ MOL2 SDF SMILES Flexibase

41201304

Analogs

41201307
41201310
41201313
41197828
41197830

Draw Identity 99% 90% 80% 70%

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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)	4.28	9.73	-34.28	2	2	1	29	299.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	8.68	-5	1	2	0	25	298.455	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	10.1	-96.14	3	2	2	31	300.471	5	↓ MOL2 SDF SMILES Flexibase

41201307

Analogs

41201310
41201313
41197828
41197830
41197832

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)	4.28	9.79	-33.8	2	2	1	29	299.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	8.83	-6.18	1	2	0	25	298.455	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	9.99	-92.03	3	2	2	31	300.471	5	↓ MOL2 SDF SMILES Flexibase

41201310

Analogs

41201313
41197828
41197830
41197832
41197834

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)	4.28	9.86	-35.45	2	2	1	29	299.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	8.7	-7.12	1	2	0	25	298.455	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	10.25	-96.25	3	2	2	31	300.471	5	↓ MOL2 SDF SMILES Flexibase

41201313

Analogs

41197828
41197830
41197832
41197834

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)	4.28	9.74	-29.87	2	2	1	29	299.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	8.88	-4.47	1	2	0	25	298.455	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	10.15	-94.59	3	2	2	31	300.471	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 521770
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 = 521770 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=521770&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": "521770"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results