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

37080139

Analogs

42781926
42781927
3888918
3888919

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)	2.42	6.74	-33.2	2	3	1	26	233.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.57	-5.11	1	3	0	24	232.327	4	↓ MOL2 SDF SMILES Flexibase

37080140

Analogs

42781926
42781927
3888918
3888919

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)	2.42	6.84	-33.54	2	3	1	26	233.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.71	-4.18	1	3	0	24	232.327	4	↓ MOL2 SDF SMILES Flexibase

37081269

Analogs

42781926
42781927
3888918
3888919

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)	2.05	6.02	-34.62	2	3	1	26	219.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	3.75	-5.49	1	3	0	24	218.3	3	↓ MOL2 SDF SMILES Flexibase

37081270

Analogs

42781926
42781927
3888918
3888919

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)	2.05	6.09	-33.94	2	3	1	26	219.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	3.78	-5.49	1	3	0	24	218.3	3	↓ MOL2 SDF SMILES Flexibase

37097459

Analogs

42781926
42781927

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)	2.93	7.45	-33.79	2	3	1	26	247.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	5.32	-4.96	1	3	0	24	246.354	5	↓ MOL2 SDF SMILES Flexibase

37097460

Analogs

42781926
42781927
3888918
3888919

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)	2.93	7.54	-34.03	2	3	1	26	247.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	5.46	-4	1	3	0	24	246.354	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 138078
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 = 138078 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=138078&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": "138078"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results