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

61480312

Analogs

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)	3.28	7.22	-36.82	2	3	1	37	251.394	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	6.1	-8.86	1	3	0	32	250.386	3	↓ MOL2 SDF SMILES Flexibase

61480313

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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)	3.28	7.11	-33.29	2	3	1	37	251.394	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	6.01	-6.69	1	3	0	32	250.386	3	↓ MOL2 SDF SMILES Flexibase

61480317

Analogs

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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)	3.28	7.06	-35.87	2	3	1	37	251.394	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	5.9	-9.35	1	3	0	32	250.386	3	↓ MOL2 SDF SMILES Flexibase

61480320

Analogs

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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)	3.28	7.05	-34.8	2	3	1	37	251.394	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	5.87	-6.58	1	3	0	32	250.386	3	↓ MOL2 SDF SMILES Flexibase

37180803

Analogs

45631023
45631025
45631027
45631029

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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)	3.04	5.12	-36.78	3	3	1	46	237.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	3.91	-8.41	2	3	0	41	236.359	3	↓ MOL2 SDF SMILES Flexibase

37180805

Analogs

45631023
45631025
45631027
45631029

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)	3.04	5.21	-34.23	3	3	1	46	237.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	4.04	-8.3	2	3	0	41	236.359	3	↓ MOL2 SDF SMILES Flexibase

37180807

Analogs

45631023
45631025
45631027
45631029

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)	3.04	5.35	-37.56	3	3	1	46	237.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	4.19	-8.12	2	3	0	41	236.359	3	↓ MOL2 SDF SMILES Flexibase

37180809

Analogs

45631023
45631025
45631027
45631029

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)	3.04	5.14	-36.31	3	3	1	46	237.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	3.98	-8.86	2	3	0	41	236.359	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 219343
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 = 219343 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=219343&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": "219343"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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