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

36162593

Analogs

36162598

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)	-0.39	0.67	-50.99	2	5	1	71	247.34	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.39	-0.61	-14.61	1	5	0	66	246.332	1	↓ MOL2 SDF SMILES Flexibase

36162598

Analogs

36162593

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)	-0.39	0.73	-51.22	2	5	1	71	247.34	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.39	-0.5	-15.19	1	5	0	66	246.332	1	↓ MOL2 SDF SMILES Flexibase

36163033

Analogs

36163037
36163041
36163045

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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)	-0.06	1.4	-49.45	2	5	1	71	261.367	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	0.24	-15.08	1	5	0	66	260.359	1	↓ MOL2 SDF SMILES Flexibase

36163037

Analogs

36163041
36163045
36163033

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)	-0.06	1.01	-52.16	2	5	1	71	261.367	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-0.15	-15.04	1	5	0	66	260.359	1	↓ MOL2 SDF SMILES Flexibase

36163041

Analogs

36163045
36163033
36163037

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)	-0.06	0.89	-51.57	2	5	1	71	261.367	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-0.23	-14.09	1	5	0	66	260.359	1	↓ MOL2 SDF SMILES Flexibase

36163045

Analogs

36163033
36163037
36163041

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)	-0.06	1.35	-49.3	2	5	1	71	261.367	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	0.14	-14.52	1	5	0	66	260.359	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 79913
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 = 79913 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=79913&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": "79913"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results