ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

71534877

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)	1.67	4.19	-33.42	4	3	1	53	231.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	3.66	-4.52	3	3	0	48	230.311	2	↓ MOL2 SDF SMILES Flexibase

71534878

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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)	1.67	3.68	-36.87	4	3	1	53	231.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	2.45	-4.89	3	3	0	48	230.311	2	↓ MOL2 SDF SMILES Flexibase

71534879

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)	1.67	3.56	-38.96	4	3	1	53	231.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	2.47	-6.03	3	3	0	48	230.311	2	↓ MOL2 SDF SMILES Flexibase

71534880

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)	1.67	4.37	-33.75	4	3	1	53	231.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	2.99	-5.68	3	3	0	48	230.311	2	↓ MOL2 SDF SMILES Flexibase

41229081

Analogs

41229083
41229085
41229087

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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)	1.45	3.41	-39.24	4	3	1	53	217.292	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	2.22	-4.48	3	3	0	48	216.284	2	↓ MOL2 SDF SMILES Flexibase

41229083

Analogs

41229085
41229087
41229081

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)	1.45	3.18	-38.54	4	3	1	53	217.292	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	1.99	-5.76	3	3	0	48	216.284	2	↓ MOL2 SDF SMILES Flexibase

41229085

Analogs

41229087
41229081
41229083

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)	1.45	3.29	-38.69	4	3	1	53	217.292	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	1.86	-6.12	3	3	0	48	216.284	2	↓ MOL2 SDF SMILES Flexibase

41229087

Analogs

41229081
41229083
41229085

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)	1.45	3.55	-39.35	4	3	1	53	217.292	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	2.19	-6.09	3	3	0	48	216.284	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28745
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 = 28745 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28745&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": "28745"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results