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

41533731

Analogs

41533735

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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)	0.97	7.46	-69.14	1	6	0	78	318.373	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	6.53	-48.92	2	6	1	75	319.381	5	↓ MOL2 SDF SMILES Flexibase

41533735

Analogs

41533731

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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)	0.97	7.31	-66.92	1	6	0	78	318.373	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	6.38	-45.71	2	6	1	75	319.381	5	↓ MOL2 SDF SMILES Flexibase

41533739

Analogs

41533743

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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)	1.19	8.16	-66.97	1	6	0	78	332.4	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	7.21	-45.15	2	6	1	75	333.408	5	↓ MOL2 SDF SMILES Flexibase

41533743

Analogs

41533739

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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)	1.19	8.3	-69.78	1	6	0	78	332.4	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	7.35	-49.06	2	6	1	75	333.408	5	↓ MOL2 SDF SMILES Flexibase

41536063

Analogs

41536068
41535354
41535359

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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)	1.72	8.84	-70.61	1	6	0	78	346.427	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	7.43	-41.02	2	6	1	75	347.435	6	↓ MOL2 SDF SMILES Flexibase

41536068

Analogs

41535354
41535359
41536063

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)	1.72	8.13	-47	1	6	0	78	346.427	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	7.76	-45.9	2	6	1	75	347.435	6	↓ MOL2 SDF SMILES Flexibase

41536073

Analogs

41536077
41535364
41535368

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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)	1.94	9.56	-67.49	1	6	0	78	360.454	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	8.62	-45.29	2	6	1	75	361.462	6	↓ MOL2 SDF SMILES Flexibase

41536077

Analogs

41535364
41535368
41536073

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)	1.94	9.31	-70.44	1	6	0	78	360.454	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	8.37	-49.03	2	6	1	75	361.462	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 545238
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 = 545238 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=545238&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": "545238"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results