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

69683916

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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)	1.18	3.19	-43.24	3	3	1	42	198.315	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	1.9	-4.77	2	3	0	37	197.307	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	3.58	-89.55	4	3	2	43	199.323	2	↓ MOL2 SDF SMILES Flexibase

69683917

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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)	1.18	3.29	-44.95	3	3	1	42	198.315	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	2.03	-4.24	2	3	0	37	197.307	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	3.7	-90.18	4	3	2	43	199.323	2	↓ MOL2 SDF SMILES Flexibase

69684028

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)	1.97	4.49	-44.82	3	3	1	42	226.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.18	-4.22	2	3	0	37	225.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	4.88	-88.97	4	3	2	43	227.377	3	↓ MOL2 SDF SMILES Flexibase

69684030

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)	1.97	4.6	-46.4	3	3	1	42	226.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.33	-4.34	2	3	0	37	225.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	5	-89.6	4	3	2	43	227.377	3	↓ MOL2 SDF SMILES Flexibase

69684043

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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)	1.40	3.7	-45.18	3	3	1	42	212.342	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	2.39	-4.46	2	3	0	37	211.334	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	4.14	-88.57	4	3	2	43	213.35	2	↓ MOL2 SDF SMILES Flexibase

69684046

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)	1.40	3.8	-46.81	3	3	1	42	212.342	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	2.53	-4.65	2	3	0	37	211.334	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	4.26	-89.21	4	3	2	43	213.35	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 395233
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 = 395233 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=395233&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": "395233"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results