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

36754805

Analogs

395791

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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)	-1.88	-1.69	-47.52	4	6	1	80	227.288	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.88	-2.01	-8.99	3	6	0	79	226.28	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.88	0.5	-101.28	5	6	2	81	228.296	2	↓ MOL2 SDF SMILES Flexibase

57921554

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	-0.44	1.97	-39.8	4	10	1	121	398.484	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.44	-0.21	-17.29	3	10	0	120	397.476	8	↓ MOL2 SDF SMILES Flexibase

57921561

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	-0.44	1.97	-39.83	4	10	1	121	398.484	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.44	-0.21	-17.3	3	10	0	120	397.476	8	↓ MOL2 SDF SMILES Flexibase

70188322

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)	-1.11	1.87	-89.84	5	6	2	81	256.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.11	-0.31	-49.39	4	6	1	80	255.342	4	↓ MOL2 SDF SMILES Flexibase

70189811

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)	-0.13	3.75	-86.91	4	6	2	70	270.377	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.13	1.58	-45.3	3	6	1	69	269.369	5	↓ MOL2 SDF SMILES Flexibase

70193779

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)	-0.19	2.13	-40.72	3	6	1	69	269.369	5	↓ MOL2 SDF SMILES Flexibase

70193782

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)	-0.19	1.54	-43.81	3	6	1	69	269.369	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26425
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 = 26425 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26425&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": "26425"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results