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

14242736

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)	1.30	7.95	-48.31	2	8	1	79	391.587	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	5.64	-17.44	1	8	0	77	390.579	7	↓ MOL2 SDF SMILES Flexibase

49320219

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Popular Name: methyl methyl

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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)	0.01	6.85	-17.39	0	7	0	56	299.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.01	9.07	-48.19	1	7	1	57	300.408	4	↓ MOL2 SDF SMILES Flexibase

49320223

Analogs

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Popular Name: methyl methyl

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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)	-0.73	5.77	-17.38	0	7	0	56	271.346	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.73	8.15	-47.77	1	7	1	57	272.354	3	↓ MOL2 SDF SMILES Flexibase

49516108

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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)	1.64	8.68	-39.45	2	5	1	41	298.48	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	6.72	-10.21	1	5	0	40	297.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	8.97	-37.44	2	5	1	41	298.48	6	↓ MOL2 SDF SMILES Flexibase

49516120

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)	-0.11	3.2	-18.84	1	7	0	74	319.456	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.11	5.42	-49.95	2	7	1	75	320.464	5	↓ MOL2 SDF SMILES Flexibase

49516191

Analogs

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Popular Name: methyl methyl

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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)	0.37	5.41	-15.5	1	7	0	66	299.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	7.62	-47.84	2	7	1	68	300.408	5	↓ MOL2 SDF SMILES Flexibase

49516196

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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)	0.95	8.51	-39.88	2	5	1	41	294.448	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	8.52	-44.05	2	5	1	41	294.448	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	6.25	-11.63	1	5	0	40	293.44	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 164395
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 = 164395 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=164395&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": "164395"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results