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

52827851

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)	-1.01	-0.19	-21.34	2	9	0	113	340.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.01	2.01	-73.05	3	9	1	114	341.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	-0.62	-58.92	2	9	0	117	340.409	4	↓ MOL2 SDF SMILES Flexibase

52827852

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)	-1.01	-0.24	-20.54	2	9	0	113	340.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.01	1.96	-67.17	3	9	1	114	341.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	-0.83	-57.03	2	9	0	117	340.409	4	↓ MOL2 SDF SMILES Flexibase

52828179

Analogs

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Popular Name: ethyl ethyl

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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)	1.87	2.57	-17.67	2	9	0	105	334.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	4.74	-65.1	3	9	1	106	335.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	2.13	-51.4	2	9	0	109	334.38	5	↓ MOL2 SDF SMILES Flexibase

52828180

Analogs

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Popular Name: ethyl ethyl

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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)	1.87	2.57	-17.69	2	9	0	105	334.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	4.74	-65.11	3	9	1	106	335.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	1.98	-53.43	2	9	0	109	334.38	5	↓ MOL2 SDF SMILES Flexibase

54417596

Analogs

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Popular Name: ethyl ethyl

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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)	0.45	5.38	-16.03	1	8	0	93	319.365	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	7.6	-63.87	2	8	1	94	320.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.99	-52.68	1	8	0	97	319.365	5	↓ MOL2 SDF SMILES Flexibase

54417620

Analogs

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Popular Name: ethyl ethyl

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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)	0.45	5.37	-13.24	1	8	0	93	319.365	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	7.54	-57.11	2	8	1	94	320.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.94	-45.06	1	8	0	97	319.365	5	↓ MOL2 SDF SMILES Flexibase

54417623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	0.45	5.37	-13.25	1	8	0	93	319.365	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	7.54	-57.14	2	8	1	94	320.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.77	-45.75	1	8	0	97	319.365	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25117
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 = 25117 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25117&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": "25117"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results