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

59817717

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.56	7.32	-62.71	7	12	1	186	603.652	14	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	6.83	-23.04	6	12	0	184	602.644	14	↓ MOL2 SDF SMILES Flexibase

59817720

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.56	7.34	-64.71	7	12	1	186	603.652	14	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	6.95	-23.17	6	12	0	184	602.644	14	↓ MOL2 SDF SMILES Flexibase

59817723

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.56	7.35	-65.11	7	12	1	186	603.652	14	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	6.93	-23.48	6	12	0	184	602.644	14	↓ MOL2 SDF SMILES Flexibase

59817728

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.56	7.36	-62.77	7	12	1	186	603.652	14	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	7	-23.63	6	12	0	184	602.644	14	↓ MOL2 SDF SMILES Flexibase

59817895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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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)	-0.64	3.81	-69.6	10	13	1	215	603.656	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.64	3.52	-28.82	9	13	0	213	602.648	13	↓ MOL2 SDF SMILES Flexibase

59817899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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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)	-0.64	3.47	-65.62	10	13	1	215	603.656	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.64	3.37	-28.82	9	13	0	213	602.648	13	↓ MOL2 SDF SMILES Flexibase

59817901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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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)	-0.64	3.48	-67.65	10	13	1	215	603.656	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.64	3.58	-29.57	9	13	0	213	602.648	13	↓ MOL2 SDF SMILES Flexibase

59817906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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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)	-0.64	3.77	-68.81	10	13	1	215	603.656	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.64	3.55	-29.4	9	13	0	213	602.648	13	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 196135
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 = 196135 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=196135&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": "196135"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results