ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52538439

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)	3.05	7.23	-38.49	1	5	-1	74	357.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	9.25	-10.84	2	5	0	67	358.444	5	↓ MOL2 SDF SMILES Flexibase

52538440

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)	3.05	7.22	-38.51	1	5	-1	74	357.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	9.27	-10.91	2	5	0	67	358.444	5	↓ MOL2 SDF SMILES Flexibase

52538466

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)	3.68	7.43	-38.3	1	5	-1	74	391.881	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	9.86	-11.34	2	5	0	67	392.889	5	↓ MOL2 SDF SMILES Flexibase

52538467

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)	3.68	7.43	-38.59	1	5	-1	74	391.881	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	9.91	-11.38	2	5	0	67	392.889	5	↓ MOL2 SDF SMILES Flexibase

52538558

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)	3.21	7.3	-34.19	1	5	-1	74	375.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	9.32	-10.75	2	5	0	67	376.434	5	↓ MOL2 SDF SMILES Flexibase

52538559

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)	3.21	7.27	-34.17	1	5	-1	74	375.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	9.34	-10.84	2	5	0	67	376.434	5	↓ MOL2 SDF SMILES Flexibase

52538582

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)	3.50	7.9	-38.78	1	5	-1	74	371.463	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	9.96	-10.73	2	5	0	67	372.471	5	↓ MOL2 SDF SMILES Flexibase

52538583

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)	3.50	7.85	-39.25	1	5	-1	74	371.463	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	9.92	-10.61	2	5	0	67	372.471	5	↓ MOL2 SDF SMILES Flexibase

52538652

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)	3.17	7.22	-40.32	1	5	-1	74	375.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	9.37	-12.09	2	5	0	67	376.434	5	↓ MOL2 SDF SMILES Flexibase

52538653

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)	3.17	7.18	-40.56	1	5	-1	74	375.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	9.38	-12.03	2	5	0	67	376.434	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 253026
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 = 253026 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=253026&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": "253026"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results