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

52538429

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)	3.36	7.74	-39.48	1	5	-1	74	357.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	9.38	-11.26	2	5	0	67	358.444	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	8.49	-46.33	1	5	-1	68	357.436	5	↓ MOL2 SDF SMILES Flexibase

52538430

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)	3.36	7.77	-39.45	1	5	-1	74	357.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	9.4	-11.33	2	5	0	67	358.444	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	8.53	-46.52	1	5	-1	68	357.436	5	↓ MOL2 SDF SMILES Flexibase

52538503

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)	3.75	8.68	-35.88	1	5	-1	74	389.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	10.29	-11.1	2	5	0	67	390.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	9.41	-43.56	1	5	-1	68	389.453	5	↓ MOL2 SDF SMILES Flexibase

52538504

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)	3.75	8.68	-35.91	1	5	-1	74	389.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	9.45	-43.9	1	5	-1	68	389.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	10.33	-11.05	2	5	0	67	390.461	5	↓ MOL2 SDF SMILES Flexibase

52538542

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)	3.53	7.81	-35.18	1	5	-1	74	375.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	9.45	-11.06	2	5	0	67	376.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.57	-42.51	1	5	-1	68	375.426	5	↓ MOL2 SDF SMILES Flexibase

52538543

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)	3.53	7.83	-35.13	1	5	-1	74	375.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	9.47	-11.12	2	5	0	67	376.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.6	-42.94	1	5	-1	68	375.426	5	↓ MOL2 SDF SMILES Flexibase

52538584

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)	4.03	9.3	-40.65	1	5	-1	74	385.49	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	10.9	-11.34	2	5	0	67	386.498	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	10.02	-47.16	1	5	-1	68	385.49	5	↓ MOL2 SDF SMILES Flexibase

52538585

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)	4.03	9.28	-40.94	1	5	-1	74	385.49	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	10.89	-11.17	2	5	0	67	386.498	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	10	-47.39	1	5	-1	68	385.49	5	↓ MOL2 SDF SMILES Flexibase

52538634

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)	3.48	7.78	-41.15	1	5	-1	74	375.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	9.49	-12.83	2	5	0	67	376.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	8.59	-50.34	1	5	-1	68	375.426	5	↓ MOL2 SDF SMILES Flexibase

52538635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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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)	3.48	7.78	-41.37	1	5	-1	74	375.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	8.62	-49.06	1	5	-1	68	375.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	9.53	-12.85	2	5	0	67	376.434	5	↓ MOL2 SDF SMILES Flexibase

52538654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.70	8.6	-42.2	1	5	-1	74	389.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	10.34	-12.87	2	5	0	67	390.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	9.42	-51.47	1	5	-1	68	389.453	5	↓ MOL2 SDF SMILES Flexibase

52538655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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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)	3.70	8.59	-42.23	1	5	-1	74	389.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	10.37	-12.92	2	5	0	67	390.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	9.46	-50.1	1	5	-1	68	389.453	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 253019
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 = 253019 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=253019&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": "253019"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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