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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

19446083

Zinc Item 19446083

Analogs

33575397
33751298
33751299
6592806
6592893

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)	2.54	6.68	-14.19	1	6	0	76	364.829	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.78	-55.94	2	6	1	80	365.837	4	↓ MOL2 SDF SMILES Flexibase

19446085

Zinc Item 19446085

Analogs

33575397

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)	2.54	6.31	-7.63	1	6	0	76	364.829	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.66	-58.05	2	6	1	80	365.837	4	↓ MOL2 SDF SMILES Flexibase

19446087

Zinc Item 19446087

Analogs

33575397

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)	2.54	5.63	-9.6	1	6	0	76	364.829	4	↓ MOL2 SDF SMILES Flexibase

19446089

Zinc Item 19446089

Analogs

33575397
33938626

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)	2.54	6.73	-9.68	1	6	0	76	364.829	4	↓ MOL2 SDF SMILES Flexibase

19446091

Zinc Item 19446091

Analogs

33899958
33899963
33916967
33916968

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)	1.87	5.72	-11.28	1	7	0	85	360.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	6.56	-50.21	2	7	1	90	361.418	5	↓ MOL2 SDF SMILES Flexibase

19446093

Zinc Item 19446093

Analogs

33899958
33899963
33916967
33916968

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)	1.87	5.35	-7.53	1	7	0	85	360.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	6.85	-49.79	2	7	1	90	361.418	5	↓ MOL2 SDF SMILES Flexibase

19446095

Zinc Item 19446095

Analogs

33899958
33899963

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)	1.87	4.48	-10.93	1	7	0	85	360.41	5	↓ MOL2 SDF SMILES Flexibase

19446097

Zinc Item 19446097

Analogs

33899958
33899963
33938624

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)	1.87	6.89	-9.97	1	7	0	85	360.41	5	↓ MOL2 SDF SMILES Flexibase

65491389

Zinc Item 65491389

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)	2.82	7.79	-12.05	1	6	0	76	356.422	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	8.86	-49.55	2	6	1	80	357.43	6	↓ MOL2 SDF SMILES Flexibase

65491654

Zinc Item 65491654

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)	0.21	3.34	-17.88	2	8	0	120	357.366	5	↓ MOL2 SDF SMILES Flexibase

65492469

Zinc Item 65492469

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)	1.65	5.85	-16.06	1	6	0	76	334.347	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	6.65	-55.21	2	6	1	80	335.355	3	↓ MOL2 SDF SMILES Flexibase

65494136

Zinc Item 65494136

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)	1.02	3.68	-19.16	2	7	0	96	364.373	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	4.64	-54.27	3	7	1	101	365.381	5	↓ MOL2 SDF SMILES Flexibase

65526631

Zinc Item 65526631

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)	1.17	4.78	-15.68	1	7	0	85	350.346	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	5.56	-52.31	2	7	1	90	351.354	5	↓ MOL2 SDF SMILES Flexibase

65527074

Zinc Item 65527074

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)	1.26	4.33	-11.22	1	7	0	85	350.346	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	5.55	-48.41	2	7	1	90	351.354	4	↓ MOL2 SDF SMILES Flexibase

65527914

Zinc Item 65527914

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)	2.47	5.46	-13.55	2	7	0	96	378.4	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	5.52	-49.37	3	7	1	101	379.408	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 49413
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 = 49413 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=49413&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": "49413"        

    });
</script>