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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

39892713

Zinc Item 39892713

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: 8-quinolyl 8-quinolyl

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)	4.10	11.41	-16.73	0	4	0	52	331.371	4	↓ MOL2 SDF SMILES Flexibase

39892714

Zinc Item 39892714

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methyl-8-quinolyl) (2-methyl-8-quinolyl)

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)	4.15	12.01	-17	0	4	0	52	345.398	4	↓ MOL2 SDF SMILES Flexibase

39892715

Zinc Item 39892715

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: (5,7-dibromo-8-quinolyl) (5,7-dibromo-8-quinolyl)

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)	5.90	12.53	-13.99	0	4	0	52	489.163	4	↓ MOL2 SDF SMILES Flexibase

39892860

Zinc Item 39892860

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: 8-quinolyl 8-quinolyl

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)	4.33	11.39	-15.88	0	4	0	52	351.789	4	↓ MOL2 SDF SMILES Flexibase

39892861

Zinc Item 39892861

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methyl-8-quinolyl) (2-methyl-8-quinolyl)

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)	4.38	12.01	-15.83	0	4	0	52	365.816	4	↓ MOL2 SDF SMILES Flexibase

39892864

Zinc Item 39892864

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: (5,7-dibromo-8-quinolyl) (5,7-dibromo-8-quinolyl)

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)	6.13	12.52	-13.35	0	4	0	52	509.581	4	↓ MOL2 SDF SMILES Flexibase

39893025

Zinc Item 39893025

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: 8-quinolyl 8-quinolyl

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)	4.70	11.75	-15.99	0	4	0	52	365.816	4	↓ MOL2 SDF SMILES Flexibase

39893026

Zinc Item 39893026

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methyl-8-quinolyl) (2-methyl-8-quinolyl)

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)	4.75	12.35	-15.9	0	4	0	52	379.843	4	↓ MOL2 SDF SMILES Flexibase

39893083

Zinc Item 39893083

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methyl-8-quinolyl) (2-methyl-8-quinolyl)

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)	3.77	11.58	-17.3	0	4	0	52	331.371	4	↓ MOL2 SDF SMILES Flexibase

39893085

Zinc Item 39893085

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: (5,7-dibromo-8-quinolyl) (5,7-dibromo-8-quinolyl)

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)	5.52	12.1	-13.96	0	4	0	52	475.136	4	↓ MOL2 SDF SMILES Flexibase

39893193

Zinc Item 39893193

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: 8-quinolyl 8-quinolyl

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)	3.72	10.98	-17.08	0	4	0	52	317.344	4	↓ MOL2 SDF SMILES Flexibase

39893194

Zinc Item 39893194

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methyl-8-quinolyl) (2-methyl-8-quinolyl)

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)	3.77	11.59	-17.32	0	4	0	52	331.371	4	↓ MOL2 SDF SMILES Flexibase

39893197

Zinc Item 39893197

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: (5,7-dibromo-8-quinolyl) (5,7-dibromo-8-quinolyl)

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)	5.52	12.11	-13.97	0	4	0	52	475.136	4	↓ MOL2 SDF SMILES Flexibase

39893300

Zinc Item 39893300

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: 8-quinolyl 8-quinolyl

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)	4.18	11.73	-16.7	0	4	0	52	331.371	5	↓ MOL2 SDF SMILES Flexibase

39893301

Zinc Item 39893301

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methyl-8-quinolyl) (2-methyl-8-quinolyl)

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)	4.24	12.35	-17.01	0	4	0	52	345.398	5	↓ MOL2 SDF SMILES Flexibase

39893304

Zinc Item 39893304

Analogs

27587410

Draw Identity 99% 90% 80% 70%

Popular Name: (5,7-dibromo-8-quinolyl) (5,7-dibromo-8-quinolyl)

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)	5.99	12.87	-13.68	0	4	0	52	489.163	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2884
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 = 2884 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2884&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": "2884"        

    });
</script>