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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

66124294

Zinc Item 66124294

Analogs

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Popular Name: acetyl-methyl-phenyl-BLAHone acetyl-methyl-phenyl-BLAHone

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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)	2.67	6.79	-13.39	1	4	0	49	284.359	2	↓ MOL2 SDF SMILES Flexibase

66124296

Zinc Item 66124296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetyl-methyl-phenyl-BLAHone acetyl-methyl-phenyl-BLAHone

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)	2.67	6.66	-20.42	1	4	0	49	284.359	2	↓ MOL2 SDF SMILES Flexibase

66124297

Zinc Item 66124297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetyl-methyl-phenyl-BLAHone acetyl-methyl-phenyl-BLAHone

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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)	2.67	6.97	-12.44	1	4	0	49	284.359	2	↓ MOL2 SDF SMILES Flexibase

66124299

Zinc Item 66124299

Analogs

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Popular Name: acetyl-methyl-phenyl-BLAHone acetyl-methyl-phenyl-BLAHone

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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)	2.67	6.93	-18.07	1	4	0	49	284.359	2	↓ MOL2 SDF SMILES Flexibase

66129343

Zinc Item 66129343

Analogs

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Popular Name: acetyl(diphenyl)BLAHone acetyl(diphenyl)BLAHone

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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)	4.02	8.84	-12.49	1	4	0	49	346.43	3	↓ MOL2 SDF SMILES Flexibase

66129344

Zinc Item 66129344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetyl(diphenyl)BLAHone acetyl(diphenyl)BLAHone

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)	4.02	9.55	-14.86	1	4	0	49	346.43	3	↓ MOL2 SDF SMILES Flexibase

66129346

Zinc Item 66129346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetyl(diphenyl)BLAHone acetyl(diphenyl)BLAHone

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)	4.02	9.37	-14.2	1	4	0	49	346.43	3	↓ MOL2 SDF SMILES Flexibase

66129348

Zinc Item 66129348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetyl(diphenyl)BLAHone acetyl(diphenyl)BLAHone

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)	4.02	9.23	-16.78	1	4	0	49	346.43	3	↓ MOL2 SDF SMILES Flexibase

66157464

Zinc Item 66157464

Analogs

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Popular Name: ethyl ethyl

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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)	3.81	8.46	-7.93	1	5	0	59	328.412	4	↓ MOL2 SDF SMILES Flexibase

66157466

Zinc Item 66157466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.81	8.42	-15.39	1	5	0	59	328.412	4	↓ MOL2 SDF SMILES Flexibase

66157468

Zinc Item 66157468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.81	8.89	-9.37	1	5	0	59	328.412	4	↓ MOL2 SDF SMILES Flexibase

66157470

Zinc Item 66157470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.81	7.66	-12.83	1	5	0	59	328.412	4	↓ MOL2 SDF SMILES Flexibase

66167310

Zinc Item 66167310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetyl-methyl-diphenyl-BLAHone acetyl-methyl-diphenyl-BLAHone

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)	4.47	9.11	-8.98	1	4	0	49	360.457	3	↓ MOL2 SDF SMILES Flexibase

66167311

Zinc Item 66167311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetyl-methyl-diphenyl-BLAHone acetyl-methyl-diphenyl-BLAHone

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)	4.47	9.83	-13.91	1	4	0	49	360.457	3	↓ MOL2 SDF SMILES Flexibase

66167312

Zinc Item 66167312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetyl-methyl-diphenyl-BLAHone acetyl-methyl-diphenyl-BLAHone

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)	4.47	9.43	-13.95	1	4	0	49	360.457	3	↓ MOL2 SDF SMILES Flexibase

66167313

Zinc Item 66167313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetyl-methyl-diphenyl-BLAHone acetyl-methyl-diphenyl-BLAHone

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)	4.47	9.63	-15.82	1	4	0	49	360.457	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 472060
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 = 472060 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=472060&filter.purchasability=annotated

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "472060"        

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