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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

20129971

Zinc Item 20129971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.17	12.12	-36.46	2	8	0	118	517.607	11	↓ MOL2 SDF SMILES Flexibase

20129973

Zinc Item 20129973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.17	12.66	-43.25	2	8	0	118	517.607	11	↓ MOL2 SDF SMILES Flexibase

20130045

Zinc Item 20130045

Analogs

39326982
39326983

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	5.64	13.66	-31.43	2	7	0	100	503.624	11	↓ MOL2 SDF SMILES Flexibase

20130047

Zinc Item 20130047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	5.64	13.13	-25.96	2	7	0	100	503.624	11	↓ MOL2 SDF SMILES Flexibase

20130279

Zinc Item 20130279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	6.02	13.96	-25.87	2	7	0	100	517.651	11	↓ MOL2 SDF SMILES Flexibase

20130282

Zinc Item 20130282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	6.02	13.98	-26.13	2	7	0	100	517.651	11	↓ MOL2 SDF SMILES Flexibase

20130335

Zinc Item 20130335

Analogs

39326986
39326987
39326988
39326989

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.93	11.3	-29.56	3	8	0	121	519.623	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.93	12.1	-75.4	2	8	-1	124	518.615	10	↓ MOL2 SDF SMILES Flexibase

20130338

Zinc Item 20130338

Analogs

39326984
39326985

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.93	11.3	-29.6	3	8	0	121	519.623	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.93	12.1	-76.06	2	8	-1	124	518.615	10	↓ MOL2 SDF SMILES Flexibase

20130415

Zinc Item 20130415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	5.84	14.04	-26.42	2	6	0	91	494.016	9	↓ MOL2 SDF SMILES Flexibase

20130419

Zinc Item 20130419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	5.84	14.17	-29.21	2	6	0	91	494.016	9	↓ MOL2 SDF SMILES Flexibase

20130547

Zinc Item 20130547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.16	13.64	-27.77	2	7	0	100	503.624	10	↓ MOL2 SDF SMILES Flexibase

20130550

Zinc Item 20130550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.16	13.64	-27.9	2	7	0	100	503.624	10	↓ MOL2 SDF SMILES Flexibase

1782886

Zinc Item 1782886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-5-cyano-6-[[2-keto-2-(m-anisidino)ethyl]thio]-2-methyl-1,4-dihydropyridine-3 (4R)-4-(4-chlorophenyl)-5-cyano-…

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)	4.62	11.09	-25.87	2	8	0	110	528.03	11	↓ MOL2 SDF SMILES Flexibase

1785606

Zinc Item 1785606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-chlorophenyl)-5-cyano-6-[[2-keto-2-(m-anisidino)ethyl]thio]-2-methyl-1,4-dihydropyridine-3 (4R)-4-(2-chlorophenyl)-5-cyano-…

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	-27.51	2	8	0	110	528.03	11	↓ MOL2 SDF SMILES Flexibase

1785607

Zinc Item 1785607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-chlorophenyl)-5-cyano-6-[[2-keto-2-(m-anisidino)ethyl]thio]-2-methyl-1,4-dihydropyridine-3 (4S)-4-(2-chlorophenyl)-5-cyano-…

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	11.01	-27.17	2	8	0	110	528.03	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26047
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 = 26047 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26047&filter.purchasability=annotated

Embed Link to Results

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