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

71790423

Zinc Item 71790423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1$l^{4}-thiolan-1-one 3-amino-1$l^{4}-thiolan-1-one

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)	-1.70	-1.45	-58.88	3	2	1	45	120.197	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.70	-1.77	-10.01	2	2	0	43	119.189	0	↓ MOL2 SDF SMILES Flexibase

71790424

Zinc Item 71790424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1$l^{4}-thiolan-1-one 3-amino-1$l^{4}-thiolan-1-one

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)	-1.70	-1.45	-55.41	3	2	1	45	120.197	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.70	-1.75	-12.29	2	2	0	43	119.189	0	↓ MOL2 SDF SMILES Flexibase

71790425

Zinc Item 71790425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1$l^{4}-thiolan-1-one 3-amino-1$l^{4}-thiolan-1-one

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)	-1.70	-1.46	-53.37	3	2	1	45	120.197	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.70	-1.76	-11.22	2	2	0	43	119.189	0	↓ MOL2 SDF SMILES Flexibase

71790426

Zinc Item 71790426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1$l^{4}-thiolan-1-one 3-amino-1$l^{4}-thiolan-1-one

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)	-1.70	-1.46	-56.44	3	2	1	45	120.197	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.70	-1.76	-10.94	2	2	0	43	119.189	0	↓ MOL2 SDF SMILES Flexibase

13797198

Zinc Item 13797198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-1-oxo-thiolan-2-yl]methyl [(1S,2R,3S,5R)-5-(6-aminopurin-9…

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)	-2.55	-0.83	-131.55	3	11	-2	179	361.276	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.55	-0.57	-134.07	4	11	-1	181	362.284	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.55	-4.94	-131.17	4	11	-1	181	362.284	4	↓ MOL2 SDF SMILES Flexibase

13797201

Zinc Item 13797201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-1-oxo-thiolan-2-yl]methyl [(1R,2R,3S,5R)-5-(6-aminopurin-9…

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)	-2.55	0.33	-155.14	3	11	-2	179	361.276	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.55	-3.79	-154.67	4	11	-1	181	362.284	4	↓ MOL2 SDF SMILES Flexibase

40767244

Zinc Item 40767244

Analogs

40767247
40587755

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7JHP9-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.52	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7JHP9_MACMU	Q7JHP9	Transporter, Macmu	17	0.52	Binding ≤ 1μM
Q7JHP9_MACMU	Q7JHP9	Transporter, Macmu	17	0.52	Binding ≤ 10μM

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)	2.89	7.16	-19.2	0	3	0	43	330.808	3	↓ MOL2 SDF SMILES Flexibase

40767247

Zinc Item 40767247

Analogs

40767244

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7JHP9-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.52	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7JHP9_MACMU	Q7JHP9	Transporter, Macmu	17	0.52	Binding ≤ 1μM
Q7JHP9_MACMU	Q7JHP9	Transporter, Macmu	17	0.52	Binding ≤ 10μM

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)	2.89	8.01	-16.66	0	3	0	43	330.808	3	↓ MOL2 SDF SMILES Flexibase

40767501

Zinc Item 40767501

Analogs

40767504
40587721

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7JHP9-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7JHP9_MACMU	Q7JHP9	Transporter, Macmu	7.8	0.54	Binding ≤ 1μM
Q7JHP9_MACMU	Q7JHP9	Transporter, Macmu	7.8	0.54	Binding ≤ 10μM

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)	3.40	7.57	-17.96	0	3	0	43	347.263	3	↓ MOL2 SDF SMILES Flexibase

40767504

Zinc Item 40767504

Analogs

40767501

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7JHP9-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7JHP9_MACMU	Q7JHP9	Transporter, Macmu	7.8	0.54	Binding ≤ 1μM
Q7JHP9_MACMU	Q7JHP9	Transporter, Macmu	7.8	0.54	Binding ≤ 10μM

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)	3.40	8.4	-15.75	0	3	0	43	347.263	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 76005
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 = 76005 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=76005&filter.purchasability=annotated

Embed Link to Results

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<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "76005"        

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