ZINC 12

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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

3594473

Zinc Item 3594473

Analogs

26494192
26494200
26494204

Draw Identity 99% 90% 80% 70%

Popular Name: N-(phosphonatomethyl)carbamic-acid-[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]me N-(phosphonatomethyl)carbamic-ac…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	5000	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	5000	0.32	Functional ≤ 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)	-1.86	-1.51	-163.64	3	11	-2	172	364.276	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.86	-2.62	-71.88	4	11	-1	169	365.284	6	↓ MOL2 SDF SMILES Flexibase

3594475

Zinc Item 3594475

Analogs

26490460
26490466
26490471

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]butylammonium 4-[[(2S,5R)-5-(4-amino-2-keto-py…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80295-2-O	MT4 (Lymphocytes) (cluster #2 Of 8), Other	Other	800	0.37	Functional ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	1000	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	1000	0.37	Functional ≤ 10μM
Z80295	Z80295	MT4 (Lymphocytes)	800	0.37	Functional ≤ 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)	-1.27	-6.57	-66.57	5	9	1	133	345.401	9	↓ MOL2 SDF SMILES Flexibase

3594477

Zinc Item 3594477

Analogs

26490864
26490873
26490878

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]propylammonium 3-[[(2S,5R)-5-(4-amino-2-keto-py…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80295-2-O	MT4 (Lymphocytes) (cluster #2 Of 8), Other	Other	300	0.42	Functional ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	500	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	500	0.40	Functional ≤ 10μM
Z80295	Z80295	MT4 (Lymphocytes)	300	0.42	Functional ≤ 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)	-1.54	1.3	-67.43	5	9	1	133	331.374	8	↓ MOL2 SDF SMILES Flexibase

3594478

Zinc Item 3594478

Analogs

26498918
26498924
26498928

Draw Identity 99% 90% 80% 70%

Popular Name: N-propylcarbamic-acid-[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl-ester N-propylcarbamic-acid-[(2S,5R)-5…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	5000	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	5000	0.35	Functional ≤ 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)	0.28	1.01	-27.85	3	8	0	108	314.367	6	↓ MOL2 SDF SMILES Flexibase

3594480

Zinc Item 3594480

Analogs

26490734
26490739
26493941
26493945

Draw Identity 99% 90% 80% 70%

Popular Name: N-butylcarbamic-acid-[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl-ester N-butylcarbamic-acid-[(2S,5R)-5-…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	1000	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	1000	0.38	Functional ≤ 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)	0.84	1.77	-26.73	3	8	0	108	328.394	7	↓ MOL2 SDF SMILES Flexibase

3594482

Zinc Item 3594482

Analogs

26493223
26493229
26493233

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-hydroxybutyl)carbamic-acid-[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methy N-(4-hydroxybutyl)carbamic-acid-…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	5000	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	5000	0.32	Functional ≤ 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)	-0.69	-1.6	-30.15	4	9	0	129	344.393	8	↓ MOL2 SDF SMILES Flexibase

3594484

Zinc Item 3594484

Analogs

26499620
26499625
26499628

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-hydroxypropyl)carbamic-acid-[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]meth N-(3-hydroxypropyl)carbamic-acid…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	1000	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	1000	0.38	Functional ≤ 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)	-0.96	-2.38	-29.75	4	9	0	129	330.366	7	↓ MOL2 SDF SMILES Flexibase

3594485

Zinc Item 3594485

Analogs

26490734
26490739
26493941
26493945

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonylamino]butylammonium 4-[[(2S,5R)-5-(4-amino-2-keto-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	1000	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	1000	0.37	Functional ≤ 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)	-1.25	-10.14	-63.18	6	9	1	136	344.417	8	↓ MOL2 SDF SMILES Flexibase

3594487

Zinc Item 3594487

Analogs

26495367
26495372
26495376

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonylamino]propylammoniu 3-[[(2S,5R)-5-(4-amino-2-keto-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	1000	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	1000	0.38	Functional ≤ 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)	-1.52	-1.67	-66.02	6	9	1	136	330.39	7	↓ MOL2 SDF SMILES Flexibase

40447565

Zinc Item 40447565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-ethoxycarbonyl-phosphinic [(2R,5S)-5-(4-amino-2-oxo-pyrimi…

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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)	-1.21	1.28	-50.62	2	10	-1	146	364.296	7	↓ MOL2 SDF SMILES Flexibase

40447567

Zinc Item 40447567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-ethoxycarbonyl-phosphinic [(2S,5S)-5-(4-amino-2-oxo-pyrimi…

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)	-1.21	1.31	-53.79	2	10	-1	146	364.296	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 245765
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 = 245765 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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Embed Link to Results

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