ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

49793226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-2-[6-benzylsulfanyl-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-dio (2S,3R,4S,5R)-2-[6-benzylsulfany…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S29A1-1-E	Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S29A1_HUMAN	Q99808	Equilibrative Nucleoside Transporter 1, Human	9.5	0.39	Binding ≤ 1μM
S29A1_HUMAN	Q99808	Equilibrative Nucleoside Transporter 1, Human	9.5	0.39	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)	1.60	3.01	-20.57	4	9	0	126	417.491	7	↓ MOL2 SDF SMILES Flexibase

36332169

Analogs

40874042

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-[(3-chlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4- (2S,3R,4S,5S)-2-[6-[(3-chlorophe…

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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)	1.70	2.99	-15.94	3	8	0	114	408.867	5	↓ MOL2 SDF SMILES Flexibase

36332172

Analogs

40874042

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-[(3-chlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4- (2R,3R,4S,5S)-2-[6-[(3-chlorophe…

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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)	1.70	2.44	-16.75	3	8	0	114	408.867	5	↓ MOL2 SDF SMILES Flexibase

36332175

Analogs

38432500

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylsulfanyl]purin-9-yl]tetrahydrofuran-3,4-di (2S,3S,4R,5S)-2-(hydroxymethyl)-…

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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)	2.13	3.58	-15.37	3	8	0	114	500.318	5	↓ MOL2 SDF SMILES Flexibase

36332177

Analogs

38432500

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylsulfanyl]purin-9-yl]tetrahydrofuran-3,4-di (2S,3S,4R,5R)-2-(hydroxymethyl)-…

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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)	2.13	3.03	-16.09	3	8	0	114	500.318	5	↓ MOL2 SDF SMILES Flexibase

36332180

Analogs

40900224

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-[(2-bromophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-d (2S,3R,4S,5S)-2-[6-[(2-bromophen…

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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)	1.81	3	-16.7	3	8	0	114	453.318	5	↓ MOL2 SDF SMILES Flexibase

36332183

Analogs

40900224

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-[(2-bromophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-d (2R,3R,4S,5S)-2-[6-[(2-bromophen…

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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)	1.81	2.45	-17.31	3	8	0	114	453.318	5	↓ MOL2 SDF SMILES Flexibase

36332186

Analogs

40914126

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[6-[(2-iodophenyl)methylsulfanyl]purin-9-yl]tetrahydrofuran-3,4-di (2S,3S,4R,5S)-2-(hydroxymethyl)-…

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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)	2.08	3.44	-16.42	3	8	0	114	500.318	5	↓ MOL2 SDF SMILES Flexibase

36332189

Analogs

40914126

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-iodophenyl)methylsulfanyl]purin-9-yl]tetrahydrofuran-3,4-di (2S,3S,4R,5R)-2-(hydroxymethyl)-…

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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)	2.08	2.89	-17.07	3	8	0	114	500.318	5	↓ MOL2 SDF SMILES Flexibase

36332192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4- (2S,3R,4S,5S)-2-[6-[(4-fluorophe…

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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	2.55	-16.07	3	8	0	114	392.412	5	↓ MOL2 SDF SMILES Flexibase

36332194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4- (2R,3R,4S,5S)-2-[6-[(4-fluorophe…

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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	2	-16.82	3	8	0	114	392.412	5	↓ MOL2 SDF SMILES Flexibase

36332197

Analogs

40873812

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-[(3-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4- (2S,3R,4S,5S)-2-[6-[(3-fluorophe…

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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)	1.19	2.55	-16.48	3	8	0	114	392.412	5	↓ MOL2 SDF SMILES Flexibase

36332199

Analogs

40873812

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-[(3-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4- (2R,3R,4S,5S)-2-[6-[(3-fluorophe…

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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)	1.19	2	-17.4	3	8	0	114	392.412	5	↓ MOL2 SDF SMILES Flexibase

36332201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-[(4-chlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4- (2S,3R,4S,5S)-2-[6-[(4-chlorophe…

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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)	1.73	3	-15.63	3	8	0	114	408.867	5	↓ MOL2 SDF SMILES Flexibase

36332204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-[(4-chlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4- (2R,3R,4S,5S)-2-[6-[(4-chlorophe…

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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)	1.73	2.45	-16.31	3	8	0	114	408.867	5	↓ MOL2 SDF SMILES Flexibase

36332207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[6-[(3-iodophenyl)methylsulfanyl]purin-9-yl]tetrahydrofuran-3,4-di (2S,3S,4R,5S)-2-(hydroxymethyl)-…

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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)	2.11	3.57	-15.71	3	8	0	114	500.318	5	↓ MOL2 SDF SMILES Flexibase

36332209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(3-iodophenyl)methylsulfanyl]purin-9-yl]tetrahydrofuran-3,4-di (2S,3S,4R,5R)-2-(hydroxymethyl)-…

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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)	2.11	3.02	-16.54	3	8	0	114	500.318	5	↓ MOL2 SDF SMILES Flexibase

36332212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-[(4-bromophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-d (2S,3R,4S,5S)-2-[6-[(4-bromophen…

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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)	1.86	3.1	-15.53	3	8	0	114	453.318	5	↓ MOL2 SDF SMILES Flexibase

36332215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-[(4-bromophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-d (2R,3R,4S,5S)-2-[6-[(4-bromophen…

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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)	1.86	2.55	-16.32	3	8	0	114	453.318	5	↓ MOL2 SDF SMILES Flexibase

36332218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-[(2-chlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4- (2S,3R,4S,5S)-2-[6-[(2-chlorophe…

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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)	1.68	2.91	-16.84	3	8	0	114	408.867	5	↓ MOL2 SDF SMILES Flexibase

36332220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-[(2-chlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4- (2R,3R,4S,5S)-2-[6-[(2-chlorophe…

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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)	1.68	2.36	-17.41	3	8	0	114	408.867	5	↓ MOL2 SDF SMILES Flexibase

36332223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4- (2S,3R,4S,5S)-2-[6-[(2-fluorophe…

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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)	1.16	2.51	-17.61	3	8	0	114	392.412	5	↓ MOL2 SDF SMILES Flexibase

36332226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-[(2-fluorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4- (2R,3R,4S,5S)-2-[6-[(2-fluorophe…

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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)	1.16	1.96	-18.2	3	8	0	114	392.412	5	↓ MOL2 SDF SMILES Flexibase

36332229

Analogs

40900227

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-[(3-bromophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-d (2S,3R,4S,5S)-2-[6-[(3-bromophen…

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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)	1.83	3.09	-15.87	3	8	0	114	453.318	5	↓ MOL2 SDF SMILES Flexibase

36332232

Analogs

40900227

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-[(3-bromophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-d (2R,3R,4S,5S)-2-[6-[(3-bromophen…

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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)	1.83	2.54	-16.75	3	8	0	114	453.318	5	↓ MOL2 SDF SMILES Flexibase

36332256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-benzylsulfanyl-8-(butylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-dio (2S,3R,4S,5S)-2-[6-benzylsulfany…

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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)	2.66	4.92	-20.29	4	9	0	126	445.545	9	↓ MOL2 SDF SMILES Flexibase

36332258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-benzylsulfanyl-8-(butylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-dio (2R,3R,4S,5S)-2-[6-benzylsulfany…

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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)	2.66	4.68	-16.42	4	9	0	126	445.545	9	↓ MOL2 SDF SMILES Flexibase

36332272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-di (2S,3R,4S,5S)-2-[6-benzylsulfany…

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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)	3.17	5.71	-20.45	4	9	0	126	459.572	10	↓ MOL2 SDF SMILES Flexibase

36332274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-di (2R,3R,4S,5S)-2-[6-benzylsulfany…

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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)	3.17	5.46	-16.42	4	9	0	126	459.572	10	↓ MOL2 SDF SMILES Flexibase

36332292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-benzylsulfanyl-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-dio (2S,3R,4S,5S)-2-[6-benzylsulfany…

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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)	1.60	3.4	-20.72	4	9	0	126	417.491	7	↓ MOL2 SDF SMILES Flexibase

36332294

Analogs

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Popular Name: (2R,3R,4S,5S)-2-[6-benzylsulfanyl-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-dio (2R,3R,4S,5S)-2-[6-benzylsulfany…

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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)	1.60	3.15	-16.77	4	9	0	126	417.491	7	↓ MOL2 SDF SMILES Flexibase

36332297

Analogs

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Popular Name: (2S,3R,4S,5S)-2-[6-benzylsulfanyl-8-(propylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-di (2S,3R,4S,5S)-2-[6-benzylsulfany…

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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)	2.10	4.15	-20.53	4	9	0	126	431.518	8	↓ MOL2 SDF SMILES Flexibase

36332299

Analogs

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Popular Name: (2R,3R,4S,5S)-2-[6-benzylsulfanyl-8-(propylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-di (2R,3R,4S,5S)-2-[6-benzylsulfany…

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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)	2.10	3.91	-16.55	4	9	0	126	431.518	8	↓ MOL2 SDF SMILES Flexibase

36332301

Analogs

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Popular Name: (2S,3R,4S,5S)-2-[6-benzylsulfanyl-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-di (2S,3R,4S,5S)-2-[6-benzylsulfany…

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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)	1.23	2.77	-17.5	4	9	0	126	403.464	6	↓ MOL2 SDF SMILES Flexibase

36332303

Analogs

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Popular Name: (2R,3R,4S,5S)-2-[6-benzylsulfanyl-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-di (2R,3R,4S,5S)-2-[6-benzylsulfany…

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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)	1.23	2.53	-19.27	4	9	0	126	403.464	6	↓ MOL2 SDF SMILES Flexibase

36332306

Analogs

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Popular Name: (2S,3R,4S,5S)-2-[6-benzylsulfanyl-8-(hexylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-dio (2S,3R,4S,5S)-2-[6-benzylsulfany…

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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)	3.67	6.49	-20.32	4	9	0	126	473.599	11	↓ MOL2 SDF SMILES Flexibase

36332308

Analogs

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Popular Name: (2R,3R,4S,5S)-2-[6-benzylsulfanyl-8-(hexylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-dio (2R,3R,4S,5S)-2-[6-benzylsulfany…

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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)	3.67	6.24	-16.37	4	9	0	126	473.599	11	↓ MOL2 SDF SMILES Flexibase

36332310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-benzylsulfanyl-8-[[(2R)-2-methylbutyl]amino]purin-9-yl]-5-(hydroxymethyl)tetrahyd (2S,3R,4S,5S)-2-[6-benzylsulfany…

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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)	2.85	5.5	-19.99	4	9	0	126	459.572	9	↓ MOL2 SDF SMILES Flexibase

36332312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-benzylsulfanyl-8-[[(2S)-2-methylbutyl]amino]purin-9-yl]-5-(hydroxymethyl)tetrahyd (2S,3R,4S,5S)-2-[6-benzylsulfany…

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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)	2.85	5.51	-19.95	4	9	0	126	459.572	9	↓ MOL2 SDF SMILES Flexibase

36332314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-benzylsulfanyl-8-[[(2R)-2-methylbutyl]amino]purin-9-yl]-5-(hydroxymethyl)tetrahyd (2R,3R,4S,5S)-2-[6-benzylsulfany…

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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)	2.85	5.26	-16.09	4	9	0	126	459.572	9	↓ MOL2 SDF SMILES Flexibase

36332316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-benzylsulfanyl-8-[[(2S)-2-methylbutyl]amino]purin-9-yl]-5-(hydroxymethyl)tetrahyd (2R,3R,4S,5S)-2-[6-benzylsulfany…

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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)	2.85	5.27	-16.13	4	9	0	126	459.572	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4886
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 = 4886 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=4886&filter.purchasability=annotated

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<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', {
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