ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SL-573 SL-573

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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)	3.83	-0.55	-15.47	0	4	0	44	306.365	4	↓ MOL2 SDF SMILES Flexibase

44018407

Analogs

43967710
43990388

Draw Identity 99% 90% 80% 70%

Popular Name: 6-heptyl-3-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-ol 6-heptyl-3-(2-hydroxyethoxymethy…

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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)	2.88	4.03	-26.43	2	6	0	80	307.394	10	↓ MOL2 SDF SMILES Flexibase

44018485

Analogs

44264742
43481798
43481801

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-hydroxyethoxymethyl)-6-oct-1-ynyl-furo[2,3-d]pyrimidin-2-one 3-(2-hydroxyethoxymethyl)-6-oct-…

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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)	3.01	2.97	-29.42	1	6	0	77	318.373	8	↓ MOL2 SDF SMILES Flexibase

44018565

Analogs

43491057
43491194

Draw Identity 99% 90% 80% 70%

Popular Name: 6-dec-1-ynyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]furo[2,3-d]pyrimid 6-dec-1-ynyl-3-[(2R,3S,4S,5R)-3,…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50527-1-O	Human Herpesvirus 3 (cluster #1 Of 3), Other	Other	3700	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50527	Z50527	Human Herpesvirus 3	3700	0.26	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)	3.61	0.89	-28.19	3	8	0	118	404.463	8	↓ MOL2 SDF SMILES Flexibase

27316518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(E)-2-bromovinyl]-4-(difluoromethoxy)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrof 5-[(E)-2-bromovinyl]-4-(difluoro…

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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)	0.39	-4.37	-29.03	3	8	0	114	399.144	5	↓ MOL2 SDF SMILES Flexibase

27316529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(E)-2-bromovinyl]-4-(difluoromethoxy)-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrof 5-[(E)-2-bromovinyl]-4-(difluoro…

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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)	0.39	-6.78	-22.93	3	8	0	114	399.144	5	↓ MOL2 SDF SMILES Flexibase

28257283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-amino-2-oxo-pyrimidin-1-yl)but-2-ynoxymethylphosphonic 4-(4-amino-2-oxo-pyrimidin-1-yl)…

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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)	-1.46	-1.35	-67.09	3	8	-1	131	272.177	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.46	-0.19	-146.15	2	8	-2	133	271.169	4	↓ MOL2 SDF SMILES Flexibase

28257485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-amino-2-oxo-pyrimidin-1-yl)methyl]prop-2-enoxymethylphosphonic 2-[(4-amino-2-oxo-pyrimidin-1-yl…

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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)	-1.48	-1.39	-72.34	3	8	-1	131	274.193	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.48	-0.24	-163.5	2	8	-2	133	273.185	6	↓ MOL2 SDF SMILES Flexibase

32070444

Analogs

32096705
32097217

Draw Identity 99% 90% 80% 70%

Popular Name: (2,6-dichlorophenyl)methyl-dimethyl-(3-pyridyl)BLAHone (2,6-dichlorophenyl)methyl-dimet…

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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)	5.14	12.49	-13.93	0	6	0	65	456.358	3	↓ MOL2 SDF SMILES Flexibase

32070820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-dimethyl-phenyl-BLAHone ethyl-dimethyl-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)	3.82	10.88	-15.34	0	5	0	52	324.409	2	↓ MOL2 SDF SMILES Flexibase

32070887

Analogs

32096524

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)-phenyl-BLAHone ethyl-methyl-(2-oxo-2-pyrrolidin…

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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)	3.58	12.8	-23.5	0	7	0	73	421.526	4	↓ MOL2 SDF SMILES Flexibase

32071140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chlorophenyl)methyl-ethyl-methyl-(3-pyridyl)BLAHone (2-chlorophenyl)methyl-ethyl-met…

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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)	4.98	13.28	-16.92	0	6	0	65	435.94	4	↓ MOL2 SDF SMILES Flexibase

32071466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-dimethyl-phenacyl-BLAHone benzyl-dimethyl-phenacyl-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)	4.45	14.73	-20.89	0	6	0	69	428.517	5	↓ MOL2 SDF SMILES Flexibase

32955410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methylpropyl]-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzamide N-[(1R)-1-methylpropyl]-2-[[2-(2…

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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)	0.56	5.07	-24.75	2	7	0	93	328.372	6	↓ MOL2 SDF SMILES Flexibase

32955411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methylpropyl]-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzamide N-[(1S)-1-methylpropyl]-2-[[2-(2…

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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)	0.56	5.07	-24.69	2	7	0	93	328.372	6	↓ MOL2 SDF SMILES Flexibase

32955969

Analogs

34674741
36884246

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-(2-oxopyrimidin-1-yl)acetamide N-(cyclopropylmethyl)-2-(2-oxopy…

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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)	-0.62	2.4	-25.97	1	5	0	64	207.233	4	↓ MOL2 SDF SMILES Flexibase

33816496

Analogs

43470123
43470272
43470287
43989825
43990559

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-hydroxyethoxymethyl)-6-phenyl-furo[2,3-d]pyrimidin-2-one 3-(2-hydroxyethoxymethyl)-6-phen…

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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)	1.53	0.53	-30.57	1	6	0	77	286.287	5	↓ MOL2 SDF SMILES Flexibase

34753107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-chlorophenyl)methyl]-3-ethyl-8-isopropyl-6-thioxo-7H-purin-2-one 1-[(4-chlorophenyl)methyl]-3-eth…

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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)	3.91	10.81	-33.27	0	5	-1	53	361.878	4	↓ MOL2 SDF SMILES Flexibase

34753108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-bis[(4-chlorophenyl)methyl]-8-isopropyl-6-thioxo-7H-purin-2-one 1,3-bis[(4-chlorophenyl)methyl]-…

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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)	5.81	14.32	-31.88	0	5	-1	53	458.394	5	↓ MOL2 SDF SMILES Flexibase

34753110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-cyclopropyl-1-ethyl-3-[(2R)-2-methylbutyl]-6-thioxo-7H-purin-2-one 8-cyclopropyl-1-ethyl-3-[(2R)-2-…

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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)	2.57	9.42	-36.4	0	5	-1	53	305.427	5	↓ MOL2 SDF SMILES Flexibase

34753111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-cyclopropyl-1-ethyl-3-[(2S)-2-methylbutyl]-6-thioxo-7H-purin-2-one 8-cyclopropyl-1-ethyl-3-[(2S)-2-…

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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)	2.57	9.42	-36.08	0	5	-1	53	305.427	5	↓ MOL2 SDF SMILES Flexibase

35635592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2'-Chloro-2'-deoxycytidine 2'-Chloro-2'-deoxycytidine

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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)	-1.65	-4.42	-18.91	4	7	0	111	261.665	2	↓ MOL2 SDF SMILES Flexibase

52918771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2-aminophenyl)ethyl]-4,6-dimethyl-pyrimidin-2-one 1-[2-(2-aminophenyl)ethyl]-4,6-d…

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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)	1.62	4.95	-19.2	2	4	0	61	243.31	3	↓ MOL2 SDF SMILES Flexibase

52918772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2-aminophenyl)ethyl]pyrimidin-2-one 1-[2-(2-aminophenyl)ethyl]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)	0.64	3.82	-16.65	2	4	0	61	215.256	3	↓ MOL2 SDF SMILES Flexibase

52924987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide 2-(4,6-dimethyl-2-oxo-1H-pyrimid…

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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	-3	-25.79	3	7	0	104	269.301	7	↓ MOL2 SDF SMILES Flexibase

53298188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-[(2R,3S,4R,5R)-3,4-bis(ethylsulfanyl)-5-[(4-phenyltriazol-1-yl)methyl]tetrahydrofuran-2-yl 4-amino-1-[(2R,3S,4R,5R)-3,4-bis…

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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)	2.02	8.64	-27.55	2	8	0	101	458.613	8	↓ MOL2 SDF SMILES Flexibase

53299290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dimethyl-1-(3-oxo-3-piperazin-1-yl-propyl)pyrimidin-2-one 4,6-dimethyl-1-(3-oxo-3-piperazi…

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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)	-0.70	3	-60.64	2	6	1	72	265.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.70	1.71	-21.08	1	6	0	67	264.329	3	↓ MOL2 SDF SMILES Flexibase

17142918

Analogs

26384544
26384548
26389005
33817731
608376

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-5-iodo-pyrimidin- 1-[(2R,3S,4R,5S)-3-fluoro-4-hydr…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	5000	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50587	Z50587	Homo Sapiens	5000	0.41	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)	-0.62	-4.48	-19.09	4	7	0	111	371.106	2	↓ MOL2 SDF SMILES Flexibase

17142919

Analogs

26384544
26384548
26389005
33817731
608376

Draw Identity 99% 90% 80% 70%

Popular Name: FIAC FIAC

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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)	-0.62	-4.03	-24.49	4	7	0	111	371.106	2	↓ MOL2 SDF SMILES Flexibase

17142939

Analogs

26173880
26173884
16942629

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,4S,5R)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-pyrimidin-2-one 1-[(2R,4S,5R)-4-azido-5-(hydroxy…

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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)	-0.64	-4.64	-20.19	3	9	0	140	252.234	3	↓ MOL2 SDF SMILES Flexibase

17142941

Analogs

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Popular Name: 1-[(2R,3S,4R,5S)-3-bromo-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-pyrimidin-2-one 1-[(2R,3S,4R,5S)-3-bromo-4-hydro…

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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)	-1.52	-5.05	-22.29	4	7	0	111	306.116	2	↓ MOL2 SDF SMILES Flexibase

17142942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-pyrimidin-2-one 1-[(2R,3S,4R,5R)-3-bromo-4-hydro…

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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)	-1.52	-4.79	-22.74	4	7	0	111	306.116	2	↓ MOL2 SDF SMILES Flexibase

17142943

Analogs

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Popular Name: 1-[(2R,3S,4R,5S)-3-chloro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-5-iodo-pyrimidin- 1-[(2R,3S,4R,5S)-3-chloro-4-hydr…

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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)	-0.32	-3.97	-17.83	4	7	0	111	387.561	2	↓ MOL2 SDF SMILES Flexibase

17142944

Analogs

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Popular Name: 1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-5-iodo-pyrimidin- 1-[(2R,3S,4R,5R)-3-chloro-4-hydr…

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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)	-0.32	-3.7	-18	4	7	0	111	387.561	2	↓ MOL2 SDF SMILES Flexibase

17142945

Analogs

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Popular Name: 1-[(2R,3S,4R,5S)-3-chloro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-5-methyl-pyrimidi 1-[(2R,3S,4R,5S)-3-chloro-4-hydr…

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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)	-0.95	-5.01	-21.83	4	7	0	111	275.692	2	↓ MOL2 SDF SMILES Flexibase

17142946

Analogs

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Popular Name: 1-[(2S,3S,4R,5S)-3-chloro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-5-methyl-pyrimidi 1-[(2S,3S,4R,5S)-3-chloro-4-hydr…

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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)	-0.95	-4.44	-21.73	4	7	0	111	275.692	2	↓ MOL2 SDF SMILES Flexibase

17143036

Analogs

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Popular Name: 4-amino-1-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-2(1H)-pyrimidinone 4-amino-1-[[2-hydroxy-1-(hydroxy…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50518-3-O	Human Herpesvirus 4 (cluster #3 Of 5), Other	Other	50	0.68	Functional ≤ 10μM
Z50529-1-O	Cytomegalovirus (cluster #1 Of 2), Other	Other	1900	0.53	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50529	Z50529	Cytomegalovirus	1900	0.53	Functional ≤ 10μM
Z50518	Z50518	Human Herpesvirus 4	50	0.68	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)	-2.08	-4.04	-31.92	4	7	0	111	215.209	5	↓ MOL2 SDF SMILES Flexibase

53312857

Analogs

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Popular Name: 4-amino-1-[(2S,3R,4R,5S)-4-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimid 4-amino-1-[(2S,3R,4R,5S)-4-(azid…

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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)	-2.12	-11.41	-19.26	5	11	0	181	298.259	4	↓ MOL2 SDF SMILES Flexibase

53312860

Analogs

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Popular Name: 4-amino-1-[(2R,3R,4R,5S)-4-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimid 4-amino-1-[(2R,3R,4R,5S)-4-(azid…

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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)	-2.12	-12.16	-20.57	5	11	0	181	298.259	4	↓ MOL2 SDF SMILES Flexibase

53312863

Analogs

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Popular Name: 4-amino-1-[(2S,3S,4R,5S)-4-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimid 4-amino-1-[(2S,3S,4R,5S)-4-(azid…

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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)	-2.12	-11.16	-27.01	5	11	0	181	298.259	4	↓ MOL2 SDF SMILES Flexibase

53312864

Analogs

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Popular Name: 4-amino-1-[(2R,3S,4R,5S)-4-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimid 4-amino-1-[(2R,3S,4R,5S)-4-(azid…

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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)	-2.12	-10.97	-21.7	5	11	0	181	298.259	4	↓ MOL2 SDF SMILES Flexibase

53313985

Analogs

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Popular Name: 4-amino-1-[(2R,3S,4R,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidi 4-amino-1-[(2R,3S,4R,5R)-5-ethyn…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	2	0.64	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	0.46	0.69	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)	-1.73	-3.68	-26.99	4	7	0	111	269.232	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.73	-3.13	-61.52	3	7	-1	113	268.224	2	↓ MOL2 SDF SMILES Flexibase

11804344

Analogs

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Popular Name: 4-amino-5-(3,4-dimethoxyphenyl)pyrimidin-2-ol 4-amino-5-(3,4-dimethoxyphenyl)p…

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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)	0.85	0.91	-18.64	3	6	0	90	247.254	3	↓ MOL2 SDF SMILES Flexibase

19431629

Analogs

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Popular Name: 3-[(4,6-dimethyl-2-oxo-pyrimidin-1-yl)methyl]benzonitrile 3-[(4,6-dimethyl-2-oxo-pyrimidin…

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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)	1.71	6.34	-25.08	0	4	0	59	239.278	2	↓ MOL2 SDF SMILES Flexibase

19431817

Analogs

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Popular Name: 3-(4,6-dimethyl-2-oxo-pyrimidin-1-yl)propanethioamide 3-(4,6-dimethyl-2-oxo-pyrimidin-…

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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)	-0.43	2.19	-23.41	2	4	0	61	211.29	3	↓ MOL2 SDF SMILES Flexibase

19432545

Analogs

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Popular Name: 2-[(4,6-dimethyl-2-oxo-pyrimidin-1-yl)methyl]benzenecarbothioamide 2-[(4,6-dimethyl-2-oxo-pyrimidin…

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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	4.9	-28.71	2	4	0	61	273.361	3	↓ MOL2 SDF SMILES Flexibase

19432791

Analogs

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Popular Name: 3-[(4,6-dimethyl-2-oxo-pyrimidin-1-yl)methyl]benzoic 3-[(4,6-dimethyl-2-oxo-pyrimidin…

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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)	1.87	5.57	-81.91	0	5	-1	75	257.269	3	↓ MOL2 SDF SMILES Flexibase

19435430

Analogs

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Popular Name: 3-[(2-oxopyrimidin-1-yl)methyl]benzoic 3-[(2-oxopyrimidin-1-yl)methyl]b…

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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)	0.88	4.73	-81.73	0	5	-1	75	229.215	3	↓ MOL2 SDF SMILES Flexibase

19438027

Analogs

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Popular Name: 4-[(4,6-dimethyl-2-oxo-pyrimidin-1-yl)methyl]-3-fluoro-benzonitrile 4-[(4,6-dimethyl-2-oxo-pyrimidin…

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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	6.39	-25.26	0	4	0	59	257.268	2	↓ MOL2 SDF SMILES Flexibase

19439156

Analogs

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Popular Name: 3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzonitrile 3-fluoro-4-[(2-oxopyrimidin-1-yl…

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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)	0.84	5.52	-26.42	0	4	0	59	229.214	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 130
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 = 130 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=130&filter.purchasability=annotated

Embed Link to Results

<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', {
        "ring.id": "130"        

    });
</script>

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