ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36096785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6R)-4-hydroxy-6-(4-hydroxy-3-nitro-phenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5- [(4R,5R,6R)-4-hydroxy-6-(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)	3.16	3.51	-28.75	4	8	0	127	447.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	5.01	-91.11	2	8	-2	133	445.4	5	↓ MOL2 SDF SMILES Flexibase

36096789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6R)-4-hydroxy-6-(4-hydroxy-3-nitro-phenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5- [(4R,5S,6R)-4-hydroxy-6-(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)	3.16	3.21	-18.35	4	8	0	127	447.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.72	-91.21	2	8	-2	133	445.4	5	↓ MOL2 SDF SMILES Flexibase

36096792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6S)-4-hydroxy-6-(4-hydroxy-3-nitro-phenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5- [(4R,5R,6S)-4-hydroxy-6-(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)	3.16	3.3	-18.59	4	8	0	127	447.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.79	-96.29	2	8	-2	133	445.4	5	↓ MOL2 SDF SMILES Flexibase

36096794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6S)-4-hydroxy-6-(4-hydroxy-3-nitro-phenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5- [(4R,5S,6S)-4-hydroxy-6-(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)	3.16	3.57	-17.61	4	8	0	127	447.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	5.07	-84.55	2	8	-2	133	445.4	5	↓ MOL2 SDF SMILES Flexibase

11816343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-1-piperidyl]-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrim [4-[(2-chlorophenyl)methyl]-4-(h…

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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)	2.36	-6.02	-21.53	3	5	0	65	395.956	4	↓ MOL2 SDF SMILES Flexibase

11839701

Analogs

11839703

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2 N-[[(2S)-7-(1,3-benzothiazol-2-y…

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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)	5.70	-7.4	-28.3	3	6	0	75	466.632	5	↓ MOL2 SDF SMILES Flexibase

11839703

Analogs

11839701

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2 N-[[(2R)-7-(1,3-benzothiazol-2-y…

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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)	5.70	-7.3	-26.71	3	6	0	75	466.632	5	↓ MOL2 SDF SMILES Flexibase

11840891

Analogs

11840892

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[2-methyl-5-(m-tolyl)pyrimidin-4-yl]-1-piperidyl]-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimi [(3R)-3-[2-methyl-5-(m-tolyl)pyr…

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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	-4.92	-23.12	2	6	0	70	423.586	3	↓ MOL2 SDF SMILES Flexibase

11840892

Analogs

11840891

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[2-methyl-5-(m-tolyl)pyrimidin-4-yl]-1-piperidyl]-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimi [(3S)-3-[2-methyl-5-(m-tolyl)pyr…

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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	-4.81	-24.95	2	6	0	70	423.586	3	↓ MOL2 SDF SMILES Flexibase

11976516

Analogs

11976523

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-5-fluoro-7-(2-pyridyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-thioxo-hexa N-[[(2S)-5-fluoro-7-(2-pyridyl)-…

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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)	3.72	-5.68	-25.94	3	6	0	75	414.506	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	-5.37	-51.7	4	6	1	77	415.514	5	↓ MOL2 SDF SMILES Flexibase

11976523

Analogs

11976516

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-5-fluoro-7-(2-pyridyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-thioxo-hexa N-[[(2R)-5-fluoro-7-(2-pyridyl)-…

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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)	3.72	-5.68	-24.65	3	6	0	75	414.506	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	-5.37	-55.04	4	6	1	77	415.514	5	↓ MOL2 SDF SMILES Flexibase

11976529

Analogs

11976534

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-thiox N-[[(2S)-7-(3,6-dimethylpyrazin-…

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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)	3.36	-7.42	-27.8	3	7	0	88	425.558	5	↓ MOL2 SDF SMILES Flexibase

11976534

Analogs

11976529

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-thiox N-[[(2R)-7-(3,6-dimethylpyrazin-…

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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)	3.36	-7.41	-26.29	3	7	0	88	425.558	5	↓ MOL2 SDF SMILES Flexibase

11978655

Analogs

11978662

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6 N-[[(2R)-7-chloro-5-(2-methylsul…

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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)	4.80	-7.85	-25.86	3	7	0	88	478.043	6	↓ MOL2 SDF SMILES Flexibase

11978662

Analogs

11978655

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6 N-[[(2S)-7-chloro-5-(2-methylsul…

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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)	4.80	-7.86	-27.1	3	7	0	88	478.043	6	↓ MOL2 SDF SMILES Flexibase

11980297

Analogs

11980303

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidine-4-car (5S)-3-[2-(4-methoxyphenyl)ethyl…

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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	-6.06	-26.45	3	9	0	103	487.626	6	↓ MOL2 SDF SMILES Flexibase

11980303

Analogs

11980297

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidine-4-car (5R)-3-[2-(4-methoxyphenyl)ethyl…

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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	-6.27	-27.33	3	9	0	103	487.626	6	↓ MOL2 SDF SMILES Flexibase

11983308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-methyl-7-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidine-4-carbonyl]-6,8-dihydro-5H-2,7-naphthy N-[[3-methyl-7-[(4S,6R)-6-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)	1.53	-7.69	-29.97	3	7	0	86	483.663	6	↓ MOL2 SDF SMILES Flexibase

11990793

Analogs

943914
8763649

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4R,5S,6S)-4-hydroxy-6-(3-pheno…

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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)	5.22	-3.96	-19.05	3	5	0	71	478.517	6	↓ MOL2 SDF SMILES Flexibase

11990796

Analogs

28467134
28467138
28467141
1314439

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6R)-4-hydroxy-6-phenyl-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl)metha [(4R,5S,6R)-4-hydroxy-6-phenyl-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)	3.49	-4.76	-10.35	3	4	0	61	386.42	4	↓ MOL2 SDF SMILES Flexibase

11990797

Analogs

1314440
943923

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thi [(4S,5S,6R)-6-(4-chlorophenyl)-4…

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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)	4.17	-4.52	-14.24	3	4	0	61	420.865	4	↓ MOL2 SDF SMILES Flexibase

11990798

Analogs

943924
8763670

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6S)-6-(2-chlorophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thi [(4R,5S,6S)-6-(2-chlorophenyl)-4…

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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)	4.12	-4.32	-12.71	3	4	0	61	420.865	4	↓ MOL2 SDF SMILES Flexibase

11990803

Analogs

11990804
11990805
57531389
57531390
57531391

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-( [(4S,5R,6R)-6-(3,4-dimethoxyphen…

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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)	3.13	-4.29	-18.04	3	6	0	80	446.472	6	↓ MOL2 SDF SMILES Flexibase

11990804

Analogs

11990805
57531389
57531390
57531391
1314441

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-( [(4R,5R,6R)-6-(3,4-dimethoxyphen…

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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)	3.13	-4.34	-16.73	3	6	0	80	446.472	6	↓ MOL2 SDF SMILES Flexibase

11990805

Analogs

57531389
57531390
57531391
1314441
11990803

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6S)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-( [(4R,5R,6S)-6-(3,4-dimethoxyphen…

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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)	3.13	-4.07	-16.98	3	6	0	80	446.472	6	↓ MOL2 SDF SMILES Flexibase

11990808

Analogs

11990809
4387912
4387913

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4S,5R,6R)-4-hydroxy-6-(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)	3.01	-6.58	-16.33	4	5	0	82	402.419	4	↓ MOL2 SDF SMILES Flexibase

11990809

Analogs

4387912
4387913

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4S,5R,6S)-4-hydroxy-6-(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)	3.01	-6.73	-12.02	4	5	0	82	402.419	4	↓ MOL2 SDF SMILES Flexibase

11990810

Analogs

11990811
57531393
57531395
57531397
943940

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6R)-6-(4-dimethylaminophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl] [(4R,5R,6R)-6-(4-dimethylaminoph…

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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)	3.59	-4.63	-14.91	3	5	0	65	429.489	5	↓ MOL2 SDF SMILES Flexibase

11990811

Analogs

57531393
57531395
57531397
11990810
943940

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6S)-6-(4-dimethylaminophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl] [(4R,5R,6S)-6-(4-dimethylaminoph…

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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)	3.59	-4.44	-14.33	3	5	0	65	429.489	5	↓ MOL2 SDF SMILES Flexibase

11990813

Analogs

11990814
4387915
4387916

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6R)-4-hydroxy-6-(3-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4R,5R,6R)-4-hydroxy-6-(3-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)	2.98	-6.65	-14.8	4	5	0	82	402.419	4	↓ MOL2 SDF SMILES Flexibase

11990814

Analogs

4387915
4387916

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4R,5R,6S)-4-hydroxy-6-(3-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)	2.98	-6.37	-14.64	4	5	0	82	402.419	4	↓ MOL2 SDF SMILES Flexibase

11990816

Analogs

11990817
4372003

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5S,6R)-4-hydroxy-6-(4-pyridyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl) [(4S,5S,6R)-4-hydroxy-6-(4-pyrid…

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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)	2.20	-5.14	-15.15	3	5	0	74	387.408	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	-5.03	-52.38	4	5	1	75	388.416	4	↓ MOL2 SDF SMILES Flexibase

11990817

Analogs

4372003

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5S,6S)-4-hydroxy-6-(4-pyridyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl) [(4S,5S,6S)-4-hydroxy-6-(4-pyrid…

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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)	2.20	-5.49	-15.73	3	5	0	74	387.408	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	-5.38	-50.37	4	5	1	75	388.416	4	↓ MOL2 SDF SMILES Flexibase

11990818

Analogs

1314444
4387919

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thi [(4S,5S,6R)-6-(4-fluorophenyl)-4…

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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)	3.65	-3.63	-14.91	3	4	0	61	404.41	4	↓ MOL2 SDF SMILES Flexibase

11990819

Analogs

11990820
11990821
34911080
1314445
945423

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5S,6R)-4-hydroxy-2-thioxo-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]hexahydropyrimidin-5 [(4S,5S,6R)-4-hydroxy-2-thioxo-4…

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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)	4.34	-2.47	-12.72	3	4	0	61	454.417	5	↓ MOL2 SDF SMILES Flexibase

11990820

Analogs

11990821
34911080
1314445
11990819

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5S,6S)-4-hydroxy-2-thioxo-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]hexahydropyrimidin-5 [(4S,5S,6S)-4-hydroxy-2-thioxo-4…

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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)	4.34	-2.65	-11.62	3	4	0	61	454.417	5	↓ MOL2 SDF SMILES Flexibase

11990821

Analogs

34911080
1314445
11990819

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6S)-4-hydroxy-2-thioxo-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]hexahydropyrimidin-5 [(4R,5S,6S)-4-hydroxy-2-thioxo-4…

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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)	4.34	-2.31	-12.74	3	4	0	61	454.417	5	↓ MOL2 SDF SMILES Flexibase

11990822

Analogs

1314446
4387922

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6R)-4-hydroxy-6-(2-thienyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl) [(4R,5S,6R)-4-hydroxy-6-(2-thien…

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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)	3.39	-4.81	-11.25	3	4	0	61	392.449	4	↓ MOL2 SDF SMILES Flexibase

12028834

Analogs

12028840

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-thioxo-hexahydr N-[[(2S)-5-(2-acetylphenyl)-2,3-…

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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)	4.62	-5.36	-26.82	3	6	0	79	437.565	6	↓ MOL2 SDF SMILES Flexibase

12028840

Analogs

12028834

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-thioxo-hexahydr N-[[(2R)-5-(2-acetylphenyl)-2,3-…

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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)	4.62	-5.35	-26.48	3	6	0	79	437.565	6	↓ MOL2 SDF SMILES Flexibase

12029589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6R)-6-methyl-N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]oxazol-4-yl]methyl]-2 (4S,6R)-6-methyl-N-[[5-methyl-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)	2.90	-8.92	-29.34	4	8	0	108	483.619	6	↓ MOL2 SDF SMILES Flexibase

12034426

Analogs

12034429

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-t N-[[(2R)-7-chloro-5-(2,5-dimetho…

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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)	5.42	-5.81	-24.47	3	7	0	81	490.025	7	↓ MOL2 SDF SMILES Flexibase

12034429

Analogs

12034426

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-t N-[[(2S)-7-chloro-5-(2,5-dimetho…

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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)	5.42	-5.82	-26.32	3	7	0	81	490.025	7	↓ MOL2 SDF SMILES Flexibase

12035167

Analogs

12035171

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-5-fluoro-7-(4-fluoro-3-methyl-phenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methy N-[[(2S)-5-fluoro-7-(4-fluoro-3-…

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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)	5.40	-4.05	-24.65	3	5	0	62	445.535	5	↓ MOL2 SDF SMILES Flexibase

12035171

Analogs

12035167

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-5-fluoro-7-(4-fluoro-3-methyl-phenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methy N-[[(2R)-5-fluoro-7-(4-fluoro-3-…

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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)	5.40	-3.99	-22	3	5	0	62	445.535	5	↓ MOL2 SDF SMILES Flexibase

12042247

Analogs

12042250

Draw Identity 99% 90% 80% 70%

Popular Name: 2-dimethylamino-N-methyl-N-[(1R)-1-[1-[2-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidin-4-yl]acetyl]- 2-dimethylamino-N-methyl-N-[(1R)…

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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)	3.53	-1.77	-64.5	3	7	1	69	474.695	8	↓ MOL2 SDF SMILES Flexibase

12042250

Analogs

12042247

Draw Identity 99% 90% 80% 70%

Popular Name: 2-dimethylamino-N-methyl-N-[(1S)-1-[1-[2-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidin-4-yl]acetyl]- 2-dimethylamino-N-methyl-N-[(1S)…

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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)	3.53	-1.83	-58.76	3	7	1	69	474.695	8	↓ MOL2 SDF SMILES Flexibase

12218598

Analogs

12218599

Draw Identity 99% 90% 80% 70%

Popular Name: N,2-dimethyl-N-[(1R)-1-[1-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidine-4-carbonyl]-4-piperidyl]-2- N,2-dimethyl-N-[(1R)-1-[1-[(4S,6…

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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)	2.41	-2.85	-33.35	2	7	0	78	482.65	6	↓ MOL2 SDF SMILES Flexibase

12218599

Analogs

12218598

Draw Identity 99% 90% 80% 70%

Popular Name: N,2-dimethyl-N-[(1S)-1-[1-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidine-4-carbonyl]-4-piperidyl]-2- N,2-dimethyl-N-[(1S)-1-[1-[(4S,6…

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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)	2.41	-1.75	-31.79	2	7	0	78	482.65	6	↓ MOL2 SDF SMILES Flexibase

12218688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6R)-N-[[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl]-6-methyl-2-thioxo-hexahydropyrimidi (4S,6R)-N-[[6-chloro-4-(cyclopen…

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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)	2.98	-8.87	-20	4	7	0	91	432.981	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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