ZINC 12

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)	0.86	5.06	-10.4	3	7	0	88	346.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	3.38	-51.39	2	7	-1	91	345.404	3	↓ MOL2 SDF SMILES Flexibase

20898924

Analogs

20898922

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Popular Name: 5-[(5R)-5-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-o 5-[(5R)-5-(4-ethoxyphenyl)-4,5-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)	0.86	4.94	-9.5	3	7	0	88	346.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	3.38	-51.4	2	7	-1	91	345.404	3	↓ MOL2 SDF SMILES Flexibase

20898926

Analogs

20898928

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Popular Name: 6-hydroxy-3-methyl-2-thioxo-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-pyrim 6-hydroxy-3-methyl-2-thioxo-5-[(…

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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)	0.06	3.38	-19.54	3	9	0	107	392.437	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	2.33	-54.44	2	9	-1	110	391.429	4	↓ MOL2 SDF SMILES Flexibase

20898928

Analogs

20898926

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Popular Name: 6-hydroxy-3-methyl-2-thioxo-5-[(5R)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-pyrim 6-hydroxy-3-methyl-2-thioxo-5-[(…

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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)	0.06	3.39	-19.77	3	9	0	107	392.437	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	2.34	-55.43	2	9	-1	110	391.429	4	↓ MOL2 SDF SMILES Flexibase

20898930

Analogs

20898932

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Popular Name: 5-[(5S)-5-(4-dimethylaminophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimi 5-[(5S)-5-(4-dimethylaminophenyl…

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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)	0.53	5.12	-8.56	3	7	0	82	345.428	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	3.27	-42.93	2	7	-1	85	344.42	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.53	5.88	-87.45	4	7	0	83	346.436	2	↓ MOL2 SDF SMILES Flexibase

20898932

Analogs

20898930

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Popular Name: 5-[(5R)-5-(4-dimethylaminophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimi 5-[(5R)-5-(4-dimethylaminophenyl…

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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)	0.53	5.21	-9.38	3	7	0	82	345.428	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	3.37	-44.27	2	7	-1	85	344.42	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.53	5.97	-85.29	4	7	0	83	346.436	2	↓ MOL2 SDF SMILES Flexibase

20898934

Analogs

20898936
20898948
20898950

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Popular Name: 6-hydroxy-5-[(5S)-5-(4-hydroxy-3-methoxy-phenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-p 6-hydroxy-5-[(5S)-5-(4-hydroxy-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)	-0.24	1.85	-11.91	4	8	0	108	348.384	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	0.44	-53.58	3	8	-1	111	347.376	2	↓ MOL2 SDF SMILES Flexibase

20898936

Analogs

20898948
20898950
20898934

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Popular Name: 6-hydroxy-5-[(5R)-5-(4-hydroxy-3-methoxy-phenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-p 6-hydroxy-5-[(5R)-5-(4-hydroxy-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)	-0.24	1.93	-12.55	4	8	0	108	348.384	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	0.44	-53.59	3	8	-1	111	347.376	2	↓ MOL2 SDF SMILES Flexibase

20898938

Analogs

20898940

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Popular Name: 6-hydroxy-5-[(5S)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-pyrimidin- 6-hydroxy-5-[(5S)-5-(4-isopropyl…

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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)	1.94	6.77	-8.37	3	6	0	79	344.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.09	-50.2	2	6	-1	82	343.432	2	↓ MOL2 SDF SMILES Flexibase

20898940

Analogs

20898938

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Popular Name: 6-hydroxy-5-[(5R)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-pyrimidin- 6-hydroxy-5-[(5R)-5-(4-isopropyl…

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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)	1.94	6.63	-7.65	3	6	0	79	344.44	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.09	-50.19	2	6	-1	82	343.432	2	↓ MOL2 SDF SMILES Flexibase

20898943

Analogs

20898945

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Popular Name: 5-[(5R)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-on 5-[(5R)-5-(4-bromophenyl)-4,5-di…

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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	4.84	-14.37	3	6	0	79	381.255	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.79	-50.44	2	6	-1	82	380.247	1	↓ MOL2 SDF SMILES Flexibase

20898945

Analogs

20898943

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Popular Name: 5-[(5S)-5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-on 5-[(5S)-5-(4-bromophenyl)-4,5-di…

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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	4.84	-14.38	3	6	0	79	381.255	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.79	-50.43	2	6	-1	82	380.247	1	↓ MOL2 SDF SMILES Flexibase

20898948

Analogs

20898950
20898934
20898936

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxy-phenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-p 6-hydroxy-5-[(5S)-5-(3-hydroxy-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)	-0.24	1.86	-11.89	4	8	0	108	348.384	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	0.28	-56.49	3	8	-1	111	347.376	2	↓ MOL2 SDF SMILES Flexibase

20898950

Analogs

20898934
20898936
20898948

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxy-phenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-p 6-hydroxy-5-[(5R)-5-(3-hydroxy-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)	-0.24	1.93	-12.15	4	8	0	108	348.384	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	0.3	-56.45	3	8	-1	111	347.376	2	↓ MOL2 SDF SMILES Flexibase

20898952

Analogs

20898954

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Popular Name: 6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-pyrimidin-4- 6-hydroxy-5-[(5S)-5-(2-methoxyph…

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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	4.08	-8.6	3	7	0	88	332.385	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	2.62	-51.05	2	7	-1	91	331.377	2	↓ MOL2 SDF SMILES Flexibase

20898954

Analogs

20898952

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Popular Name: 6-hydroxy-5-[(5R)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methyl-2-thioxo-1H-pyrimidin-4- 6-hydroxy-5-[(5R)-5-(2-methoxyph…

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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	4.25	-8.59	3	7	0	88	332.385	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	2.61	-50.87	2	7	-1	91	331.377	2	↓ MOL2 SDF SMILES Flexibase

20898956

Analogs

20898958

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Popular Name: 5-[(5S)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-o 5-[(5S)-5-(2-ethoxyphenyl)-4,5-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)	0.81	5.19	-8.4	3	7	0	88	346.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	3.52	-50.93	2	7	-1	91	345.404	3	↓ MOL2 SDF SMILES Flexibase

20898958

Analogs

20898956

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Popular Name: 5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-o 5-[(5R)-5-(2-ethoxyphenyl)-4,5-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)	0.81	5	-8.35	3	7	0	88	346.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	3.51	-50.95	2	7	-1	91	345.404	3	↓ MOL2 SDF SMILES Flexibase

20898960

Analogs

20898962

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Popular Name: 3-butyl-5-[(5R)-5-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-thioxo-1H-pyrimidin-4-on 3-butyl-5-[(5R)-5-(4-ethoxypheny…

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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)	2.30	6.86	-14.02	3	7	0	88	388.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	5.81	-52	2	7	-1	91	387.485	6	↓ MOL2 SDF SMILES Flexibase

20898962

Analogs

20898960

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Popular Name: 3-butyl-5-[(5S)-5-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-thioxo-1H-pyrimidin-4-on 3-butyl-5-[(5S)-5-(4-ethoxypheny…

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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)	2.30	6.86	-14.03	3	7	0	88	388.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	5.81	-52.05	2	7	-1	91	387.485	6	↓ MOL2 SDF SMILES Flexibase

20898965

Analogs

20898967

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Popular Name: 3-butyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-thioxo-1H-pyrimidin 3-butyl-5-[(5R)-5-(2,4-dimethoxy…

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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)	1.90	5.39	-13.84	3	8	0	97	404.492	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	4.34	-52.49	2	8	-1	100	403.484	6	↓ MOL2 SDF SMILES Flexibase

20898967

Analogs

20898965

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Popular Name: 3-butyl-5-[(5S)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-thioxo-1H-pyrimidin 3-butyl-5-[(5S)-5-(2,4-dimethoxy…

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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)	1.90	5.4	-14.12	3	8	0	97	404.492	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	4.35	-52.94	2	8	-1	100	403.484	6	↓ MOL2 SDF SMILES Flexibase

20898969

Analogs

20898972

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Popular Name: 3-butyl-6-hydroxy-5-[(5R)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-thioxo-1H-pyrimidin-4 3-butyl-6-hydroxy-5-[(5R)-5-(4-i…

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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)	3.38	8.57	-12.07	3	6	0	79	386.521	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	7.52	-50.88	2	6	-1	82	385.513	5	↓ MOL2 SDF SMILES Flexibase

20898972

Analogs

20898969

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Popular Name: 3-butyl-6-hydroxy-5-[(5S)-5-(4-isopropylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-thioxo-1H-pyrimidin-4 3-butyl-6-hydroxy-5-[(5S)-5-(4-i…

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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)	3.38	8.57	-12.16	3	6	0	79	386.521	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	7.52	-50.85	2	6	-1	82	385.513	5	↓ MOL2 SDF SMILES Flexibase

20898974

Analogs

20898976
20898996
20898999
20899016
20899018

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-1-acetyl-5-phenyl-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-one 5-[(5R)-1-acetyl-5-phenyl-4,5-di…

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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)	0.49	4.79	-47.28	1	7	-1	90	343.388	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.03	5.84	-14.17	2	7	0	87	344.396	1	↓ MOL2 SDF SMILES Flexibase

20898976

Analogs

20898996
20898999
20899016
20899018
20898974

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5S)-1-acetyl-5-phenyl-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-one 5-[(5S)-1-acetyl-5-phenyl-4,5-di…

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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)	0.49	4.79	-47.29	1	7	-1	90	343.388	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.03	5.84	-14.19	2	7	0	87	344.396	1	↓ MOL2 SDF SMILES Flexibase

20898978

Analogs

20898980
20899020
20899022

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5S)-1-acetyl-5-(4-ethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidi 5-[(5S)-1-acetyl-5-(4-ethoxyphen…

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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)	0.92	5.02	-48.21	1	8	-1	100	387.441	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	6.07	-15.97	2	8	0	96	388.449	3	↓ MOL2 SDF SMILES Flexibase

20898980

Analogs

20899020
20899022
20898978

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-1-acetyl-5-(4-ethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidi 5-[(5R)-1-acetyl-5-(4-ethoxyphen…

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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)	0.92	5.03	-48.23	1	8	-1	100	387.441	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	6.08	-15.99	2	8	0	96	388.449	3	↓ MOL2 SDF SMILES Flexibase

20898981

Analogs

20898983
20899023
20899025

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5S)-1-acetyl-5-(3,4-dimethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyr 5-[(5S)-1-acetyl-5-(3,4-dimethox…

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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)	0.14	4.03	-50.17	1	9	-1	109	403.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.32	5.07	-18.3	2	9	0	106	404.448	3	↓ MOL2 SDF SMILES Flexibase

20898983

Analogs

20899023
20899025
20898981

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-1-acetyl-5-(3,4-dimethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyr 5-[(5R)-1-acetyl-5-(3,4-dimethox…

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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)	0.14	4.03	-50.15	1	9	-1	109	403.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.32	5.08	-18.33	2	9	0	106	404.448	3	↓ MOL2 SDF SMILES Flexibase

20898984

Analogs

20898986
20899027
20899029

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5S)-1-acetyl-5-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H- 5-[(5S)-1-acetyl-5-(3,4,5-trimet…

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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)	0.12	3.96	-51.11	1	10	-1	118	433.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.34	5.01	-20.29	2	10	0	115	434.474	4	↓ MOL2 SDF SMILES Flexibase

20898986

Analogs

20899027
20899029
20898984

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-1-acetyl-5-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H- 5-[(5R)-1-acetyl-5-(3,4,5-trimet…

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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)	0.12	3.96	-51.65	1	10	-1	118	433.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.34	5.01	-20.3	2	10	0	115	434.474	4	↓ MOL2 SDF SMILES Flexibase

20898988

Analogs

20898990
20899031
20899033

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5S)-1-acetyl-5-(2,4-dimethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyr 5-[(5S)-1-acetyl-5-(2,4-dimethox…

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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)	0.53	3.38	-49.51	1	9	-1	109	403.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.07	4.43	-15.91	2	9	0	106	404.448	3	↓ MOL2 SDF SMILES Flexibase

20898990

Analogs

20899031
20899033
20898988

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-1-acetyl-5-(2,4-dimethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyr 5-[(5R)-1-acetyl-5-(2,4-dimethox…

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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)	0.53	3.38	-49.47	1	9	-1	109	403.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.07	4.43	-15.9	2	9	0	106	404.448	3	↓ MOL2 SDF SMILES Flexibase

20898992

Analogs

20898994
20899035
20899037

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5S)-1-acetyl-5-(4-dimethylaminophenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-p 5-[(5S)-1-acetyl-5-(4-dimethylam…

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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)	0.59	5.28	-48.9	1	8	-1	94	386.457	2	↓ MOL2 SDF SMILES Flexibase

20898994

Analogs

20899035
20899037
20898992

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-1-acetyl-5-(4-dimethylaminophenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-p 5-[(5R)-1-acetyl-5-(4-dimethylam…

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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)	0.59	5.28	-48.82	1	8	-1	94	386.457	2	↓ MOL2 SDF SMILES Flexibase

20898996

Analogs

20898999
20899039
20899041
20898974
20898976

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5S)-1-acetyl-5-(4-isopropylphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrim 5-[(5S)-1-acetyl-5-(4-isopropylp…

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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)	2.00	6.73	-47.19	1	7	-1	90	385.469	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	7.78	-14.23	2	7	0	87	386.477	2	↓ MOL2 SDF SMILES Flexibase

20898999

Analogs

20899039
20899041
20898974
20898976
20898996

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-1-acetyl-5-(4-isopropylphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrim 5-[(5R)-1-acetyl-5-(4-isopropylp…

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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)	2.00	6.74	-47.24	1	7	-1	90	385.469	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	7.79	-14.21	2	7	0	87	386.477	2	↓ MOL2 SDF SMILES Flexibase

20899000

Analogs

20899002

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-1-acetyl-5-(4-chlorophenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidi 5-[(5R)-1-acetyl-5-(4-chlorophen…

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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)	1.17	5.31	-46.68	1	7	-1	90	377.833	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	6.36	-14.81	2	7	0	87	378.841	1	↓ MOL2 SDF SMILES Flexibase

20899002

Analogs

20899000

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5S)-1-acetyl-5-(4-chlorophenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidi 5-[(5S)-1-acetyl-5-(4-chlorophen…

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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)	1.17	5.3	-46.66	1	7	-1	90	377.833	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	6.35	-14.82	2	7	0	87	378.841	1	↓ MOL2 SDF SMILES Flexibase

20899004

Analogs

20899006
20899043
20899046

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-1-acetyl-5-(4-bromophenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin 5-[(5R)-1-acetyl-5-(4-bromopheny…

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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)	1.30	5.42	-46.61	1	7	-1	90	422.284	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	6.47	-14.73	2	7	0	87	423.292	1	↓ MOL2 SDF SMILES Flexibase

20899006

Analogs

20899043
20899046
20899004

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5S)-1-acetyl-5-(4-bromophenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin 5-[(5S)-1-acetyl-5-(4-bromopheny…

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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)	1.30	5.41	-46.58	1	7	-1	90	422.284	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	6.46	-14.74	2	7	0	87	423.292	1	↓ MOL2 SDF SMILES Flexibase

20899008

Analogs

20899010
20899048
20899050

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5S)-1-acetyl-5-(2-ethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidi 5-[(5S)-1-acetyl-5-(2-ethoxyphen…

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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)	0.87	4.93	-48.95	1	8	-1	100	387.441	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	5.98	-14.78	2	8	0	96	388.449	3	↓ MOL2 SDF SMILES Flexibase

20899010

Analogs

20899048
20899050
20899008

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-1-acetyl-5-(2-ethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidi 5-[(5R)-1-acetyl-5-(2-ethoxyphen…

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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)	0.87	5.03	-48.97	1	8	-1	100	387.441	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	6.08	-14.91	2	8	0	96	388.449	3	↓ MOL2 SDF SMILES Flexibase

20899012

Analogs

20899014
21788552
21788556

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-1-acetyl-5-(4-isopropylphenyl)-4,5-dihydropyrazol-3-yl]-3-butyl-6-hydroxy-2-thioxo-1H-pyrimi 5-[(5R)-1-acetyl-5-(4-isopropylp…

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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)	3.44	9.17	-47.69	1	7	-1	90	427.55	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	10.22	-13.47	2	7	0	87	428.558	5	↓ MOL2 SDF SMILES Flexibase

20899014

Analogs

21788552
21788556
20899012

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5S)-1-acetyl-5-(4-isopropylphenyl)-4,5-dihydropyrazol-3-yl]-3-butyl-6-hydroxy-2-thioxo-1H-pyrimi 5-[(5S)-1-acetyl-5-(4-isopropylp…

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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)	3.44	9.18	-47.67	1	7	-1	90	427.55	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	10.22	-13.47	2	7	0	87	428.558	5	↓ MOL2 SDF SMILES Flexibase

20899016

Analogs

20899018
20899039
20899041
20898974
20898976

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-3-methyl-5-[(5R)-5-phenyl-1-propanoyl-4,5-dihydropyrazol-3-yl]-2-thioxo-1H-pyrimidin-4-one 6-hydroxy-3-methyl-5-[(5R)-5-phe…

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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)	1.33	5.55	-46.86	1	7	-1	90	357.415	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	6.6	-14.02	2	7	0	87	358.423	2	↓ MOL2 SDF SMILES Flexibase

20899018

Analogs

20899039
20899041
20898974
20898976
20899016

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-3-methyl-5-[(5S)-5-phenyl-1-propanoyl-4,5-dihydropyrazol-3-yl]-2-thioxo-1H-pyrimidin-4-one 6-hydroxy-3-methyl-5-[(5S)-5-phe…

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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)	1.33	5.59	-46.83	1	7	-1	90	357.415	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	6.64	-14.06	2	7	0	87	358.423	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 81637
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 = 81637 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=81637&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": "81637"        

    });
</script>

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