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)	0.84	-1	-183.01	3	10	-3	173	431.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	0.35	-86.04	4	10	-2	170	432.439	5	↓ MOL2 SDF SMILES Flexibase

17989085

Analogs

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Popular Name: 4-Amino-6-hydroxy-2-mercaptopyrimidine monohydrate 4-Amino-6-hydroxy-2-mercaptopyri…

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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)	-0.73	0.12	-14.2	4	4	0	75	143.171	0	↓ MOL2 SDF SMILES Flexibase

11810910

Analogs

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Popular Name: 3-(4-methyl-6-oxo-2-thioxo-3H-pyrimidin-5-yl)-N-(4-phenylthiazol-2-yl)-propanamide 3-(4-methyl-6-oxo-2-thioxo-3H-py…

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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)	2.04	-4.32	-21.03	3	6	0	91	372.475	5	↓ MOL2 SDF SMILES Flexibase

11811032

Analogs

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Popular Name: 3-(4-methyl-6-oxo-2-thioxo-3H-pyrimidin-5-yl)-N-[4-(3-pyridyl)thiazol-2-yl]-propanamide 3-(4-methyl-6-oxo-2-thioxo-3H-py…

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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)	0.97	-5.13	-21.79	3	7	0	104	373.463	5	↓ MOL2 SDF SMILES Flexibase

11811476

Analogs

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Popular Name: 3-(4-methyl-6-oxo-2-thioxo-3H-pyrimidin-5-yl)-N-[4-(2-pyridyl)thiazol-2-yl]-propanamide 3-(4-methyl-6-oxo-2-thioxo-3H-py…

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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)	0.90	-5.16	-22.09	3	7	0	104	373.463	5	↓ MOL2 SDF SMILES Flexibase

11811679

Analogs

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Popular Name: N-[4-(2,5-dimethylphenyl)thiazol-2-yl]-3-(4-methyl-6-oxo-2-thioxo-3H-pyrimidin-5-yl)-propanamide N-[4-(2,5-dimethylphenyl)thiazol…

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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)	2.87	-3.65	-20.48	3	6	0	91	400.529	5	↓ MOL2 SDF SMILES Flexibase

19989871

Analogs

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Popular Name: 6-[(S)-(4,6-dioxo-2-thioxo-hexahydropyrimidin-5-yl)-hydroxy-methyl]-2,3-dimethoxy-benzoic 6-[(S)-(4,6-dioxo-2-thioxo-hexah…

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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	0.01	-117.38	3	9	-2	151	352.324	5	↓ MOL2 SDF SMILES Flexibase

19989876

Analogs

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Popular Name: 6-[(R)-(4,6-dioxo-2-thioxo-hexahydropyrimidin-5-yl)-hydroxy-methyl]-2,3-dimethoxy-benzoic 6-[(R)-(4,6-dioxo-2-thioxo-hexah…

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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	1.65	-111.58	3	9	-2	151	352.324	5	↓ MOL2 SDF SMILES Flexibase

11836482

Analogs

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Popular Name: 3-(4-methyl-6-oxo-2-thioxo-3H-pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)-propanamide 3-(4-methyl-6-oxo-2-thioxo-3H-py…

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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)	1.75	-4	-19.6	3	5	0	78	335.454	5	↓ MOL2 SDF SMILES Flexibase

11836999

Analogs

10321063

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Popular Name: N-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-6-oxo-2-thioxo-3H-pyrimidin-5-yl)-propanamide N-[[4-(difluoromethoxy)phenyl]me…

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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)	1.63	-3.42	-20	3	6	0	87	369.393	7	↓ MOL2 SDF SMILES Flexibase

19997090

Analogs

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Popular Name: 5-[(3-imidazol-1-ylpropylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(3-imidazol-1-ylpropylamino)m…

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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)	-0.72	3.46	-32.68	2	7	-1	102	278.317	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.23	4.25	-18.91	3	7	0	96	279.325	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.23	4.65	-48.38	4	7	1	97	280.333	5	↓ MOL2 SDF SMILES Flexibase

11984226

Analogs

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Popular Name: 3-(4-methyl-6-oxo-2-thioxo-3H-pyrimidin-5-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]-propanamide 3-(4-methyl-6-oxo-2-thioxo-3H-py…

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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	-1.77	-21.49	3	6	0	87	387.383	7	↓ MOL2 SDF SMILES Flexibase

11984721

Analogs

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Popular Name: N-[(4-fluoro-3-methyl-phenyl)methyl]-3-(4-methyl-6-oxo-2-thioxo-3H-pyrimidin-5-yl)-propanamide N-[(4-fluoro-3-methyl-phenyl)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)	1.56	-3.41	-18.3	3	5	0	78	335.404	5	↓ MOL2 SDF SMILES Flexibase

11986809

Analogs

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Popular Name: 3-(4-methyl-6-oxo-2-thioxo-3H-pyrimidin-5-yl)-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)propanamide 3-(4-methyl-6-oxo-2-thioxo-3H-py…

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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)	1.61	-5.34	-20.05	3	6	0	91	350.469	4	↓ MOL2 SDF SMILES Flexibase

11987210

Analogs

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Popular Name: 3-(4-methyl-6-oxo-2-thioxo-3H-pyrimidin-5-yl)-N-(5-methylthiazol-2-yl)-propanamide 3-(4-methyl-6-oxo-2-thioxo-3H-py…

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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	-4.64	-22.72	3	6	0	91	310.404	4	↓ MOL2 SDF SMILES Flexibase

20494068

Analogs

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Popular Name: 1-[1-(4-nitrophenyl)ethylideneamino]-2-thioxo-hexahydropyrimidine-4,6-dione 1-[1-(4-nitrophenyl)ethylideneam…

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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	6.59	-34.87	1	8	-1	119	305.295	3	↓ MOL2 SDF SMILES Flexibase

12016180

Analogs

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Popular Name: 6-(m-tolyl)-2-thioxo-1H-pyrimidin-4-one 6-(m-tolyl)-2-thioxo-1H-pyrimidi…

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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)	1.76	-2.2	-9.98	2	3	0	49	218.281	1	↓ MOL2 SDF SMILES Flexibase

20896788

Analogs

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Popular Name: 6-(4-fluorophenyl)-1-methyl-5-(1-methyl-4-oxo-6-pyrrol-1-yl-2-thioxo-pyrimidin-5-yl)-2-thioxo-7H-pyr 6-(4-fluorophenyl)-1-methyl-5-(1…

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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)	2.60	10	-57.58	2	8	-1	99	479.542	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	8.7	-69.25	1	8	-1	98	479.542	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	10.71	-33.04	2	8	0	95	480.55	3	↓ MOL2 SDF SMILES Flexibase

20896791

Analogs

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Popular Name: 1-methyl-5-(1-methyl-4-oxo-6-pyrrol-1-yl-2-thioxo-pyrimidin-5-yl)-6-(p-tolyl)-2-thioxo-7H-pyrrolo[3, 1-methyl-5-(1-methyl-4-oxo-6-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)	2.88	10.8	-59.02	2	8	-1	99	475.579	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	9.34	-69.99	1	8	-1	98	475.579	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	11.12	-53.92	2	8	0	92	476.587	3	↓ MOL2 SDF SMILES Flexibase

20896809

Analogs

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Popular Name: 6-(4-chlorophenyl)-1-methyl-5-(1-methyl-4-oxo-6-pyrrol-1-yl-2-thioxo-pyrimidin-5-yl)-2-thioxo-7H-pyr 6-(4-chlorophenyl)-1-methyl-5-(1…

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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)	3.11	10.45	-57.11	2	8	-1	99	495.997	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	9.16	-68.73	1	8	-1	98	495.997	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	11.16	-32.45	2	8	0	95	497.005	3	↓ MOL2 SDF SMILES Flexibase

20896837

Analogs

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Popular Name: 6-(4-methoxyphenyl)-1-methyl-5-(1-methyl-4-oxo-6-pyrrol-1-yl-2-thioxo-pyrimidin-5-yl)-2-thioxo-7H-py 6-(4-methoxyphenyl)-1-methyl-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)	2.49	9.22	-59.66	2	9	-1	109	491.578	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.82	9.94	-32.4	2	9	0	105	492.586	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	7.52	-105.27	0	9	-2	106	490.57	4	↓ MOL2 SDF SMILES Flexibase

13281548

Analogs

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Popular Name: 6-amino-1-(6-methyl-2-pyridyl)-2-thioxo-pyrimidin-4-one 6-amino-1-(6-methyl-2-pyridyl)-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)	0.19	3.84	-14.53	3	5	0	77	234.284	1	↓ MOL2 SDF SMILES Flexibase

13425091

Analogs

4004388

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Popular Name: [(2R,3R,4S,5S)-3,4-diacetoxy-5-(4-hydroxy-2-thioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2R,3R,4S,5S)-3,4-diacetoxy-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)	-0.59	6.19	-19.63	1	10	0	126	386.382	8	↓ MOL2 SDF SMILES Flexibase

13545744

Analogs

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Popular Name: 6-amino-5-[(6-amino-4-oxo-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone 6-amino-5-[(6-amino-4-oxo-2-thio…

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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)	-0.51	4.92	-33.03	8	10	0	167	454.541	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	3.7	-98.53	6	10	-2	173	452.525	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	3.75	-46.38	7	10	-1	170	453.533	4	↓ MOL2 SDF SMILES Flexibase

56673994

Analogs

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Popular Name: 5-[(3R)-3,7-dimethyloctyl]-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(3R)-3,7-dimethyloctyl]-2-thi…

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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)	3.37	5.18	-29.51	2	4	-1	72	283.417	7	↓ MOL2 SDF SMILES Flexibase

56687931

Analogs

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Popular Name: 3-(3,5-dimethyl-6-oxo-2-sulfanyl-pyrimidin-4-yl)-2-oxo-propanoic 3-(3,5-dimethyl-6-oxo-2-sulfanyl…

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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)	-1.06	5.1	-40.92	1	6	-1	95	241.248	3	↓ MOL2 SDF SMILES Flexibase

56693682

Analogs

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Popular Name: (2Z)-2-[(4,6-dioxo-2-thioxo-hexahydropyrimidin-1-yl)methylene]-N-(o-tolyl)-3-oxo-butanamide (2Z)-2-[(4,6-dioxo-2-thioxo-hexa…

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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)	0.50	5.15	-41.13	2	7	-1	107	344.372	4	↓ MOL2 SDF SMILES Flexibase

61322699

Analogs

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Popular Name: 1-[(5-methylpyrazin-2-yl)methyl]-2-thioxo-pyrimidin-4-one 1-[(5-methylpyrazin-2-yl)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)	-0.24	3.74	-20.32	1	5	0	64	234.284	2	↓ MOL2 SDF SMILES Flexibase

61367156

Analogs

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Popular Name: 1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2-thioxo-pyrimidin-4-one 1-[(4R)-4,5,6,7-tetrahydrobenzot…

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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)	1.40	6.84	-11.07	1	3	0	38	264.375	1	↓ MOL2 SDF SMILES Flexibase

61367158

Analogs

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Popular Name: 1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2-thioxo-pyrimidin-4-one 1-[(4S)-4,5,6,7-tetrahydrobenzot…

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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)	1.40	7.24	-11.71	1	3	0	38	264.375	1	↓ MOL2 SDF SMILES Flexibase

61367159

Analogs

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Popular Name: 1-[(1S)-1-(3-thienyl)ethyl]-2-thioxo-pyrimidin-4-one 1-[(1S)-1-(3-thienyl)ethyl]-2-th…

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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)	0.96	5.67	-13.25	1	3	0	38	238.337	2	↓ MOL2 SDF SMILES Flexibase

61367162

Analogs

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Popular Name: 1-[(1R)-1-(3-thienyl)ethyl]-2-thioxo-pyrimidin-4-one 1-[(1R)-1-(3-thienyl)ethyl]-2-th…

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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)	0.96	5.67	-13.22	1	3	0	38	238.337	2	↓ MOL2 SDF SMILES Flexibase

61380835

Analogs

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Popular Name: 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-thioxo-pyrimidin-4-one 1-[2-[2-methoxyethyl(methyl)amin…

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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)	-0.58	4.81	-50.56	2	5	1	51	244.34	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.58	2.44	-13.9	1	5	0	50	243.332	6	↓ MOL2 SDF SMILES Flexibase

52343048

Analogs

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Popular Name: 1-[(1S)-1-cyclohexylethyl]-2-thioxo-pyrimidin-4-one 1-[(1S)-1-cyclohexylethyl]-2-thi…

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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)	2.06	7.41	-13.09	1	3	0	38	238.356	2	↓ MOL2 SDF SMILES Flexibase

52343049

Analogs

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Popular Name: 1-[(1R)-1-cyclohexylethyl]-2-thioxo-pyrimidin-4-one 1-[(1R)-1-cyclohexylethyl]-2-thi…

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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)	2.06	7.4	-13.1	1	3	0	38	238.356	2	↓ MOL2 SDF SMILES Flexibase

52343051

Analogs

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Popular Name: 1-[(1S)-1-cyclohexylpropyl]-2-thioxo-pyrimidin-4-one 1-[(1S)-1-cyclohexylpropyl]-2-th…

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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)	2.56	8.42	-13.18	1	3	0	38	252.383	3	↓ MOL2 SDF SMILES Flexibase

52343053

Analogs

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Popular Name: 1-[(1R)-1-cyclohexylpropyl]-2-thioxo-pyrimidin-4-one 1-[(1R)-1-cyclohexylpropyl]-2-th…

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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)	2.56	8.39	-13.19	1	3	0	38	252.383	3	↓ MOL2 SDF SMILES Flexibase

14236873

Analogs

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Popular Name: 5-[3-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxo-propyl]-6-methyl-2-thioxo-1H-pyrimidin-4- 5-[3-[4-(1H-indol-3-yl)-3,6-dihy…

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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	9.23	-20.31	3	6	0	85	394.5	4	↓ MOL2 SDF SMILES Flexibase

14246930

Analogs

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Popular Name: N-[2-(2-furylmethylamino)-2-oxo-ethyl]-3-(4-methyl-6-oxo-2-thioxo-3H-pyrimidin-5-yl)propanamide N-[2-(2-furylmethylamino)-2-oxo-…

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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	2.04	-20.41	4	8	0	120	350.4	7	↓ MOL2 SDF SMILES Flexibase

4888680

Analogs

546350

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methyl-6-oxo-2-thioxo-3H-pyrimidin-5-yl)propanoic 2-(4-methyl-6-oxo-2-thioxo-3H-py…

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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)	-0.44	3.4	-55.86	2	5	-1	89	213.238	2	↓ MOL2 SDF SMILES Flexibase

16857690

Analogs

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Popular Name: 6-butyl-2-sulfanyl-pyrimidin-4-ol 6-butyl-2-sulfanyl-pyrimidin-4-ol

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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	4.19	-13.05	2	3	0	49	184.264	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	3.78	-33.92	1	3	-1	52	183.256	3	↓ MOL2 SDF SMILES Flexibase

16857803

Analogs

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Popular Name: 2-thioxodihydropyrimidine-4,5,6(1H)-trione 5-oxime 2-thioxodihydropyrimidine-4,5,6(…

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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)	-0.15	-2.81	-91.64	1	6	-2	104	171.137	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.81	-3.72	-33.21	2	6	-1	101	172.145	0	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.81	-3.58	-33.76	2	6	-1	101	172.145	0	↓ MOL2 SDF SMILES Flexibase

62664167

Analogs

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Popular Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-thioxo-pyrimidin-4-one 1-[2-fluoro-5-(trifluoromethyl)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)	2.42	7.29	-13.45	1	3	0	38	290.241	2	↓ MOL2 SDF SMILES Flexibase

62997431

Analogs

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Popular Name: 1-[4-(1-piperidyl)phenyl]-2-thioxo-pyrimidin-4-one 1-[4-(1-piperidyl)phenyl]-2-thio…

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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	8.48	-12.72	1	4	0	41	287.388	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	9.17	-45.92	2	4	1	42	288.396	2	↓ MOL2 SDF SMILES Flexibase

62997432

Analogs

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Popular Name: 1-(4-pyrrolidin-1-ylphenyl)-2-thioxo-pyrimidin-4-one 1-(4-pyrrolidin-1-ylphenyl)-2-th…

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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)	1.51	7.86	-12.54	1	4	0	41	273.361	2	↓ MOL2 SDF SMILES Flexibase

62997433

Analogs

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Popular Name: 1-[4-(diethylamino)phenyl]-2-thioxo-pyrimidin-4-one 1-[4-(diethylamino)phenyl]-2-thi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	8.52	-73.27	2	4	0	42	276.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	8.46	-12.32	1	4	0	41	275.377	4	↓ MOL2 SDF SMILES Flexibase

62997434

Analogs

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Popular Name: 1-(4-morpholinophenyl)-2-thioxo-pyrimidin-4-one 1-(4-morpholinophenyl)-2-thioxo-…

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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	6.06	-14.16	1	5	0	50	289.36	2	↓ MOL2 SDF SMILES Flexibase

63101292

Analogs

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Popular Name: 2-thioxo-1-(3,3,3-trifluoropropyl)pyrimidin-4-one 2-thioxo-1-(3,3,3-trifluoropropy…

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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)	0.60	4.82	-16.19	1	3	0	38	224.207	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1374
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 = 1374 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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": "1374"        

    });
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