ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6729161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-3-(methyl-oxo-BLAHyl)-benzamide N-butyl-3-(methyl-oxo-BLAHyl)-be…

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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)	3.40	7.13	-17.19	2	6	0	71	379.46	5	↓ MOL2 SDF SMILES Flexibase

6729164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-3-(methyl-oxo-BLAHyl)-benzamide N-butyl-3-(methyl-oxo-BLAHyl)-be…

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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)	3.40	7.12	-21.01	2	6	0	71	379.46	5	↓ MOL2 SDF SMILES Flexibase

62037658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S,6R)-6-methyl-3-piperidyl]methyl]hexahydropyrimidin-2-one 1-[[(3S,6R)-6-methyl-3-piperidyl…

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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	2.63	-34.87	3	4	1	49	212.317	2	↓ MOL2 SDF SMILES Flexibase

62037659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S,6S)-6-methyl-3-piperidyl]methyl]hexahydropyrimidin-2-one 1-[[(3S,6S)-6-methyl-3-piperidyl…

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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	2.92	-33.57	3	4	1	49	212.317	2	↓ MOL2 SDF SMILES Flexibase

62037660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R,6R)-6-methyl-3-piperidyl]methyl]hexahydropyrimidin-2-one 1-[[(3R,6R)-6-methyl-3-piperidyl…

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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	3.14	-44.46	3	4	1	49	212.317	2	↓ MOL2 SDF SMILES Flexibase

62037661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R,6S)-6-methyl-3-piperidyl]methyl]hexahydropyrimidin-2-one 1-[[(3R,6S)-6-methyl-3-piperidyl…

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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	2.85	-44.44	3	4	1	49	212.317	2	↓ MOL2 SDF SMILES Flexibase

35633362

Analogs

35633364
35633366
35633368
32624080
32624078

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6R)-6-[5-(3-fluorophenyl)-2-furyl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)hexahydr (4R,5R,6R)-6-[5-(3-fluorophenyl)…

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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)	5.30	5.89	-18.03	3	7	0	101	506.452	8	↓ MOL2 SDF SMILES Flexibase

35633364

Analogs

35633366
35633368
32624080
32624078
32624076

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S,6R)-6-[5-(3-fluorophenyl)-2-furyl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)hexahydr (4R,5S,6R)-6-[5-(3-fluorophenyl)…

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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)	5.30	6.34	-14.4	3	7	0	101	506.452	8	↓ MOL2 SDF SMILES Flexibase

35633366

Analogs

35633368
32624080
32624078
32624076
32624074

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6S)-6-[5-(3-fluorophenyl)-2-furyl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)hexahydr (4R,5R,6S)-6-[5-(3-fluorophenyl)…

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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)	5.30	7.82	-18.11	3	7	0	101	506.452	8	↓ MOL2 SDF SMILES Flexibase

35633368

Analogs

32624080
32624078
32624076
32624074
35633366

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S,6S)-6-[5-(3-fluorophenyl)-2-furyl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)hexahydr (4R,5S,6S)-6-[5-(3-fluorophenyl)…

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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)	5.30	5.93	-18.16	3	7	0	101	506.452	8	↓ MOL2 SDF SMILES Flexibase

35633370

Analogs

35633372
32624086
32624084
32624083
32624081

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6S)-5-(4-fluorobenzoyl)-6-[5-(3-fluorophenyl)-2-furyl]-4-hydroxy-4-(trifluoromethyl)hexahydro (4S,5R,6S)-5-(4-fluorobenzoyl)-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)	4.53	5.76	-14.88	3	6	0	92	466.362	5	↓ MOL2 SDF SMILES Flexibase

35633372

Analogs

32624086
32624084
32624083
32624081

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6R)-5-(4-fluorobenzoyl)-6-[5-(3-fluorophenyl)-2-furyl]-4-hydroxy-4-(trifluoromethyl)hexahydro (4S,5R,6R)-5-(4-fluorobenzoyl)-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)	4.53	5.18	-14.52	3	6	0	92	466.362	5	↓ MOL2 SDF SMILES Flexibase

35633375

Analogs

35633377
35633379
35633381
32624161
32624160

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6R)-6-[5-(3-fluorophenyl)-2-furyl]-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)hexahydro (4R,5R,6R)-6-[5-(3-fluorophenyl)…

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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)	4.81	5.52	-19.23	3	6	0	92	462.399	5	↓ MOL2 SDF SMILES Flexibase

35633377

Analogs

35633379
35633381
32624161
32624160
32624158

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S,6R)-6-[5-(3-fluorophenyl)-2-furyl]-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)hexahydro (4R,5S,6R)-6-[5-(3-fluorophenyl)…

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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)	4.81	5.99	-14.12	3	6	0	92	462.399	5	↓ MOL2 SDF SMILES Flexibase

35633379

Analogs

35633381
32624161
32624160
32624158
32624157

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6S)-6-[5-(3-fluorophenyl)-2-furyl]-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)hexahydro (4R,5R,6S)-6-[5-(3-fluorophenyl)…

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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)	4.81	7.46	-18.15	3	6	0	92	462.399	5	↓ MOL2 SDF SMILES Flexibase

35633381

Analogs

32624161
32624160
32624158
32624157
35633379

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S,6S)-6-[5-(3-fluorophenyl)-2-furyl]-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)hexahydro (4R,5S,6S)-6-[5-(3-fluorophenyl)…

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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)	4.81	5.57	-19.35	3	6	0	92	462.399	5	↓ MOL2 SDF SMILES Flexibase

52899545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-(2-aminoethyl)phenyl]methyl]hexahydropyrimidin-2-one 1-[[4-(2-aminoethyl)phenyl]methy…

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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	3.58	-52.23	4	4	1	60	234.323	4	↓ MOL2 SDF SMILES Flexibase

52942872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-aminophenyl)methyl]hexahydropyrimidin-2-one 1-[(3-aminophenyl)methyl]hexahyd…

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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)	1.13	2.63	-10.46	3	4	0	58	205.261	2	↓ MOL2 SDF SMILES Flexibase

11990635

Analogs

11990636
11990637
1255055
913030

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S,5R,6S)-4-hydroxy-2-oxo-6-phenyl-4-(trifluoromethyl)hexahydropyrimidine-5-carbonyl]-N,N-dimeth 4-[(4S,5R,6S)-4-hydroxy-2-oxo-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)	2.36	-7.54	-13.66	3	8	0	116	471.457	6	↓ MOL2 SDF SMILES Flexibase

11990636

Analogs

11990637
1255055
11990635
913030

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S,5S,6S)-4-hydroxy-2-oxo-6-phenyl-4-(trifluoromethyl)hexahydropyrimidine-5-carbonyl]-N,N-dimeth 4-[(4S,5S,6S)-4-hydroxy-2-oxo-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)	2.36	-7.1	-17.82	3	8	0	116	471.457	6	↓ MOL2 SDF SMILES Flexibase

11990637

Analogs

1255055
11990635
11990636
913030

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S,5R,6R)-4-hydroxy-2-oxo-6-phenyl-4-(trifluoromethyl)hexahydropyrimidine-5-carbonyl]-N,N-dimeth 4-[(4S,5R,6R)-4-hydroxy-2-oxo-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)	2.36	-7.01	-17.51	3	8	0	116	471.457	6	↓ MOL2 SDF SMILES Flexibase

11990638

Analogs

1251840
955983
8735681

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)-2-furyl]-4-hydroxy-4-(trifluoromethyl)hexahydropyrimi (4S,5S,6S)-5-benzoyl-6-[5-(3,4-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)	5.51	-3.1	-14.37	3	6	0	92	499.272	5	↓ MOL2 SDF SMILES Flexibase

11990768

Analogs

11990769
11990770
954635
1020217
1155015

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dichlorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone 6-(3,4-dichlorophenyl)-4-hydroxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.78	-3.61	-9.19	3	5	0	78	447.24	4	↓ MOL2 SDF SMILES Flexibase

11990769

Analogs

11990770
39888596
39888597
39888598
39888599

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dichlorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone 6-(3,4-dichlorophenyl)-4-hydroxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.78	-3.08	-11.3	3	5	0	78	447.24	4	↓ MOL2 SDF SMILES Flexibase

11990770

Analogs

39888596
39888597
39888598
39888599
39888710

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dichlorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone 6-(3,4-dichlorophenyl)-4-hydroxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.78	-2.74	-16.13	3	5	0	78	447.24	4	↓ MOL2 SDF SMILES Flexibase

11996581

Analogs

1153101
955961

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(3-phenoxyphenyl)-4-(trifluoromethyl)hexahydropyrimidin-2 (4R,5S,6S)-5-(4-chlorobenzoyl)-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)	5.46	-2.43	-15.59	3	6	0	88	490.865	6	↓ MOL2 SDF SMILES Flexibase

36144348

Analogs

36144350

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-oxo-4-(sulfanylmethyl)-5,6-dihydro-1H-pyrimidine-6-carboxylic (6R)-2-oxo-4-(sulfanylmethyl)-5,…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PYR1-1-E	Dihydroorotase (cluster #1 Of 1), Eukaryotic	Eukaryotes	140	0.80	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PYR1_HUMAN	P27708	Dihydroorotase, Human	140	0.80	Binding ≤ 1μM
PYR1_HUMAN	P27708	Dihydroorotase, Human	140	0.80	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.00	1.05	-80.4	2	5	0	81	187.2	2	↓ MOL2 SDF SMILES Flexibase

36144350

Analogs

36144348

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-oxo-4-(sulfanylmethyl)-5,6-dihydro-1H-pyrimidine-6-carboxylic (6S)-2-oxo-4-(sulfanylmethyl)-5,…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PYR1-1-E	Dihydroorotase (cluster #1 Of 1), Eukaryotic	Eukaryotes	140	0.80	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PYR1_HUMAN	P27708	Dihydroorotase, Human	140	0.80	Binding ≤ 1μM
PYR1_HUMAN	P27708	Dihydroorotase, Human	140	0.80	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.99	0.95	-89.03	2	5	0	81	187.2	2	↓ MOL2 SDF SMILES Flexibase

13403797

Analogs

39888565
39888566
39888567
1182193

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6R)-5-(4-bromobenzoyl)-4-hydroxy-6-(p-tolyl)-4-(trifluoromethyl)hexahydropyrimidin-2-one (4S,5R,6R)-5-(4-bromobenzoyl)-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)	4.31	4.56	-11.42	3	5	0	78	457.246	4	↓ MOL2 SDF SMILES Flexibase

13403801

Analogs

39888565
39888566
39888567
1182193

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6S)-5-(4-bromobenzoyl)-4-hydroxy-6-(p-tolyl)-4-(trifluoromethyl)hexahydropyrimidin-2-one (4S,5R,6S)-5-(4-bromobenzoyl)-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)	4.31	4.03	-7.73	3	5	0	78	457.246	4	↓ MOL2 SDF SMILES Flexibase

13403806

Analogs

1182193

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6R)-5-(4-bromobenzoyl)-4-hydroxy-6-(p-tolyl)-4-(trifluoromethyl)hexahydropyrimidin-2-one (4R,5R,6R)-5-(4-bromobenzoyl)-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)	4.31	4.65	-11.58	3	5	0	78	457.246	4	↓ MOL2 SDF SMILES Flexibase

13403809

Analogs

1182193

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6S)-5-(4-bromobenzoyl)-4-hydroxy-6-(p-tolyl)-4-(trifluoromethyl)hexahydropyrimidin-2-one (4R,5R,6S)-5-(4-bromobenzoyl)-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)	4.31	4.47	-11.22	3	5	0	78	457.246	4	↓ MOL2 SDF SMILES Flexibase

13427023

Analogs

1167260

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-(p-tolyl)-4-(trifluoromethyl)hexahydropyrimidin-2-one (4R,5R,6R)-5-(4-chlorobenzoyl)-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	4.54	-11.65	3	5	0	78	412.795	4	↓ MOL2 SDF SMILES Flexibase

13427025

Analogs

1167260

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(p-tolyl)-4-(trifluoromethyl)hexahydropyrimidin-2-one (4R,5R,6S)-5-(4-chlorobenzoyl)-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	4.64	-12.39	3	5	0	78	412.795	4	↓ MOL2 SDF SMILES Flexibase

13427027

Analogs

36719754
39850287
39850288
39850289
39850290

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)hexahydropyrimidin-2 (4R,5R,6R)-5-(4-chlorobenzoyl)-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)	3.78	3.18	-12.57	3	6	0	88	428.794	5	↓ MOL2 SDF SMILES Flexibase

13427032

Analogs

4899127
4899128

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)hexahydropyrimidin- (4S,5R,6S)-4-hydroxy-6-(4-hydrox…

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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)	2.63	-0.83	-10.76	4	7	0	108	410.348	5	↓ MOL2 SDF SMILES Flexibase

13427034

Analogs

4899127
4899128

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)hexahydropyrimidin- (4S,5S,6S)-4-hydroxy-6-(4-hydrox…

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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)	2.63	-0.19	-15.61	4	7	0	108	410.348	5	↓ MOL2 SDF SMILES Flexibase

13427036

Analogs

4899127
4899128

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)hexahydropyrimidin- (4S,5R,6R)-4-hydroxy-6-(4-hydrox…

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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)	2.63	-0.26	-15.09	4	7	0	108	410.348	5	↓ MOL2 SDF SMILES Flexibase

13427038

Analogs

4899127
4899128

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)hexahydropyrimidin- (4S,5S,6R)-4-hydroxy-6-(4-hydrox…

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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)	2.63	0.21	-16.67	4	7	0	108	410.348	5	↓ MOL2 SDF SMILES Flexibase

13427040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)hexahydropyrimidi (4S,5S,6R)-4-hydroxy-6-(4-nitrop…

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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)	2.91	2.77	-15.76	3	8	0	124	415.349	5	↓ MOL2 SDF SMILES Flexibase

13427042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)hexahydropyrimidi (4S,5S,6S)-4-hydroxy-6-(4-nitrop…

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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)	2.91	2.99	-16.01	3	8	0	124	415.349	5	↓ MOL2 SDF SMILES Flexibase

13427044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)hexahydropyrimidi (4R,5S,6S)-4-hydroxy-6-(4-nitrop…

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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)	2.91	3.08	-15.69	3	8	0	124	415.349	5	↓ MOL2 SDF SMILES Flexibase

13427343

Analogs

39888628
39888631
715240

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)hexahydropyrimi (4S,5R,6S)-6-(1,3-benzodioxol-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)	3.39	2.07	-11.59	3	7	0	97	422.359	4	↓ MOL2 SDF SMILES Flexibase

13427345

Analogs

39888593
39888594
39888595
39888628
39888631

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)hexahydropyrimi (4S,5S,6S)-6-(1,3-benzodioxol-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)	3.39	2.68	-13.3	3	7	0	97	422.359	4	↓ MOL2 SDF SMILES Flexibase

13427347

Analogs

39888628
39888631
715240

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)hexahydropyrimi (4S,5R,6R)-6-(1,3-benzodioxol-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)	3.39	2.62	-13.34	3	7	0	97	422.359	4	↓ MOL2 SDF SMILES Flexibase

13427349

Analogs

39888593
39888594
39888595
39888628
39888631

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)hexahydropyrimi (4S,5S,6R)-6-(1,3-benzodioxol-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)	3.39	2.77	-14.78	3	7	0	97	422.359	4	↓ MOL2 SDF SMILES Flexibase

13427351

Analogs

33933494
33933495

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S,6R)-6-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)hexahydropyrimi (4R,5S,6R)-6-(1,3-benzodioxol-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)	3.62	3.31	-11.2	3	7	0	97	442.777	4	↓ MOL2 SDF SMILES Flexibase

13427353

Analogs

33933494
33933495

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)hexahydropyrimi (4S,5S,6S)-6-(1,3-benzodioxol-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)	3.62	2.52	-12.96	3	7	0	97	442.777	4	↓ MOL2 SDF SMILES Flexibase

13427355

Analogs

33933494
33933495

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)hexahydropyrimi (4R,5S,6S)-6-(1,3-benzodioxol-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)	3.62	2.04	-15.98	3	7	0	97	442.777	4	↓ MOL2 SDF SMILES Flexibase

13427357

Analogs

1154087

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)hexahydropyrim (4S,5R,6S)-6-(1,3-benzodioxol-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)	2.99	0.71	-12.47	3	8	0	106	438.358	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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<script type="text/javascript">
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