ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5563605

Analogs

5730576
16245328

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-5-(indol-3-ylidenemethyl)-1-(4-isopropylphenyl)-pyrimidine-2,4-dione 6-hydroxy-5-(indol-3-ylidenemeth…

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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)	3.75	-1.85	-12.4	2	6	0	87	373.412	3	↓ MOL2 SDF SMILES Flexibase

5778266

Analogs

9022382
4846414
5610105

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(6-amino-1-isobutyl-3-methyl-2,4-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] [2-(6-amino-1-isobutyl-3-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)	2.26	2.16	-14.9	2	8	0	113	387.436	7	↓ MOL2 SDF SMILES Flexibase

5780052

Analogs

39553237

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-1-isobutyl-3-methyl-5-[2-[(1-oxido-2-pyridyl)sulfanyl]acetyl]-pyrimidine-2,4-dione 6-amino-1-isobutyl-3-methyl-5-[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)	-0.45	-0.53	-26.76	2	8	0	112	364.427	6	↓ MOL2 SDF SMILES Flexibase

5780556

Analogs

8230021
8230102
9315460
9755893
10953266

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-5-[2-(5-chlorobenzothiazol-2-yl)sulfanylacetyl]-1-propyl-pyrimidine-2,4-dione 6-amino-5-[2-(5-chlorobenzothiaz…

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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)	2.76	-4.11	-12.95	3	7	0	110	410.908	6	↓ MOL2 SDF SMILES Flexibase

5780689

Analogs

10862233
5049826

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(6-amino-1-isobutyl-3-methyl-2,4-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] [2-(6-amino-1-isobutyl-3-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	2.29	-14.31	2	8	0	113	387.436	7	↓ MOL2 SDF SMILES Flexibase

5781527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[6-amino-1-benzyl-3-(methoxycarbonylmethyl)-2,4-dioxo-pyrimidin-5-yl]-2-oxo-ethyl] [2-[6-amino-1-benzyl-3-(methoxyc…

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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	3.42	-18.63	2	10	0	139	417.418	11	↓ MOL2 SDF SMILES Flexibase

5781618

Analogs

5781620
5781628
5781634
5781635
17248669

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [5-(5-fluoro-2,4-dioxo-pyrimidin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.09	-3.49	-14.79	2	8	0	110	316.285	6	↓ MOL2 SDF SMILES Flexibase

5781620

Analogs

5781628
5781629
5781634
5781635
5781650

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(butanoyloxymethyl)-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-tetrahydrofuran-3-yl] [2-(butanoyloxymethyl)-5-(5-fluo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	0.46	-14.64	1	9	0	116	386.376	10	↓ MOL2 SDF SMILES Flexibase

5781623

Analogs

5781632
5781639
5781653
5781657
5781668

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(butanoyloxymethyl)-4-fluoro-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-tetrahydrofuran-3-yl] [2-(butanoyloxymethyl)-4-fluoro-…

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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)	1.54	1.04	-14.3	1	9	0	116	404.366	10	↓ MOL2 SDF SMILES Flexibase

5781634

Analogs

5781635
17248669
34591635
34591637
34591640

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [5-(5-fluoro-2,4-dioxo-pyrimidin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.09	-3.19	-13.34	2	8	0	110	316.285	6	↓ MOL2 SDF SMILES Flexibase

5781635

Analogs

5781650
5781652
5781664
5781666
17248669

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(butanoyloxymethyl)-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-tetrahydrofuran-3-yl] [2-(butanoyloxymethyl)-5-(5-fluo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	0.57	-13.98	1	9	0	116	386.376	10	↓ MOL2 SDF SMILES Flexibase

5781637

Analogs

5781610

Draw Identity 99% 90% 80% 70%

Popular Name: [4-fluoro-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [4-fluoro-5-(5-fluoro-2,4-dioxo-…

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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)	-0.08	-2.26	-14.42	2	8	0	110	334.275	6	↓ MOL2 SDF SMILES Flexibase

5781639

Analogs

5781653
5781657
5781668
5781613
5781623

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(butanoyloxymethyl)-4-fluoro-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-tetrahydrofuran-3-yl] [2-(butanoyloxymethyl)-4-fluoro-…

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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)	1.54	1.04	-15.41	1	9	0	116	404.366	10	↓ MOL2 SDF SMILES Flexibase

5781650

Analogs

5781652
5781664
5781666
17248669
5781620

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] [5-(5-fluoro-2,4-dioxo-pyrimidin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.09	-3.38	-13.82	2	8	0	110	316.285	6	↓ MOL2 SDF SMILES Flexibase

5781652

Analogs

5781664
5781666
17248669
34635271
5781650

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] [5-(5-fluoro-2,4-dioxo-pyrimidin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.09	-2.31	-18.75	2	8	0	110	316.285	6	↓ MOL2 SDF SMILES Flexibase

5781657

Analogs

5781668
5781613
5781623

Draw Identity 99% 90% 80% 70%

Popular Name: [4-fluoro-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] [4-fluoro-5-(5-fluoro-2,4-dioxo-…

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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)	-0.08	-1.41	-20.78	2	8	0	110	334.275	6	↓ MOL2 SDF SMILES Flexibase

5781664

Analogs

5781666
17248669
34635271
5781650
5781652

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] [5-(5-fluoro-2,4-dioxo-pyrimidin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.09	-3.43	-13.34	2	8	0	110	316.285	6	↓ MOL2 SDF SMILES Flexibase

5781666

Analogs

17248669
5781609
5781620

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] [5-(5-fluoro-2,4-dioxo-pyrimidin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.09	-3.17	-12.06	2	8	0	110	316.285	6	↓ MOL2 SDF SMILES Flexibase

43767088

Analogs

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Popular Name: 6-[[(4S)-4-(3,4-dichlorophenyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]methyl]-1,3-dimethyl-pyrimidine 6-[[(4S)-4-(3,4-dichlorophenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.65	6.38	-14.66	1	8	0	93	411.245	3	↓ MOL2 SDF SMILES Flexibase

43767089

Analogs

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Popular Name: 6-[[(4R)-4-(3,4-dichlorophenyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]methyl]-1,3-dimethyl-pyrimidine 6-[[(4R)-4-(3,4-dichlorophenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.65	6.37	-13.99	1	8	0	93	411.245	3	↓ MOL2 SDF SMILES Flexibase

44018191

Analogs

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Popular Name: 4-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methylcarbamoyl]benzenesul 4-[[(2R,3R,5R)-5-(2,4-dioxopyrim…

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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)	-0.07	-3.29	-23.17	3	10	0	148	413.383	5	↓ MOL2 SDF SMILES Flexibase

44018193

Analogs

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Popular Name: 4-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methylcarbamoyl]benzenesul 4-[[(2S,3R,5R)-5-(2,4-dioxopyrim…

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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)	-0.07	-3.45	-23.38	3	10	0	148	413.383	5	↓ MOL2 SDF SMILES Flexibase

44018195

Analogs

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Popular Name: 4-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methylcarbamoyl]benzenesul 4-[[(2R,3S,5R)-5-(2,4-dioxopyrim…

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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)	-0.07	-3.44	-22.72	3	10	0	148	413.383	5	↓ MOL2 SDF SMILES Flexibase

44018197

Analogs

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Popular Name: 4-[[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methylcarbamoyl]benzenesul 4-[[(2S,3S,5R)-5-(2,4-dioxopyrim…

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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)	-0.07	-3.32	-27.68	3	10	0	148	413.383	5	↓ MOL2 SDF SMILES Flexibase

44018293

Analogs

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Popular Name: 3-[(8R)-8-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-8-oxo-7,9-d 3-[(8R)-8-[[(2S,5R)-5-(5-methyl-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	230	0.23	Functional ≤ 10μM
Z50658-1-O	Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other	Other	700	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	200	0.23	Functional ≤ 10μM
Z50658	Z50658	Human Immunodeficiency Virus 2	330	0.23	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	12.29	-29.31	1	13	0	161	578.511	12	↓ MOL2 SDF SMILES Flexibase

44018296

Analogs

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Popular Name: 3-[(8S)-8-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-8-oxo-7,9-d 3-[(8S)-8-[[(2S,5R)-5-(5-methyl-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	230	0.23	Functional ≤ 10μM
Z50658-1-O	Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other	Other	700	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	200	0.23	Functional ≤ 10μM
Z50658	Z50658	Human Immunodeficiency Virus 2	330	0.23	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	12.28	-32.52	1	13	0	161	578.511	12	↓ MOL2 SDF SMILES Flexibase

6729023

Analogs

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Popular Name: 1-(2,5-dimethylphenyl)-6-methyl-pyrimidine-2,4-dione 1-(2,5-dimethylphenyl)-6-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.13	5.92	-10.3	1	4	0	55	230.267	1	↓ MOL2 SDF SMILES Flexibase

44018458

Analogs

43379988
43379990

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(2,4,5-trimethyl-3,6-dioxo-cyclohex 1-[(2R,4S,5R)-4-hydroxy-5-(hydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.41	-0.61	-21.19	3	9	0	139	376.365	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.05	-3.04	-61.33	2	9	-1	142	375.357	3	↓ MOL2 SDF SMILES Flexibase

7449900

Analogs

16583047

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.25	10.58	-13.56	2	8	0	113	405.476	10	↓ MOL2 SDF SMILES Flexibase

7450089

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.09	-1.12	-13.41	3	8	0	124	329.378	9	↓ MOL2 SDF SMILES Flexibase

7451004

Analogs

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Popular Name: 6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethyl-pyrimidine-2,4-dione 6-amino-1-benzyl-5-(2-benzylsulf…

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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	0.7	-11.1	2	6	0	87	409.511	8	↓ MOL2 SDF SMILES Flexibase

7451055

Analogs

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Popular Name: 6-amino-5-(2-benzylsulfanylacetyl)-1-propyl-pyrimidine-2,4-dione 6-amino-5-(2-benzylsulfanylacety…

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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)	1.45	-1.79	-10.81	3	6	0	97	333.413	7	↓ MOL2 SDF SMILES Flexibase

8486699

Analogs

7670978

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Popular Name: N-(6-amino-1-benzyl-2,4-dioxo-pyrimidin-5-yl)-N-(3-methoxypropyl)benzamide N-(6-amino-1-benzyl-2,4-dioxo-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)	1.91	6.92	-17.77	3	8	0	110	408.458	8	↓ MOL2 SDF SMILES Flexibase

8980448

Analogs

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Popular Name: N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-2,4-dioxo-pyrimidine-5-sulfonamide N-[2-(2-fluorophenoxy)ethyl]-N,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)	0.50	-1.7	-15.82	0	8	0	90	371.39	6	↓ MOL2 SDF SMILES Flexibase

40024448

Analogs

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Popular Name: (E)-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)prop-2-enam (E)-N-[(R)-cyclopropyl-(4-methox…

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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)	1.55	7.77	-16.1	1	7	0	82	369.421	6	↓ MOL2 SDF SMILES Flexibase

40024449

Analogs

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Popular Name: (E)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)prop-2-enam (E)-N-[(S)-cyclopropyl-(4-methox…

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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)	1.55	8.29	-15.97	1	7	0	82	369.421	6	↓ MOL2 SDF SMILES Flexibase

9284338

Analogs

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Popular Name: [2-(4-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] [2-(4-amino-1,3-dimethyl-2,6-dio…

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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)	0.66	3.48	-23.38	2	13	0	170	477.437	8	↓ MOL2 SDF SMILES Flexibase

40129590

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.07	4.89	-25.67	3	10	0	137	404.423	9	↓ MOL2 SDF SMILES Flexibase

10497369

Analogs

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Popular Name: (1,3-dimethyl-2,6-dioxo-pyrimidin-4-yl)methyl (1,3-dimethyl-2,6-dioxo-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)	3.26	0.73	-15.1	0	7	0	83	393.443	4	↓ MOL2 SDF SMILES Flexibase

10497394

Analogs

10536938

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Popular Name: 2-[(1,3-dimethyl-2,6-dioxo-pyrimidin-4-yl)methyl]-2,4-diazaspiro[4.4]nonane-1,3-dione 2-[(1,3-dimethyl-2,6-dioxo-pyrim…

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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)	-0.20	-1.99	-12	1	8	0	93	306.322	2	↓ MOL2 SDF SMILES Flexibase

10497443

Analogs

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Popular Name: 1,3-dimethyl-6-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dion 1,3-dimethyl-6-[[5-[(3-methylphe…

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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)	1.59	-1.99	-15.22	0	8	0	92	374.422	6	↓ MOL2 SDF SMILES Flexibase

10497464

Analogs

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Popular Name: 6-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-dimethyl-pyrimidine-2,4-dione 6-[[5-(4-fluorophenyl)-1,3,4-oxa…

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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)	2.05	-1.27	-12.72	0	7	0	82	348.359	4	↓ MOL2 SDF SMILES Flexibase

10497485

Analogs

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Popular Name: 1,3-dimethyl-6-[[2-oxo-5-(trifluoromethyl)-1-pyridyl]methyl]pyrimidine-2,4-dione 1,3-dimethyl-6-[[2-oxo-5-(triflu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	3.12	-14.94	0	6	0	66	315.251	3	↓ MOL2 SDF SMILES Flexibase

10497552

Analogs

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Popular Name: (1,3-dimethyl-2,6-dioxo-pyrimidin-4-yl)methyl (1,3-dimethyl-2,6-dioxo-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)	4.80	1.32	-17.1	0	7	0	83	487.943	5	↓ MOL2 SDF SMILES Flexibase

10497572

Analogs

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Popular Name: 1,3-dimethyl-6-[(5-phenyltetrazol-2-yl)methyl]pyrimidine-2,4-dione 1,3-dimethyl-6-[(5-phenyltetrazo…

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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)	0.79	5.78	-15.37	0	8	0	88	298.306	3	↓ MOL2 SDF SMILES Flexibase

10497659

Analogs

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Popular Name: 6-amino-5-[2-[7-(4-chlorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetyl]- 6-amino-5-[2-[7-(4-chlorophenyl)…

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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)	2.29	-0.14	-18.2	2	9	0	122	485.953	6	↓ MOL2 SDF SMILES Flexibase

10497670

Analogs

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Popular Name: 6-[[7-(4-chlorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]-1,3-dimeth 6-[[7-(4-chlorophenyl)-5-oxo-9-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	-0.32	-23.06	0	7	0	78	414.874	3	↓ MOL2 SDF SMILES Flexibase

10497678

Analogs

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Popular Name: 6-amino-3-methyl-5-[2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetyl 6-amino-3-methyl-5-[2-[5-oxo-7-(…

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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	0.29	-17.46	2	9	0	122	465.535	6	↓ MOL2 SDF SMILES Flexibase

10497689

Analogs

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Popular Name: 1,3-dimethyl-6-[[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]pyrim 1,3-dimethyl-6-[[5-oxo-7-(p-toly…

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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)	2.34	0.15	-23.44	0	7	0	78	394.456	3	↓ MOL2 SDF SMILES Flexibase

10497697

Analogs

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Popular Name: 6-amino-5-[2-[7-(4-fluorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetyl]- 6-amino-5-[2-[7-(4-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)	1.78	0.74	-18.7	2	9	0	122	469.498	6	↓ MOL2 SDF SMILES Flexibase

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