ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

71552165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclohexane-1,4-diamine N1-[4-(3,3,3-trifluoropropyl)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)	2.02	6.67	-46.91	4	4	1	65	289.325	5	↓ MOL2 SDF SMILES Flexibase

11814016

Analogs

11814018

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclohexyl-methyl-amino)-5-[(1R)-1-(dimethylsulfamoylamino)ethyl]-4-methyl-pyrimidine 2-(cyclohexyl-methyl-amino)-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)	2.58	-4.56	-12.83	1	7	0	78	355.508	6	↓ MOL2 SDF SMILES Flexibase

11814018

Analogs

11814016

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclohexyl-methyl-amino)-5-[(1S)-1-(dimethylsulfamoylamino)ethyl]-4-methyl-pyrimidine 2-(cyclohexyl-methyl-amino)-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)	2.58	-4.61	-11.09	1	7	0	78	355.508	6	↓ MOL2 SDF SMILES Flexibase

11817052

Analogs

11817053

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[2-(cyclohexyl-methyl-amino)-4-methyl-pyrimidin-5-yl]ethyl]propanamide N-[(1S)-1-[2-(cyclohexyl-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)	3.40	-0.44	-9.42	1	5	0	58	304.438	5	↓ MOL2 SDF SMILES Flexibase

11817053

Analogs

11817052

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[2-(cyclohexyl-methyl-amino)-4-methyl-pyrimidin-5-yl]ethyl]propanamide N-[(1R)-1-[2-(cyclohexyl-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)	3.40	-0.45	-9.41	1	5	0	58	304.438	5	↓ MOL2 SDF SMILES Flexibase

11817091

Analogs

11817092

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[2-(cyclohexyl-methyl-amino)-4-methyl-pyrimidin-5-yl]ethyl]-3-methylsulfanyl-propanamide N-[(1S)-1-[2-(cyclohexyl-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)	3.31	-0.82	-8.82	1	5	0	58	350.532	7	↓ MOL2 SDF SMILES Flexibase

11817092

Analogs

11817091

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[2-(cyclohexyl-methyl-amino)-4-methyl-pyrimidin-5-yl]ethyl]-3-methylsulfanyl-propanamide N-[(1R)-1-[2-(cyclohexyl-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)	3.31	-0.82	-8.76	1	5	0	58	350.532	7	↓ MOL2 SDF SMILES Flexibase

12228326

Analogs

12228339
12385434
12385435

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[2-(cyclohexyl-methyl-amino)-4-methyl-pyrimidin-5-yl]ethyl]-2-methyl-propanamide N-[(1S)-1-[2-(cyclohexyl-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)	3.64	-0.07	-8.97	1	5	0	58	318.465	5	↓ MOL2 SDF SMILES Flexibase

12228339

Analogs

12385434
12385435
12228326

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[2-(cyclohexyl-methyl-amino)-4-methyl-pyrimidin-5-yl]ethyl]-2-methyl-propanamide N-[(1R)-1-[2-(cyclohexyl-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)	3.64	-0.07	-8.87	1	5	0	58	318.465	5	↓ MOL2 SDF SMILES Flexibase

24985399

Analogs

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Popular Name: N-cyclohexyl-4-(trifluoromethyl)pyrimidin-2-amine N-cyclohexyl-4-(trifluoromethyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	7.63	-5.38	1	3	0	38	245.248	3	↓ MOL2 SDF SMILES Flexibase

69675088

Analogs

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Popular Name: N2-[(1S,2R,4R)-2,4-dimethylcyclohexyl]pyrimidine-2,5-diamine N2-[(1S,2R,4R)-2,4-dimethylcyclo…

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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)	2.39	6.13	-5.14	3	4	0	64	220.32	2	↓ MOL2 SDF SMILES Flexibase

69675091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,2R,4S)-2,4-dimethylcyclohexyl]pyrimidine-2,5-diamine N2-[(1S,2R,4S)-2,4-dimethylcyclo…

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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)	2.39	5.5	-5.42	3	4	0	64	220.32	2	↓ MOL2 SDF SMILES Flexibase

69675094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,2R,4R)-2,4-dimethylcyclohexyl]pyrimidine-2,5-diamine N2-[(1R,2R,4R)-2,4-dimethylcyclo…

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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)	2.39	5.82	-5.32	3	4	0	64	220.32	2	↓ MOL2 SDF SMILES Flexibase

69675096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,2R,4S)-2,4-dimethylcyclohexyl]pyrimidine-2,5-diamine N2-[(1R,2R,4S)-2,4-dimethylcyclo…

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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)	2.39	5.59	-5.31	3	4	0	64	220.32	2	↓ MOL2 SDF SMILES Flexibase

69676617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-4-methyl-pyrimidin-2-amine N-[(1R,2S,4S)-2,4-dimethylcycloh…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	8.86	-4.97	1	3	0	38	219.332	2	↓ MOL2 SDF SMILES Flexibase

69676621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-4-methyl-pyrimidin-2-amine N-[(1S,2S,4S)-2,4-dimethylcycloh…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	8.57	-5.14	1	3	0	38	219.332	2	↓ MOL2 SDF SMILES Flexibase

69676625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-4-methyl-pyrimidin-2-amine N-[(1R,2S,4R)-2,4-dimethylcycloh…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	8.23	-5.22	1	3	0	38	219.332	2	↓ MOL2 SDF SMILES Flexibase

69676630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-4-methyl-pyrimidin-2-amine N-[(1S,2S,4R)-2,4-dimethylcycloh…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	8.33	-5.13	1	3	0	38	219.332	2	↓ MOL2 SDF SMILES Flexibase

69676632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]pyrimidin-2-amine N-[(1S,2R,4R)-2,4-dimethylcycloh…

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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)	2.55	8.25	-4.75	1	3	0	38	205.305	2	↓ MOL2 SDF SMILES Flexibase

69676639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]pyrimidin-2-amine N-[(1S,2R,4S)-2,4-dimethylcycloh…

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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)	2.55	7.62	-5.02	1	3	0	38	205.305	2	↓ MOL2 SDF SMILES Flexibase

69676642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]pyrimidin-2-amine N-[(1R,2R,4R)-2,4-dimethylcycloh…

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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)	2.55	7.95	-4.93	1	3	0	38	205.305	2	↓ MOL2 SDF SMILES Flexibase

69676645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]pyrimidin-2-amine N-[(1R,2R,4S)-2,4-dimethylcycloh…

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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)	2.55	7.72	-4.92	1	3	0	38	205.305	2	↓ MOL2 SDF SMILES Flexibase

69676800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-5-methyl-pyrimidin-2-amine N-[(1R,2S,4S)-2,4-dimethylcycloh…

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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)	3.03	8.88	-4.54	1	3	0	38	219.332	2	↓ MOL2 SDF SMILES Flexibase

69676802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-5-methyl-pyrimidin-2-amine N-[(1S,2S,4S)-2,4-dimethylcycloh…

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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)	3.03	8.59	-4.66	1	3	0	38	219.332	2	↓ MOL2 SDF SMILES Flexibase

69676806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-5-methyl-pyrimidin-2-amine N-[(1R,2S,4R)-2,4-dimethylcycloh…

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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)	3.03	8.25	-4.78	1	3	0	38	219.332	2	↓ MOL2 SDF SMILES Flexibase

69676811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-5-methyl-pyrimidin-2-amine N-[(1S,2S,4R)-2,4-dimethylcycloh…

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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)	3.03	8.35	-4.69	1	3	0	38	219.332	2	↓ MOL2 SDF SMILES Flexibase

67119485

Analogs

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Popular Name: 4-[(5-bromopyrimidin-2-yl)amino]cyclohexanol 4-[(5-bromopyrimidin-2-yl)amino]…

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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)	1.85	3.81	-5.31	2	4	0	58	272.146	2	↓ MOL2 SDF SMILES Flexibase

67119567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(1S,2R)-2-methylcyclohexyl]pyrimidin-2-amine 5-bromo-N-[(1S,2R)-2-methylcyclo…

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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)	3.71	8.23	-2.91	1	3	0	38	270.174	2	↓ MOL2 SDF SMILES Flexibase

67119568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(1S,2S)-2-methylcyclohexyl]pyrimidin-2-amine 5-bromo-N-[(1S,2S)-2-methylcyclo…

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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)	3.71	7.93	-3	1	3	0	38	270.174	2	↓ MOL2 SDF SMILES Flexibase

67119569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(1R,2R)-2-methylcyclohexyl]pyrimidin-2-amine 5-bromo-N-[(1R,2R)-2-methylcyclo…

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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)	3.71	7.93	-3.01	1	3	0	38	270.174	2	↓ MOL2 SDF SMILES Flexibase

67119570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(1R,2S)-2-methylcyclohexyl]pyrimidin-2-amine 5-bromo-N-[(1R,2S)-2-methylcyclo…

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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)	3.71	8.23	-2.91	1	3	0	38	270.174	2	↓ MOL2 SDF SMILES Flexibase

67119576

Analogs

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Popular Name: 5-bromo-N-(4-methylcyclohexyl)pyrimidin-2-amine 5-bromo-N-(4-methylcyclohexyl)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)	3.24	7.76	-3.11	1	3	0	38	270.174	2	↓ MOL2 SDF SMILES Flexibase

67119670

Analogs

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Popular Name: 5-bromo-N-cyclohexyl-N-methyl-pyrimidin-2-amine 5-bromo-N-cyclohexyl-N-methyl-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)	3.83	9.02	-3.55	0	3	0	29	270.174	2	↓ MOL2 SDF SMILES Flexibase

67120307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(5-bromopyrimidin-2-yl)amino]cyclohexanol (1S,2R)-2-[(5-bromopyrimidin-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	4.17	-5.42	2	4	0	58	272.146	2	↓ MOL2 SDF SMILES Flexibase

67120308

Analogs

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Popular Name: (1S,2S)-2-[(5-bromopyrimidin-2-yl)amino]cyclohexanol (1S,2S)-2-[(5-bromopyrimidin-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	3.86	-5.47	2	4	0	58	272.146	2	↓ MOL2 SDF SMILES Flexibase

67120309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(5-bromopyrimidin-2-yl)amino]cyclohexanol (1R,2R)-2-[(5-bromopyrimidin-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	3.86	-5.49	2	4	0	58	272.146	2	↓ MOL2 SDF SMILES Flexibase

67120310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(5-bromopyrimidin-2-yl)amino]cyclohexanol (1R,2S)-2-[(5-bromopyrimidin-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	4.04	-4.68	2	4	0	58	272.146	2	↓ MOL2 SDF SMILES Flexibase

70113813

Analogs

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Popular Name: N-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-4,6-dimethyl-pyrimidin-2-amine N-[(1R,2S,4S)-2,4-dimethylcycloh…

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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)	3.42	9.46	-5.31	1	3	0	38	233.359	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	9.78	-25.86	2	3	1	39	234.367	2	↓ MOL2 SDF SMILES Flexibase

70113814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-4,6-dimethyl-pyrimidin-2-amine N-[(1S,2S,4S)-2,4-dimethylcycloh…

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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)	3.42	9.16	-5.4	1	3	0	38	233.359	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	9.48	-25.43	2	3	1	39	234.367	2	↓ MOL2 SDF SMILES Flexibase

70113815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-4,6-dimethyl-pyrimidin-2-amine N-[(1R,2S,4R)-2,4-dimethylcycloh…

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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)	3.42	8.83	-5.54	1	3	0	38	233.359	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	9.14	-25.56	2	3	1	39	234.367	2	↓ MOL2 SDF SMILES Flexibase

70113816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-4,6-dimethyl-pyrimidin-2-amine N-[(1S,2S,4R)-2,4-dimethylcycloh…

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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)	3.42	8.93	-5.38	1	3	0	38	233.359	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	9.24	-25.42	2	3	1	39	234.367	2	↓ MOL2 SDF SMILES Flexibase

70114225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-5-nitro-pyrimidin-2-amine N-[(1S,2R,4R)-2,4-dimethylcycloh…

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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	8.92	-4.21	1	6	0	84	250.302	3	↓ MOL2 SDF SMILES Flexibase

70114226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-5-nitro-pyrimidin-2-amine N-[(1S,2R,4S)-2,4-dimethylcycloh…

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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	8.3	-4.27	1	6	0	84	250.302	3	↓ MOL2 SDF SMILES Flexibase

70114227

Analogs

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Popular Name: N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-5-nitro-pyrimidin-2-amine N-[(1R,2R,4R)-2,4-dimethylcycloh…

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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	8.63	-4.26	1	6	0	84	250.302	3	↓ MOL2 SDF SMILES Flexibase

70114228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-5-nitro-pyrimidin-2-amine N-[(1R,2R,4S)-2,4-dimethylcycloh…

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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	8.4	-4.22	1	6	0	84	250.302	3	↓ MOL2 SDF SMILES Flexibase

70286612

Analogs

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Popular Name: 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexanecarboxylic 4-[[4-(trifluoromethyl)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)	2.29	8.13	-47.56	1	5	-1	78	288.249	4	↓ MOL2 SDF SMILES Flexibase

37251512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-2-amine N-[(1S,3R)-3-methylcyclohexyl]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)	2.31	7.17	-5.16	1	3	0	38	191.278	2	↓ MOL2 SDF SMILES Flexibase

37251514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,3S)-3-methylcyclohexyl]pyrimidin-2-amine N-[(1S,3S)-3-methylcyclohexyl]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)	2.31	7.48	-4.95	1	3	0	38	191.278	2	↓ MOL2 SDF SMILES Flexibase

37251516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,3R)-3-methylcyclohexyl]pyrimidin-2-amine N-[(1R,3R)-3-methylcyclohexyl]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)	2.31	7.48	-4.97	1	3	0	38	191.278	2	↓ MOL2 SDF SMILES Flexibase

37251518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,3S)-3-methylcyclohexyl]pyrimidin-2-amine N-[(1R,3S)-3-methylcyclohexyl]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)	2.31	7.17	-5.14	1	3	0	38	191.278	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 33565
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 = 33565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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": "33565"        

    });
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