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ZINC Item

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49627959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-(pyrimidin-2-ylsulfanyl…

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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)	2.61	8.6	-57.81	0	4	-1	66	271.321	5	↓ MOL2 SDF SMILES Flexibase

49627960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-(pyrimidin-2-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[4-(pyrimidin-2-ylsulfanyl…

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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)	2.84	8.75	-53.33	0	4	-1	66	271.321	5	↓ MOL2 SDF SMILES Flexibase

49627961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[4-methoxy-3-(pyrimidin-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)	2.82	8.11	-54.97	0	5	-1	75	301.347	6	↓ MOL2 SDF SMILES Flexibase

49627962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-methoxy-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-methoxy-5-(pyrimidin-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)	2.64	8.1	-59.58	0	5	-1	75	301.347	6	↓ MOL2 SDF SMILES Flexibase

49627963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-fluoro-4-(pyrimidin-2-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[3-fluoro-4-(pyrimidin-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)	2.93	8.77	-53.02	0	4	-1	66	289.311	5	↓ MOL2 SDF SMILES Flexibase

49627964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-(pyrimidin-2-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[3-(pyrimidin-2-ylsulfanyl…

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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)	2.81	8.75	-54.22	0	4	-1	66	271.321	5	↓ MOL2 SDF SMILES Flexibase

49627965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-fluoro-2-(pyrimidin-2-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[5-fluoro-2-(pyrimidin-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)	2.75	8.67	-55.43	0	4	-1	66	289.311	5	↓ MOL2 SDF SMILES Flexibase

49627966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-fluoro-5-(pyrimidin-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)	2.75	8.79	-55.9	0	4	-1	66	289.311	5	↓ MOL2 SDF SMILES Flexibase

49628117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(4,6-diaminopyrimidin-…

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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	6.11	-58.29	4	6	-1	118	301.351	5	↓ MOL2 SDF SMILES Flexibase

49628118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(4,6-diaminopyrimidin-…

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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	6.26	-53.66	4	6	-1	118	301.351	5	↓ MOL2 SDF SMILES Flexibase

49628119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(4,6-diaminopyrimidin-…

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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)	2.46	6.24	-54.51	4	6	-1	118	301.351	5	↓ MOL2 SDF SMILES Flexibase

49628143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(5-methylpyrimidin-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)	3.09	9.24	-57.61	0	4	-1	66	285.348	5	↓ MOL2 SDF SMILES Flexibase

49628144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(5-methylpyrimidin-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)	3.32	9.38	-52.94	0	4	-1	66	285.348	5	↓ MOL2 SDF SMILES Flexibase

49628145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-fluoro-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-fluoro-4-[(5-methylpyri…

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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)	3.41	9.41	-52.6	0	4	-1	66	303.338	5	↓ MOL2 SDF SMILES Flexibase

49628146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(5-methylpyrimidin-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)	3.29	9.38	-53.83	0	4	-1	66	285.348	5	↓ MOL2 SDF SMILES Flexibase

49628147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-fluoro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[5-fluoro-2-[(5-methylpyri…

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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)	3.23	9.31	-55.22	0	4	-1	66	303.338	5	↓ MOL2 SDF SMILES Flexibase

49628148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-fluoro-5-[(5-methylpyri…

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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)	3.23	9.42	-55.46	0	4	-1	66	303.338	5	↓ MOL2 SDF SMILES Flexibase

5781424

Analogs

16997990
16997995
5734089

Draw Identity 99% 90% 80% 70%

Popular Name: 2-benzylsulfanyl-N-butylideneamino-pyrimidin-4-amine 2-benzylsulfanyl-N-butylideneami…

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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)	4.34	-1.15	-11.09	1	4	0	50	286.404	7	↓ MOL2 SDF SMILES Flexibase

6730318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-(o-tolylmethylsulfanyl)pyrimidine 4-methyl-2-(o-tolylmethylsulfany…

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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)	3.70	0	-7.63	0	2	0	25	230.336	3	↓ MOL2 SDF SMILES Flexibase

53618549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-2-phenyl-2-pyrimidin-2-ylsulfanyl-ethanamine (2R)-N-methyl-2-phenyl-2-pyrimid…

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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)	2.64	6.89	-41.72	2	3	1	42	246.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.45	-6.96	1	3	0	38	245.351	5	↓ MOL2 SDF SMILES Flexibase

53618552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-2-phenyl-2-pyrimidin-2-ylsulfanyl-ethanamine (2S)-N-methyl-2-phenyl-2-pyrimid…

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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)	2.64	6.9	-41.69	2	3	1	42	246.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.56	-7.26	1	3	0	38	245.351	5	↓ MOL2 SDF SMILES Flexibase

53623721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenyl-ethanamine (2R)-N-methyl-2-(4-methylpyrimid…

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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)	3.08	7.5	-41.6	2	3	1	42	260.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	6.23	-7.42	1	3	0	38	259.378	5	↓ MOL2 SDF SMILES Flexibase

53623722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenyl-ethanamine (2S)-N-methyl-2-(4-methylpyrimid…

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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)	3.08	7.5	-41.68	2	3	1	42	260.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	6.1	-7.06	1	3	0	38	259.378	5	↓ MOL2 SDF SMILES Flexibase

53624053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methyl-2-phenyl-ethanamine (2R)-2-(4,6-dimethylpyrimidin-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)	3.52	8.09	-41.49	2	3	1	42	274.413	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	6.83	-7.59	1	3	0	38	273.405	5	↓ MOL2 SDF SMILES Flexibase

53624054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methyl-2-phenyl-ethanamine (2S)-2-(4,6-dimethylpyrimidin-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)	3.52	8.08	-41.5	2	3	1	42	274.413	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	6.68	-7.22	1	3	0	38	273.405	5	↓ MOL2 SDF SMILES Flexibase

53647884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-2-(5-methylpyrimidin-2-yl)sulfanyl-2-phenyl-ethanamine (2R)-N-methyl-2-(5-methylpyrimid…

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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)	3.12	7.53	-41.29	2	3	1	42	260.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	6.26	-6.96	1	3	0	38	259.378	5	↓ MOL2 SDF SMILES Flexibase

53647885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-2-(5-methylpyrimidin-2-yl)sulfanyl-2-phenyl-ethanamine (2S)-N-methyl-2-(5-methylpyrimid…

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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)	3.12	7.53	-41.3	2	3	1	42	260.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	6.13	-6.6	1	3	0	38	259.378	5	↓ MOL2 SDF SMILES Flexibase

36964711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-(pyrimidin-2-ylsulfanylmethyl)aniline 3-bromo-2-(pyrimidin-2-ylsulfany…

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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)	3.06	5.39	-8.7	2	3	0	52	296.193	3	↓ MOL2 SDF SMILES Flexibase

36964983

Analogs

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Popular Name: 2-[(4-chloro-3-nitro-phenyl)methylsulfanyl]pyrimidine 2-[(4-chloro-3-nitro-phenyl)meth…

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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)	3.43	8	-12.09	0	5	0	72	281.724	4	↓ MOL2 SDF SMILES Flexibase

37066048

Analogs

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Popular Name: 4-ethoxy-3-(pyrimidin-2-ylsulfanylmethyl)aniline 4-ethoxy-3-(pyrimidin-2-ylsulfan…

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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	5.06	-10.08	2	4	0	61	261.35	5	↓ MOL2 SDF SMILES Flexibase

13424483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Chloro-2-(4-chloro-benzylsulfanyl)-6-methyl-pyrimidine 4-Chloro-2-(4-chloro-benzylsulfa…

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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)	5.00	8.5	-5.58	0	2	0	26	285.199	3	↓ MOL2 SDF SMILES Flexibase

13424484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-Chloro-benzylsulfanyl)-6-methyl-pyrimidine-4-thiol 2-(4-Chloro-benzylsulfanyl)-6-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)	4.72	8.57	-41.49	0	2	-1	26	281.813	3	↓ MOL2 SDF SMILES Flexibase

58309117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-[(4-isopropoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile 4-amino-2-[(4-isopropoxyphenyl)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)	3.22	6.92	-7.5	2	5	0	85	300.387	5	↓ MOL2 SDF SMILES Flexibase

538794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-[(3-nitrobenzyl)thio]pyrimidine-5-carboxylic-acid-ethyl-ester 4-amino-2-[(3-nitrobenzyl)thio]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)	2.81	-0.54	-11.22	2	8	0	123	334.357	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	-0.35	-44.72	3	8	1	125	335.365	7	↓ MOL2 SDF SMILES Flexibase

1383215

Analogs

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Popular Name: 2-[(4-methoxybenzyl)sulfanyl]-N-methyl-6-[(methylsulfanyl)methyl]-4-pyrimidinamine 2-[(4-methoxybenzyl)sulfanyl]-N-…

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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)	4.07	-2.29	-9.8	1	4	0	47	321.471	7	↓ MOL2 SDF SMILES Flexibase

14234301

Analogs

25384449
25384454

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-pentanoyl-benzohydrazide 4-[(4,6-dimethylpyrimidin-2-yl)s…

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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)	3.96	8.27	-14.01	2	6	0	84	372.494	8	↓ MOL2 SDF SMILES Flexibase

5198509

Analogs

11391964
42944034
42944036
42944038
42944040

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine 2-[(4-fluorophenyl)methylsulfany…

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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)	2.68	4.53	-7.99	4	4	0	78	250.302	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	4.81	-33.76	5	4	1	79	251.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	5.11	-104.09	6	4	2	80	252.318	3	↓ MOL2 SDF SMILES Flexibase

54914878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-[(2-isopropoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile 4-amino-2-[(2-isopropoxyphenyl)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)	3.17	6.99	-7.5	2	5	0	85	300.387	5	↓ MOL2 SDF SMILES Flexibase

54963769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(o-tolylmethylsulfanyl)pyrimidin-5-amine 2-(o-tolylmethylsulfanyl)pyrimid…

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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	5.3	-8.32	2	3	0	52	231.324	3	↓ MOL2 SDF SMILES Flexibase

54965313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(m-tolylmethylsulfanyl)pyrimidin-5-amine 2-(m-tolylmethylsulfanyl)pyrimid…

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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)	3.14	5.44	-8.36	2	3	0	52	231.324	3	↓ MOL2 SDF SMILES Flexibase

55019409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-phenyl-3-pyrimidin-2-ylsulfanyl-propan-1-amine (3R)-3-phenyl-3-pyrimidin-2-ylsu…

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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)	1.93	5.74	-48.25	3	3	1	53	246.359	5	↓ MOL2 SDF SMILES Flexibase

55019411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-phenyl-3-pyrimidin-2-ylsulfanyl-propan-1-amine (3S)-3-phenyl-3-pyrimidin-2-ylsu…

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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)	1.93	5.67	-48.43	3	3	1	53	246.359	5	↓ MOL2 SDF SMILES Flexibase

55019577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(5-methylpyrimidin-2-yl)sulfanyl-3-phenyl-propan-1-amine (3S)-3-(5-methylpyrimidin-2-yl)s…

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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)	2.41	6.3	-47.98	3	3	1	53	260.386	5	↓ MOL2 SDF SMILES Flexibase

55019579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(5-methylpyrimidin-2-yl)sulfanyl-3-phenyl-propan-1-amine (3R)-3-(5-methylpyrimidin-2-yl)s…

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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)	2.41	6.37	-48	3	3	1	53	260.386	5	↓ MOL2 SDF SMILES Flexibase

55019587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenyl-propan-1-amine (3S)-3-(4-methylpyrimidin-2-yl)s…

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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)	2.37	6.28	-48.39	3	3	1	53	260.386	5	↓ MOL2 SDF SMILES Flexibase

55019590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenyl-propan-1-amine (3R)-3-(4-methylpyrimidin-2-yl)s…

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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)	2.37	6.34	-48.35	3	3	1	53	260.386	5	↓ MOL2 SDF SMILES Flexibase

55019591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-phenyl-propan-1-amine (3S)-3-(4,6-dimethylpyrimidin-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)	2.81	6.87	-48.38	3	3	1	53	274.413	5	↓ MOL2 SDF SMILES Flexibase

55019593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-phenyl-propan-1-amine (3R)-3-(4,6-dimethylpyrimidin-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)	2.81	6.92	-48.36	3	3	1	53	274.413	5	↓ MOL2 SDF SMILES Flexibase

55022447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]-3-phenyl-propanenitrile (3S)-3-[(4-oxo-6-propyl-1H-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)	3.95	7.06	-50.29	0	4	-1	73	298.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	8.39	-21.1	1	4	0	70	299.399	6	↓ MOL2 SDF SMILES Flexibase

55022449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]-3-phenyl-propanenitrile (3R)-3-[(4-oxo-6-propyl-1H-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)	3.95	7.17	-49.91	0	4	-1	73	298.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	8.51	-20.68	1	4	0	70	299.399	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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