ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

63001079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-cyclohexyl-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-cyclohexyl-4-phenyl-4,5-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)	3.88	8.94	-26.32	2	2	1	26	261.414	3	↓ MOL2 SDF SMILES Flexibase

63001080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-cyclohexyl-4-phenyl-4,5-dihydrothiazol-2-amine (4S)-N-cyclohexyl-4-phenyl-4,5-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)	3.88	8.94	-26.27	2	2	1	26	261.414	3	↓ MOL2 SDF SMILES Flexibase

63001369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,2R,3R)-2,3-dimethylc…

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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)	4.36	9.85	-26.36	2	2	1	26	289.468	3	↓ MOL2 SDF SMILES Flexibase

63001370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,2R,3S)-2,3-dimethylc…

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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)	4.36	10.49	-26.3	2	2	1	26	289.468	3	↓ MOL2 SDF SMILES Flexibase

63001371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,2R,3R)-2,3-dimethylc…

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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)	4.36	9.96	-26.42	2	2	1	26	289.468	3	↓ MOL2 SDF SMILES Flexibase

63001372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,2R,3S)-2,3-dimethylc…

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Activity (Go SEA)

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)	4.36	10.18	-26.48	2	2	1	26	289.468	3	↓ MOL2 SDF SMILES Flexibase

63001444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2R)-2-methylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,2R)-2-methylcyclohex…

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Activity (Go SEA)

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)	4.12	10.01	-26.01	2	2	1	26	275.441	3	↓ MOL2 SDF SMILES Flexibase

63001445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2S)-2-methylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,2S)-2-methylcyclohex…

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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)	4.12	9.71	-26.23	2	2	1	26	275.441	3	↓ MOL2 SDF SMILES Flexibase

63001446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2R)-2-methylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,2R)-2-methylcyclohex…

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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)	4.12	9.71	-26.25	2	2	1	26	275.441	3	↓ MOL2 SDF SMILES Flexibase

63001447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2S)-2-methylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,2S)-2-methylcyclohex…

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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)	4.12	10.01	-26.05	2	2	1	26	275.441	3	↓ MOL2 SDF SMILES Flexibase

63001574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(4-methylcyclohexyl)-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-(4-methylcyclohexyl)-4-ph…

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Activity (Go SEA)

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	9.55	-26.63	2	2	1	26	275.441	3	↓ MOL2 SDF SMILES Flexibase

63001575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(4-methylcyclohexyl)-4-phenyl-4,5-dihydrothiazol-2-amine (4S)-N-(4-methylcyclohexyl)-4-ph…

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Activity (Go SEA)

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	9.86	-26.44	2	2	1	26	275.441	3	↓ MOL2 SDF SMILES Flexibase

63001832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,3R)-3-methylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,3R)-3-methylcyclohex…

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Activity (Go SEA)

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)	3.89	9.55	-26.54	2	2	1	26	275.441	3	↓ MOL2 SDF SMILES Flexibase

63001833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,3S)-3-methylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,3S)-3-methylcyclohex…

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Activity (Go SEA)

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)	3.89	9.86	-26.47	2	2	1	26	275.441	3	↓ MOL2 SDF SMILES Flexibase

63001834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,3R)-3-methylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,3R)-3-methylcyclohex…

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Activity (Go SEA)

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)	3.89	9.86	-26.48	2	2	1	26	275.441	3	↓ MOL2 SDF SMILES Flexibase

63001835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,3S)-3-methylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,3S)-3-methylcyclohex…

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Activity (Go SEA)

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)	3.89	9.55	-26.57	2	2	1	26	275.441	3	↓ MOL2 SDF SMILES Flexibase

63002212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2R)-2-ethylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,2R)-2-ethylcyclohexy…

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Activity (Go SEA)

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)	4.63	10.64	-26.43	2	2	1	26	289.468	4	↓ MOL2 SDF SMILES Flexibase

63002213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2S)-2-ethylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,2S)-2-ethylcyclohexy…

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Activity (Go SEA)

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)	4.63	10.36	-26.51	2	2	1	26	289.468	4	↓ MOL2 SDF SMILES Flexibase

63002214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2R)-2-ethylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,2R)-2-ethylcyclohexy…

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Activity (Go SEA)

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)	4.63	10.36	-26.49	2	2	1	26	289.468	4	↓ MOL2 SDF SMILES Flexibase

63002215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2S)-2-ethylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,2S)-2-ethylcyclohexy…

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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)	4.63	10.64	-26.43	2	2	1	26	289.468	4	↓ MOL2 SDF SMILES Flexibase

63002218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(4-ethylcyclohexyl)-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-(4-ethylcyclohexyl)-4-phe…

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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	10.51	-26.7	2	2	1	26	289.468	4	↓ MOL2 SDF SMILES Flexibase

63002219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(4-ethylcyclohexyl)-4-phenyl-4,5-dihydrothiazol-2-amine (4S)-N-(4-ethylcyclohexyl)-4-phe…

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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	10.52	-26.63	2	2	1	26	289.468	4	↓ MOL2 SDF SMILES Flexibase

63002482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-phenyl-N-(4-propylcyclohexyl)-4,5-dihydrothiazol-2-amine (4R)-4-phenyl-N-(4-propylcyclohe…

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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)	4.90	11.26	-26.7	2	2	1	26	303.495	5	↓ MOL2 SDF SMILES Flexibase

63002483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-phenyl-N-(4-propylcyclohexyl)-4,5-dihydrothiazol-2-amine (4S)-4-phenyl-N-(4-propylcyclohe…

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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)	4.90	10.96	-26.77	2	2	1	26	303.495	5	↓ MOL2 SDF SMILES Flexibase

63002813

Analogs

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Popular Name: (4R)-N-(1-methylcyclohexyl)-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-(1-methylcyclohexyl)-4-ph…

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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)	4.33	9.2	-25.49	2	2	1	26	275.441	3	↓ MOL2 SDF SMILES Flexibase

63002814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(1-methylcyclohexyl)-4-phenyl-4,5-dihydrothiazol-2-amine (4S)-N-(1-methylcyclohexyl)-4-ph…

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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)	4.33	9.21	-25.5	2	2	1	26	275.441	3	↓ MOL2 SDF SMILES Flexibase

70114493

Analogs

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Popular Name: (4R)-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,2R,4R)-2,4-dimethylc…

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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)	4.13	10.61	-26.27	2	2	1	26	289.468	3	↓ MOL2 SDF SMILES Flexibase

70114494

Analogs

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Popular Name: (4R)-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,2R,4S)-2,4-dimethylc…

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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)	4.13	9.98	-26.39	2	2	1	26	289.468	3	↓ MOL2 SDF SMILES Flexibase

70114495

Analogs

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Popular Name: (4R)-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,2R,4R)-2,4-dimethylc…

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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)	4.13	10.32	-26.52	2	2	1	26	289.468	3	↓ MOL2 SDF SMILES Flexibase

70114496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,2R,4S)-2,4-dimethylc…

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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)	4.13	10.09	-26.59	2	2	1	26	289.468	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 330837
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 = 330837 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=330837&filter.purchasability=annotated

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": "330837"        

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