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ZINC Item

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61700703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dihydro-2H-quinolin-1-yl)-2-methyl-aniline 5-(3,4-dihydro-2H-quinolin-1-yl)…

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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)	4.11	8.2	-4.65	2	2	0	29	238.334	1	↓ MOL2 SDF SMILES Flexibase

61700753

Analogs

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Popular Name: 2-methyl-5-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]aniline 2-methyl-5-[(2S)-2-methyl-3,4-di…

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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)	4.44	8.77	-4.48	2	2	0	29	252.361	1	↓ MOL2 SDF SMILES Flexibase

61700754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]aniline 2-methyl-5-[(2R)-2-methyl-3,4-di…

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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)	4.44	8.58	-4.5	2	2	0	29	252.361	1	↓ MOL2 SDF SMILES Flexibase

61700765

Analogs

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Popular Name: 2-methyl-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)aniline 2-methyl-5-(6-methyl-3,4-dihydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.53	8.88	-4.7	2	2	0	29	252.361	1	↓ MOL2 SDF SMILES Flexibase

35631175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-fluoro-6-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1R)-1-[2-fluoro-6-[(2R)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	8.44	-6.4	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-fluoro-6-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1R)-1-[2-fluoro-6-[(2S)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	8.62	-5.89	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-fluoro-6-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1S)-1-[2-fluoro-6-[(2R)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	8.33	-5.86	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-fluoro-6-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1S)-1-[2-fluoro-6-[(2S)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	8.59	-6.57	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1R)-1-[4-[(2R)-2-methyl-3,4-dih…

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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)	4.14	8.18	-4.73	1	2	0	23	267.372	2	↓ MOL2 SDF SMILES Flexibase

35631180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1R)-1-[4-[(2S)-2-methyl-3,4-dih…

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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)	4.14	8.37	-4.9	1	2	0	23	267.372	2	↓ MOL2 SDF SMILES Flexibase

35631181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1S)-1-[4-[(2R)-2-methyl-3,4-dih…

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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)	4.14	8.22	-4.94	1	2	0	23	267.372	2	↓ MOL2 SDF SMILES Flexibase

35631182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1S)-1-[4-[(2S)-2-methyl-3,4-dih…

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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)	4.14	8.4	-4.69	1	2	0	23	267.372	2	↓ MOL2 SDF SMILES Flexibase

35631183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-fluoro-2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1R)-1-[5-fluoro-2-[(2R)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	8.17	-4.76	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-fluoro-2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1R)-1-[5-fluoro-2-[(2S)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	8.34	-3.82	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-fluoro-2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1S)-1-[5-fluoro-2-[(2R)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	8.2	-3.85	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-fluoro-2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1S)-1-[5-fluoro-2-[(2S)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	8.38	-4.83	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-fluoro-4-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1R)-1-[3-fluoro-4-[(2R)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	8.29	-6.44	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-fluoro-4-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1R)-1-[3-fluoro-4-[(2S)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	8.44	-6.23	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-fluoro-4-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1S)-1-[3-fluoro-4-[(2R)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	8.33	-6.66	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631190

Analogs

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Popular Name: (1S)-1-[3-fluoro-4-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol (1S)-1-[3-fluoro-4-[(2S)-2-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	8.48	-6.46	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-phenyl]ethanol (1S)-1-[2-(3,4-dihydro-2H-quinol…

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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	8.12	-6.79	1	2	0	23	271.335	2	↓ MOL2 SDF SMILES Flexibase

35631425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-phenyl]ethanol (1R)-1-[2-(3,4-dihydro-2H-quinol…

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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	8.1	-6.09	1	2	0	23	271.335	2	↓ MOL2 SDF SMILES Flexibase

35631426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanol (1S)-1-[4-(3,4-dihydro-2H-quinol…

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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)	3.81	7.74	-5.67	1	2	0	23	253.345	2	↓ MOL2 SDF SMILES Flexibase

35631427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanol (1R)-1-[4-(3,4-dihydro-2H-quinol…

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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)	3.81	7.71	-5.82	1	2	0	23	253.345	2	↓ MOL2 SDF SMILES Flexibase

35631428

Analogs

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Popular Name: (1S)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-5-fluoro-phenyl]ethanol (1S)-1-[2-(3,4-dihydro-2H-quinol…

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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)	3.90	7.78	-4.1	1	2	0	23	271.335	2	↓ MOL2 SDF SMILES Flexibase

35631429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-(3,4-dihydro-2H-quinolin-1-yl)-5-fluoro-phenyl]ethanol (1R)-1-[2-(3,4-dihydro-2H-quinol…

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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)	3.90	7.75	-4.16	1	2	0	23	271.335	2	↓ MOL2 SDF SMILES Flexibase

35631430

Analogs

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Popular Name: (1S)-1-[4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluoro-phenyl]ethanol (1S)-1-[4-(3,4-dihydro-2H-quinol…

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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)	3.90	7.9	-6.45	1	2	0	23	271.335	2	↓ MOL2 SDF SMILES Flexibase

35631431

Analogs

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Popular Name: (1R)-1-[4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluoro-phenyl]ethanol (1R)-1-[4-(3,4-dihydro-2H-quinol…

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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)	3.90	7.85	-6.37	1	2	0	23	271.335	2	↓ MOL2 SDF SMILES Flexibase

35631458

Analogs

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Popular Name: (1R)-1-[2-fluoro-6-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanol (1R)-1-[2-fluoro-6-(6-methyl-3,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	8.76	-6.04	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631459

Analogs

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Popular Name: (1S)-1-[2-fluoro-6-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanol (1S)-1-[2-fluoro-6-(6-methyl-3,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	8.79	-6.8	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631460

Analogs

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Popular Name: (1R)-1-[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanol (1R)-1-[4-(6-methyl-3,4-dihydro-…

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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)	4.24	8.48	-5.11	1	2	0	23	267.372	2	↓ MOL2 SDF SMILES Flexibase

35631461

Analogs

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Popular Name: (1S)-1-[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanol (1S)-1-[4-(6-methyl-3,4-dihydro-…

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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)	4.24	8.51	-4.92	1	2	0	23	267.372	2	↓ MOL2 SDF SMILES Flexibase

35631462

Analogs

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Popular Name: (1R)-1-[5-fluoro-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanol (1R)-1-[5-fluoro-2-(6-methyl-3,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	8.5	-3.99	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631463

Analogs

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Popular Name: (1S)-1-[5-fluoro-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanol (1S)-1-[5-fluoro-2-(6-methyl-3,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	8.56	-5.08	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631464

Analogs

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Popular Name: (1R)-1-[3-fluoro-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanol (1R)-1-[3-fluoro-4-(6-methyl-3,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	8.62	-6.61	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

35631465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-fluoro-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanol (1S)-1-[3-fluoro-4-(6-methyl-3,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	8.64	-6.58	1	2	0	23	285.362	2	↓ MOL2 SDF SMILES Flexibase

52840077

Analogs

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Popular Name: 2-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-aniline 2-(3,4-dihydro-2H-quinolin-1-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	8.59	-5.86	2	5	0	75	269.304	2	↓ MOL2 SDF SMILES Flexibase

52840115

Analogs

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Popular Name: 2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-5-nitro-aniline 2-[(2R)-2-methyl-3,4-dihydro-2H-…

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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	8.87	-5.6	2	5	0	75	283.331	2	↓ MOL2 SDF SMILES Flexibase

52840116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-5-nitro-aniline 2-[(2S)-2-methyl-3,4-dihydro-2H-…

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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	9.14	-5.55	2	5	0	75	283.331	2	↓ MOL2 SDF SMILES Flexibase

52840119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-5-nitro-aniline 2-(6-methyl-3,4-dihydro-2H-quino…

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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)	4.04	9.26	-5.82	2	5	0	75	283.331	2	↓ MOL2 SDF SMILES Flexibase

52856549

Analogs

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Popular Name: [5-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)phenyl]methanamine [5-chloro-2-(3,4-dihydro-2H-quin…

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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)	4.04	8.24	-38.52	3	2	1	31	273.787	2	↓ MOL2 SDF SMILES Flexibase

52859965

Analogs

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Popular Name: 5-chloro-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzamidine 5-chloro-2-(6-methyl-3,4-dihydro…

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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)	3.66	8.58	-30.25	4	3	1	55	300.813	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	9.48	-4.71	3	3	0	53	299.805	2	↓ MOL2 SDF SMILES Flexibase

52859983

Analogs

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Popular Name: 5-chloro-2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]benzamidine 5-chloro-2-[(2R)-2-methyl-3,4-di…

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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)	3.57	8.31	-31.22	4	3	1	55	300.813	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	9.12	-4.58	3	3	0	53	299.805	2	↓ MOL2 SDF SMILES Flexibase

52859984

Analogs

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Popular Name: 5-chloro-2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]benzamidine 5-chloro-2-[(2S)-2-methyl-3,4-di…

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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)	3.57	8.43	-30.35	4	3	1	55	300.813	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	9.37	-4	3	3	0	53	299.805	2	↓ MOL2 SDF SMILES Flexibase

52860005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzamidine 5-chloro-2-(3,4-dihydro-2H-quino…

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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	7.92	-30.22	4	3	1	55	286.786	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	8.82	-4.6	3	3	0	53	285.778	2	↓ MOL2 SDF SMILES Flexibase

52860505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-N'-hydroxy-benzamidine 5-chloro-2-(3,4-dihydro-2H-quino…

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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	6.83	-4.84	3	4	0	62	301.777	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	6.77	-30.85	4	4	1	63	302.785	2	↓ MOL2 SDF SMILES Flexibase

52903814

Analogs

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Popular Name: 2-chloro-6-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]benzenecarbothioamide 2-chloro-6-[(2R)-2-methyl-3,4-di…

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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)	4.96	9.78	-9.87	2	2	0	29	316.857	2	↓ MOL2 SDF SMILES Flexibase

52903816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]benzenecarbothioamide 2-chloro-6-[(2S)-2-methyl-3,4-di…

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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)	4.96	10	-12.74	2	2	0	29	316.857	2	↓ MOL2 SDF SMILES Flexibase

52904124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(3,4-dihydro-2H-quinolin-1-yl)-N'-hydroxy-benzamidine 2-chloro-6-(3,4-dihydro-2H-quino…

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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	6.42	-7.73	3	4	0	62	301.777	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	6.44	-28.24	4	4	1	63	302.785	2	↓ MOL2 SDF SMILES Flexibase

52904277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide 2-chloro-6-(3,4-dihydro-2H-quino…

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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	9.46	-13.02	2	2	0	29	302.83	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

Structural Results Found: (before additional filtering)

SQL Query Was

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 = 5419 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">
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