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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

44241739

Analogs

6383295

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	3.45	7.44	-44	0	3	-1	29	254.404	1	↓ MOL2 SDF SMILES Flexibase

44241742

Analogs

6383295

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	3.45	7.12	-43.96	0	3	-1	29	254.404	1	↓ MOL2 SDF SMILES Flexibase

44241745

Analogs

6383295

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-o…

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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)	3.45	6.56	-43.59	0	3	-1	29	254.404	1	↓ MOL2 SDF SMILES Flexibase

44241749

Analogs

6383295

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3,4-thiadiazole-2-thiol 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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)	3.45	7.43	-44.02	0	3	-1	29	254.404	1	↓ MOL2 SDF SMILES Flexibase

7152898

Analogs

7152899
7152900
7152901

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl)su 1-(3,4,4a,5,6,7,8,8a-octahydro-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)	3.94	-3.67	-10.23	0	7	0	77	401.488	4	↓ MOL2 SDF SMILES Flexibase

7152899

Analogs

7152900
7152901
7152898

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl)su 1-(3,4,4a,5,6,7,8,8a-octahydro-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)	3.94	-3.43	-10.92	0	7	0	77	401.488	4	↓ MOL2 SDF SMILES Flexibase

7152900

Analogs

7152901
7152898
7152899

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl)su 1-(3,4,4a,5,6,7,8,8a-octahydro-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)	3.94	-3.4	-9.52	0	7	0	77	401.488	4	↓ MOL2 SDF SMILES Flexibase

7152901

Analogs

7152898
7152899

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl)su 1-(3,4,4a,5,6,7,8,8a-octahydro-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)	3.94	-3.66	-10.22	0	7	0	77	401.488	4	↓ MOL2 SDF SMILES Flexibase

7450699

Analogs

7450706
5075375
5075381
5075382

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromo-thiochromen-4-one 3-(3,4,4a,5,6,7,8,8a-octahydro-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)	5.45	-2.03	-7.97	0	2	0	20	378.335	1	↓ MOL2 SDF SMILES Flexibase

7450706

Analogs

5075375
5075381
5075382

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromo-thiochromen-4-one 3-(3,4,4a,5,6,7,8,8a-octahydro-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)	5.45	-2.22	-7.05	0	2	0	20	378.335	1	↓ MOL2 SDF SMILES Flexibase

44242293

Analogs

57533068
3296791
11293308

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(4aS,8aR)-3,4,4a,5,6,7,8,…

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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)	2.90	8.78	-46.16	0	5	-1	69	312.44	4	↓ MOL2 SDF SMILES Flexibase

44242296

Analogs

57533068
3296791
11293308

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	2.90	8.46	-46.31	0	5	-1	69	312.44	4	↓ MOL2 SDF SMILES Flexibase

44242298

Analogs

57533068
3296791
11293308

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(4aR,8aR)-3,4,4a,5,6,7,8,…

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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)	2.90	7.91	-45.57	0	5	-1	69	312.44	4	↓ MOL2 SDF SMILES Flexibase

44242300

Analogs

57533068
3296791
11293308

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic 2-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	2.90	8.78	-46.17	0	5	-1	69	312.44	4	↓ MOL2 SDF SMILES Flexibase

61701400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-aniline 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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	7.91	-2.28	2	2	0	29	244.382	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	8.24	-26.61	3	2	1	30	245.39	1	↓ MOL2 SDF SMILES Flexibase

61701401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-aniline 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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	7.63	-1.86	2	2	0	29	244.382	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	8.27	-25.3	3	2	1	30	245.39	1	↓ MOL2 SDF SMILES Flexibase

8980918

Analogs

8980922
8980925
8980931
12977544
12977546

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-(2-methyl-5-nitro-phenyl)sulfonyl-4-piperidyl]-metha 3,4,4a,5,6,7,8,8a-octahydro-2H-q…

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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	-3.38	-14.96	0	8	0	103	449.573	4	↓ MOL2 SDF SMILES Flexibase

8980922

Analogs

8980925
8980931
12977544
12977546
12977550

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-(2-methyl-5-nitro-phenyl)sulfonyl-4-piperidyl]-metha 3,4,4a,5,6,7,8,8a-octahydro-2H-q…

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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	-3.08	-16.54	0	8	0	103	449.573	4	↓ MOL2 SDF SMILES Flexibase

8980925

Analogs

8980931
12977544
12977546
12977550
8980918

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-(2-methyl-5-nitro-phenyl)sulfonyl-4-piperidyl]-metha 3,4,4a,5,6,7,8,8a-octahydro-2H-q…

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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	-3.15	-22.2	0	8	0	103	449.573	4	↓ MOL2 SDF SMILES Flexibase

8980931

Analogs

12977544
12977546
12977550
8980918
8980922

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-(2-methyl-5-nitro-phenyl)sulfonyl-4-piperidyl]-metha 3,4,4a,5,6,7,8,8a-octahydro-2H-q…

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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	-3.3	-15.22	0	8	0	103	449.573	4	↓ MOL2 SDF SMILES Flexibase

40233466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-2-thienyl]methano [(4aR,8aS)-3,4,4a,5,6,7,8,8a-oct…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	6.68	-9.54	1	3	0	41	303.427	1	↓ MOL2 SDF SMILES Flexibase

40233468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-2-thienyl]methano [(4aS,8aS)-3,4,4a,5,6,7,8,8a-oct…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	6.55	-8.72	1	3	0	41	303.427	1	↓ MOL2 SDF SMILES Flexibase

40233470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-2-thienyl]methano [(4aR,8aR)-3,4,4a,5,6,7,8,8a-oct…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	6.6	-10.74	1	3	0	41	303.427	1	↓ MOL2 SDF SMILES Flexibase

40233472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-2-thienyl]methano [(4aS,8aR)-3,4,4a,5,6,7,8,8a-oct…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	6.64	-9.7	1	3	0	41	303.427	1	↓ MOL2 SDF SMILES Flexibase

50659605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methyl-pyridin-2-amine 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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	4.54	-9.03	1	5	0	62	309.435	3	↓ MOL2 SDF SMILES Flexibase

50659608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methyl-pyridin-2-amine 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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	4.33	-9.9	1	5	0	62	309.435	3	↓ MOL2 SDF SMILES Flexibase

50659611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methyl-aniline 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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	6.1	-8.27	1	4	0	49	308.447	3	↓ MOL2 SDF SMILES Flexibase

50659614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methyl-aniline 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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	5.84	-10.05	1	4	0	49	308.447	3	↓ MOL2 SDF SMILES Flexibase

50659616

Analogs

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Popular Name: 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methyl-pyridin-2-amine 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.33	5.46	-8.73	1	5	0	62	309.435	3	↓ MOL2 SDF SMILES Flexibase

50659618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methyl-pyridin-2-amine 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.33	5.2	-10.28	1	5	0	62	309.435	3	↓ MOL2 SDF SMILES Flexibase

50659622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methyl-pyrimidin-2-amine 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.24	5.15	-8.52	1	6	0	75	310.423	3	↓ MOL2 SDF SMILES Flexibase

50659624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methyl-pyrimidin-2-amine 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.24	4.92	-9.38	1	6	0	75	310.423	3	↓ MOL2 SDF SMILES Flexibase

50659626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methyl-pyridin-2-amine 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.33	4.59	-8.77	1	5	0	62	309.435	3	↓ MOL2 SDF SMILES Flexibase

50659629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methyl-pyridin-2-amine 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.33	4.35	-9.7	1	5	0	62	309.435	3	↓ MOL2 SDF SMILES Flexibase

50659632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-2-amine 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.18	3.63	-9.09	2	5	0	76	295.408	2	↓ MOL2 SDF SMILES Flexibase

50659635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-2-amine 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.18	3.42	-9.91	2	5	0	76	295.408	2	↓ MOL2 SDF SMILES Flexibase

50659638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-2-amine 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	1.96	4.06	-8.27	2	5	0	76	295.408	2	↓ MOL2 SDF SMILES Flexibase

50659640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-2-amine 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	1.96	4.03	-10.06	2	5	0	76	295.408	2	↓ MOL2 SDF SMILES Flexibase

50659643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyrimidin-2-amine 5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	4.04	-8.35	2	6	0	89	296.396	2	↓ MOL2 SDF SMILES Flexibase

50659646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyrimidin-2-amine 5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	3.82	-9.21	2	6	0	89	296.396	2	↓ MOL2 SDF SMILES Flexibase

50659647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-2-amine 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	1.96	3.68	-8.72	2	5	0	76	295.408	2	↓ MOL2 SDF SMILES Flexibase

50659650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-2-amine 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	1.96	3.45	-9.61	2	5	0	76	295.408	2	↓ MOL2 SDF SMILES Flexibase

50659652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-bromo-pyridin-2-amine 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.92	4.66	-6.78	2	5	0	76	374.304	2	↓ MOL2 SDF SMILES Flexibase

50659654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-bromo-pyridin-2-amine 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.92	4.6	-8.57	2	5	0	76	374.304	2	↓ MOL2 SDF SMILES Flexibase

44994691

Analogs

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Popular Name: 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxo-ethyl]-3-cyclopropyl-urea 1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8…

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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)	1.64	4.75	-7.95	2	5	0	61	279.384	3	↓ MOL2 SDF SMILES Flexibase

44994693

Analogs

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Popular Name: 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxo-ethyl]-3-cyclopropyl-urea 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8…

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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)	1.64	4.61	-8.8	2	5	0	61	279.384	3	↓ MOL2 SDF SMILES Flexibase

44994695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxo-ethyl]-3-cyclopropyl-urea 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8…

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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)	1.64	4.77	-7.16	2	5	0	61	279.384	3	↓ MOL2 SDF SMILES Flexibase

44994697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxo-ethyl]-3-cyclopropyl-urea 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8…

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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)	1.64	4.75	-7.97	2	5	0	61	279.384	3	↓ MOL2 SDF SMILES Flexibase

45619877

Analogs

51019863
51019864
51019865
51019866
13545972

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-2-ol (2S)-6-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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	7.31	-32.24	2	2	1	25	240.411	5	↓ MOL2 SDF SMILES Flexibase

45619880

Analogs

51019863
51019864
51019865
51019866
13545972

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-2-ol (2R)-6-[(4aR,8aS)-3,4,4a,5,6,7,8…

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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	7.31	-32.23	2	2	1	25	240.411	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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