ZINC 12

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)	1.71	7.11	-43.02	3	3	1	44	280.461	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	6.77	-5.52	2	3	0	42	279.453	2	↓ MOL2 SDF SMILES Flexibase

54896049

Analogs

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Popular Name: (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-methyl-thiazol-5-yl]ethanami (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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)	1.71	7.05	-43.65	3	3	1	44	280.461	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	6.72	-5.56	2	3	0	42	279.453	2	↓ MOL2 SDF SMILES Flexibase

54896053

Analogs

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Popular Name: [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methanamine [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)	2.80	5.94	-44.19	3	3	1	44	252.407	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	5.54	-5.05	2	3	0	42	251.399	2	↓ MOL2 SDF SMILES Flexibase

54896056

Analogs

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Popular Name: [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methanamine [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)	2.80	5.88	-44.54	3	3	1	44	252.407	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	5.47	-5.23	2	3	0	42	251.399	2	↓ MOL2 SDF SMILES Flexibase

54896064

Analogs

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Popular Name: (1S)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]ethanamine (1S)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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)	1.48	6.61	-42.52	3	3	1	44	266.434	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	6.27	-4.12	2	3	0	42	265.426	2	↓ MOL2 SDF SMILES Flexibase

54896065

Analogs

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Popular Name: (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]ethanamine (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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)	1.48	6.61	-42.69	3	3	1	44	266.434	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	6.28	-4.96	2	3	0	42	265.426	2	↓ MOL2 SDF SMILES Flexibase

54904786

Analogs

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Popular Name: (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-methyl-thiazol-5-yl]-N-methy (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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	8.82	-37.74	2	3	1	33	294.488	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	7.54	-5.27	1	3	0	28	293.48	3	↓ MOL2 SDF SMILES Flexibase

54904789

Analogs

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Popular Name: (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-methyl-thiazol-5-yl]-N-methy (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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	8.77	-38.4	2	3	1	33	294.488	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	7.49	-5.33	1	3	0	28	293.48	3	↓ MOL2 SDF SMILES Flexibase

54904790

Analogs

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Popular Name: (1S)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-methyl-thiazol-5-yl]-N-ethyl (1S)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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	9.67	-36.42	2	3	1	33	308.515	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	8.48	-4.98	1	3	0	28	307.507	4	↓ MOL2 SDF SMILES Flexibase

54904793

Analogs

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Popular Name: (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-methyl-thiazol-5-yl]-N-ethyl (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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	9.68	-36.15	2	3	1	33	308.515	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	8.48	-4.22	1	3	0	28	307.507	4	↓ MOL2 SDF SMILES Flexibase

54904797

Analogs

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Popular Name: 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]-N-methyl-methanamine 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)	3.18	7.82	-38.66	2	3	1	33	266.434	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.37	-4.51	1	3	0	28	265.426	3	↓ MOL2 SDF SMILES Flexibase

54904800

Analogs

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Popular Name: 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]-N-methyl-methanamine 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)	3.18	7.75	-39.02	2	3	1	33	266.434	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.31	-4.72	1	3	0	28	265.426	3	↓ MOL2 SDF SMILES Flexibase

54904801

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methyl]ethanamine N-[[2-[(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)	3.55	8.67	-37.78	2	3	1	33	280.461	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	7.3	-4.36	1	3	0	28	279.453	4	↓ MOL2 SDF SMILES Flexibase

54904805

Analogs

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Popular Name: N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methyl]ethanamine N-[[2-[(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)	3.55	8.61	-38.19	2	3	1	33	280.461	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	7.24	-4.49	1	3	0	28	279.453	4	↓ MOL2 SDF SMILES Flexibase

54904808

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methyl]propan-1-amine N-[[2-[(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)	4.06	9.43	-38.53	2	3	1	33	294.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	8.07	-4.26	1	3	0	28	293.48	5	↓ MOL2 SDF SMILES Flexibase

54904811

Analogs

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Popular Name: N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methyl]propan-1-amine N-[[2-[(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)	4.06	9.36	-38.92	2	3	1	33	294.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	8.01	-4.41	1	3	0	28	293.48	5	↓ MOL2 SDF SMILES Flexibase

54904815

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methyl]propan-2-amine N-[[2-[(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)	3.85	9.21	-36.09	2	3	1	33	294.488	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	7.98	-4.19	1	3	0	28	293.48	4	↓ MOL2 SDF SMILES Flexibase

54904817

Analogs

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Popular Name: N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methyl]propan-2-amine N-[[2-[(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)	3.85	9.14	-36.39	2	3	1	33	294.488	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	7.91	-4.41	1	3	0	28	293.48	4	↓ MOL2 SDF SMILES Flexibase

54904825

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methyl]-2-methyl-propa N-[[2-[(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)	4.36	9.63	-34.25	2	3	1	33	308.515	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	8.38	-4.14	1	3	0	28	307.507	4	↓ MOL2 SDF SMILES Flexibase

54904827

Analogs

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Popular Name: N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methyl]-2-methyl-propa N-[[2-[(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)	4.36	9.57	-34.66	2	3	1	33	308.515	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	8.32	-4.23	1	3	0	28	307.507	4	↓ MOL2 SDF SMILES Flexibase

54904829

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methyl]-2-methyl-propa N-[[2-[(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)	4.30	10.12	-38.46	2	3	1	33	308.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	8.9	-4.12	1	3	0	28	307.507	5	↓ MOL2 SDF SMILES Flexibase

54904832

Analogs

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Popular Name: N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methyl]-2-methyl-propa N-[[2-[(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)	4.30	10.06	-38.85	2	3	1	33	308.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	8.84	-4.22	1	3	0	28	307.507	5	↓ MOL2 SDF SMILES Flexibase

54904834

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methyl]-2-methoxy-etha N-[[2-[(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)	3.16	7.81	-38.31	2	4	1	42	310.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	6.46	-5.47	1	4	0	37	309.479	6	↓ MOL2 SDF SMILES Flexibase

54904837

Analogs

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Popular Name: N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methyl]-2-methoxy-etha N-[[2-[(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)	3.16	7.75	-38.67	2	4	1	42	310.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	6.39	-5.69	1	4	0	37	309.479	6	↓ MOL2 SDF SMILES Flexibase

54904845

Analogs

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Popular Name: (1S)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]-N-methyl-ethanami (1S)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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)	3.74	8.35	-37.26	2	3	1	33	280.461	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	7.08	-3.94	1	3	0	28	279.453	3	↓ MOL2 SDF SMILES Flexibase

54904846

Analogs

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Popular Name: (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]-N-methyl-ethanami (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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)	3.74	8.35	-37.37	2	3	1	33	280.461	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	7.1	-4.71	1	3	0	28	279.453	3	↓ MOL2 SDF SMILES Flexibase

54904849

Analogs

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Popular Name: (1S)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]-N-ethyl-ethanamin (1S)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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	9.2	-35.88	2	3	1	33	294.488	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	8.03	-4.64	1	3	0	28	293.48	4	↓ MOL2 SDF SMILES Flexibase

54904853

Analogs

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Popular Name: (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]-N-ethyl-ethanamin (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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	9.2	-35.96	2	3	1	33	294.488	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	8	-3.74	1	3	0	28	293.48	4	↓ MOL2 SDF SMILES Flexibase

54904856

Analogs

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Popular Name: N-[(1S)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]ethyl]propan-1- N-[(1S)-1-[2-[(4aS,8aS)-3,4,4a,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.62	9.96	-36.56	2	3	1	33	308.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	8.79	-4.5	1	3	0	28	307.507	5	↓ MOL2 SDF SMILES Flexibase

54904859

Analogs

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Popular Name: N-[(1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]ethyl]propan-1- N-[(1R)-1-[2-[(4aS,8aS)-3,4,4a,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.62	9.96	-36.68	2	3	1	33	308.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	8.75	-3.61	1	3	0	28	307.507	5	↓ MOL2 SDF SMILES Flexibase

54909907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazole-5-carboxylic 2-[(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)	3.19	8.5	-51.38	0	4	-1	56	265.358	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	8.92	-39.88	1	4	0	58	266.366	2	↓ MOL2 SDF SMILES Flexibase

54909908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazole-5-carboxylic 2-[(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)	3.19	8.45	-50.54	0	4	-1	56	265.358	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	8.85	-39.43	1	4	0	58	266.366	2	↓ MOL2 SDF SMILES Flexibase

54911395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-methyl-thiazol-5-yl]ethanol (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	6.49	-7.43	1	3	0	36	280.437	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	6.9	-24.92	2	3	1	38	281.445	2	↓ MOL2 SDF SMILES Flexibase

54911397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-methyl-thiazol-5-yl]ethanol (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	6.44	-7.43	1	3	0	36	280.437	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	6.82	-24.9	2	3	1	38	281.445	2	↓ MOL2 SDF SMILES Flexibase

54911399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methanol [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)	2.96	5.2	-7.12	1	3	0	36	252.383	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	5.65	-26.35	2	3	1	38	253.391	2	↓ MOL2 SDF SMILES Flexibase

54911400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]methanol [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)	2.96	5.14	-7.33	1	3	0	36	252.383	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	5.58	-26.21	2	3	1	38	253.391	2	↓ MOL2 SDF SMILES Flexibase

54911405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]ethanol (1S)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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)	3.18	6.04	-5.55	1	3	0	36	266.41	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	6.46	-26.93	2	3	1	38	267.418	2	↓ MOL2 SDF SMILES Flexibase

54911406

Analogs

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Popular Name: (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thiazol-5-yl]ethanol (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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)	3.18	6.03	-5.5	1	3	0	36	266.41	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	6.44	-26.88	2	3	1	38	267.418	2	↓ MOL2 SDF SMILES Flexibase

54966829

Analogs

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Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-methyl-thiazole-5-carbaldehyde 2-[(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)	3.63	8.2	-9.04	0	3	0	33	264.394	2	↓ MOL2 SDF SMILES Flexibase

54966830

Analogs

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Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-methyl-thiazole-5-carbaldehyde 2-[(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)	3.63	8.13	-8.82	0	3	0	33	264.394	2	↓ MOL2 SDF SMILES Flexibase

54967388

Analogs

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Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-ethyl-thiazole-5-carbaldehyde 2-[(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)	4.20	8.93	-8.56	0	3	0	33	278.421	3	↓ MOL2 SDF SMILES Flexibase

54967389

Analogs

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Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-ethyl-thiazole-5-carbaldehyde 2-[(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)	4.20	8.85	-8.27	0	3	0	33	278.421	3	↓ MOL2 SDF SMILES Flexibase

54967390

Analogs

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Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-propyl-thiazole-5-carbaldehyde 2-[(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)	4.71	9.71	-8.26	0	3	0	33	292.448	4	↓ MOL2 SDF SMILES Flexibase

54967391

Analogs

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Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-propyl-thiazole-5-carbaldehyde 2-[(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)	4.71	9.63	-7.98	0	3	0	33	292.448	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 157573
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 = 157573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=157573&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": "157573"        

    });
</script>

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