ZINC 12

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ZINC Item

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54861588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazole-5-carbaldehyde 2-(6,7-dihydro-4H-thieno[3,2-c]p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	6.58	-8.46	0	3	0	33	250.348	2	↓ MOL2 SDF SMILES Flexibase

54861594

Analogs

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Popular Name: 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]ethanone 1-[2-(6,7-dihydro-4H-thieno[3,2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	7.33	-10.14	0	3	0	33	264.375	2	↓ MOL2 SDF SMILES Flexibase

54861596

Analogs

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Popular Name: 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-thiazol-5-yl]ethanone 1-[2-(6,7-dihydro-4H-thieno[3,2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.72	7.88	-8.26	0	3	0	33	278.402	2	↓ MOL2 SDF SMILES Flexibase

54862752

Analogs

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Popular Name: 2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazole-5-carbaldehyde 2-[(4R)-4-methyl-6,7-dihydro-4H-…

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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)	2.95	7.6	-8.71	0	3	0	33	264.375	2	↓ MOL2 SDF SMILES Flexibase

54862753

Analogs

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Popular Name: 2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazole-5-carbaldehyde 2-[(4S)-4-methyl-6,7-dihydro-4H-…

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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)	2.95	7.22	-9.27	0	3	0	33	264.375	2	↓ MOL2 SDF SMILES Flexibase

54862760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]ethanone 1-[2-[(4R)-4-methyl-6,7-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)	3.06	8.32	-9.76	0	3	0	33	278.402	2	↓ MOL2 SDF SMILES Flexibase

54862763

Analogs

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Popular Name: 1-[2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]ethanone 1-[2-[(4S)-4-methyl-6,7-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)	3.06	7.93	-9.91	0	3	0	33	278.402	2	↓ MOL2 SDF SMILES Flexibase

54862765

Analogs

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Popular Name: 1-[4-methyl-2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]ethanone 1-[4-methyl-2-[(4S)-4-methyl-6,7…

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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)	3.28	8.51	-8.93	0	3	0	33	292.429	2	↓ MOL2 SDF SMILES Flexibase

54862767

Analogs

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Popular Name: 1-[4-methyl-2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]ethanone 1-[4-methyl-2-[(4R)-4-methyl-6,7…

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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)	3.28	8.89	-8.37	0	3	0	33	292.429	2	↓ MOL2 SDF SMILES Flexibase

54864337

Analogs

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Popular Name: (1R)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-thiazol-5-yl]ethanamine (1R)-1-[2-(6,7-dihydro-4H-thieno…

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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)	0.69	6.02	-45.13	3	3	1	44	280.442	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.69	-5.41	2	3	0	42	279.434	2	↓ MOL2 SDF SMILES Flexibase

54864339

Analogs

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Popular Name: (1S)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-thiazol-5-yl]ethanamine (1S)-1-[2-(6,7-dihydro-4H-thieno…

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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)	0.69	6.03	-45.36	3	3	1	44	280.442	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.71	-6.38	2	3	0	42	279.434	2	↓ MOL2 SDF SMILES Flexibase

54864345

Analogs

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Popular Name: [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]methanamine [2-(6,7-dihydro-4H-thieno[3,2-c]…

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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)	1.78	4.87	-46.92	3	3	1	44	252.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	4.47	-6.02	2	3	0	42	251.38	2	↓ MOL2 SDF SMILES Flexibase

54864350

Analogs

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Popular Name: (1S)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]ethanamine (1S)-1-[2-(6,7-dihydro-4H-thieno…

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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)	0.46	5.51	-45.09	3	3	1	44	266.415	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	5.17	-5.12	2	3	0	42	265.407	2	↓ MOL2 SDF SMILES Flexibase

54864352

Analogs

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Popular Name: (1R)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]ethanamine (1R)-1-[2-(6,7-dihydro-4H-thieno…

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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)	0.46	5.51	-45.54	3	3	1	44	266.415	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	5.19	-5.89	2	3	0	42	265.407	2	↓ MOL2 SDF SMILES Flexibase

54896683

Analogs

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Popular Name: (1R)-1-[4-methyl-2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]ethanamine (1R)-1-[4-methyl-2-[(4S)-4-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)	1.25	6.67	-46.55	3	3	1	44	294.469	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	6.32	-6.64	2	3	0	42	293.461	2	↓ MOL2 SDF SMILES Flexibase

54896686

Analogs

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Popular Name: (1R)-1-[4-methyl-2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]ethanamine (1R)-1-[4-methyl-2-[(4R)-4-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)	1.25	7.06	-45.74	3	3	1	44	294.469	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	6.71	-5.89	2	3	0	42	293.461	2	↓ MOL2 SDF SMILES Flexibase

54896689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]methanamine [2-[(4R)-4-methyl-6,7-dihydro-4H…

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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)	2.34	5.91	-46.44	3	3	1	44	266.415	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.5	-5.82	2	3	0	42	265.407	2	↓ MOL2 SDF SMILES Flexibase

54896691

Analogs

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Popular Name: [2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]methanamine [2-[(4S)-4-methyl-6,7-dihydro-4H…

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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)	2.34	5.52	-47.1	3	3	1	44	266.415	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.12	-6.49	2	3	0	42	265.407	2	↓ MOL2 SDF SMILES Flexibase

54896699

Analogs

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Popular Name: (1R)-1-[2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]ethanamine (1R)-1-[2-[(4R)-4-methyl-6,7-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)	1.02	6.58	-44.97	3	3	1	44	280.442	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	6.24	-5.04	2	3	0	42	279.434	2	↓ MOL2 SDF SMILES Flexibase

54896701

Analogs

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Popular Name: (1R)-1-[2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]ethanamine (1R)-1-[2-[(4S)-4-methyl-6,7-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)	1.02	6.19	-45.38	3	3	1	44	280.442	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	5.85	-5.66	2	3	0	42	279.434	2	↓ MOL2 SDF SMILES Flexibase

54900840

Analogs

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Popular Name: (1R)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-thiazol-5-yl]-N-methyl-ethanamine (1R)-1-[2-(6,7-dihydro-4H-thieno…

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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)	2.94	7.73	-39.74	2	3	1	33	294.469	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	6.45	-6.2	1	3	0	28	293.461	3	↓ MOL2 SDF SMILES Flexibase

54900843

Analogs

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Popular Name: (1S)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-thiazol-5-yl]-N-methyl-ethanamine (1S)-1-[2-(6,7-dihydro-4H-thieno…

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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)	2.94	7.75	-40.12	2	3	1	33	294.469	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	6.45	-5.46	1	3	0	28	293.461	3	↓ MOL2 SDF SMILES Flexibase

54900847

Analogs

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Popular Name: (1S)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-thiazol-5-yl]-N-ethyl-ethanamine (1S)-1-[2-(6,7-dihydro-4H-thieno…

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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)	3.31	8.57	-38.9	2	3	1	33	308.496	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	7.39	-5.89	1	3	0	28	307.488	4	↓ MOL2 SDF SMILES Flexibase

54900849

Analogs

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Popular Name: (1R)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-thiazol-5-yl]-N-ethyl-ethanamine (1R)-1-[2-(6,7-dihydro-4H-thieno…

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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)	3.31	8.59	-38.28	2	3	1	33	308.496	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	7.38	-5.18	1	3	0	28	307.488	4	↓ MOL2 SDF SMILES Flexibase

54900851

Analogs

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Popular Name: N-[(1S)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-thiazol-5-yl]ethyl]propan-1-amine N-[(1S)-1-[2-(6,7-dihydro-4H-thi…

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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)	3.82	9.33	-39.51	2	3	1	33	322.523	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	8.14	-5.75	1	3	0	28	321.515	5	↓ MOL2 SDF SMILES Flexibase

54900853

Analogs

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Popular Name: N-[(1R)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-thiazol-5-yl]ethyl]propan-1-amine N-[(1R)-1-[2-(6,7-dihydro-4H-thi…

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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)	3.82	9.34	-38.88	2	3	1	33	322.523	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	8.13	-5.04	1	3	0	28	321.515	5	↓ MOL2 SDF SMILES Flexibase

54900856

Analogs

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Popular Name: 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]-N-methyl-methanamine 1-[2-(6,7-dihydro-4H-thieno[3,2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	6.72	-41.35	2	3	1	33	266.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	5.27	-5.51	1	3	0	28	265.407	3	↓ MOL2 SDF SMILES Flexibase

54900857

Analogs

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Popular Name: N-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]methyl]ethanamine N-[[2-(6,7-dihydro-4H-thieno[3,2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	7.58	-40.48	2	3	1	33	280.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	6.21	-5.24	1	3	0	28	279.434	4	↓ MOL2 SDF SMILES Flexibase

54900860

Analogs

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Popular Name: N-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]methyl]propan-1-amine N-[[2-(6,7-dihydro-4H-thieno[3,2…

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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)	3.04	8.33	-41.26	2	3	1	33	294.469	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.97	-5.15	1	3	0	28	293.461	5	↓ MOL2 SDF SMILES Flexibase

54900863

Analogs

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Popular Name: N-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]methyl]propan-2-amine N-[[2-(6,7-dihydro-4H-thieno[3,2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	8.11	-38.93	2	3	1	33	294.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.88	-5.16	1	3	0	28	293.461	4	↓ MOL2 SDF SMILES Flexibase

54900869

Analogs

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Popular Name: N-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]methyl]-2-methyl-propan-2-amine N-[[2-(6,7-dihydro-4H-thieno[3,2…

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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)	3.34	8.54	-37.02	2	3	1	33	308.496	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	7.28	-5.02	1	3	0	28	307.488	4	↓ MOL2 SDF SMILES Flexibase

54900872

Analogs

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Popular Name: N-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]methyl]-2-methyl-propan-1-amine N-[[2-(6,7-dihydro-4H-thieno[3,2…

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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)	3.28	9.02	-41.26	2	3	1	33	308.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	7.65	-5.05	1	3	0	28	307.488	5	↓ MOL2 SDF SMILES Flexibase

54900896

Analogs

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Popular Name: N-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]methyl]-2-methoxy-ethanamine N-[[2-(6,7-dihydro-4H-thieno[3,2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	6.71	-40.96	2	4	1	42	310.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	5.36	-6.37	1	4	0	37	309.46	6	↓ MOL2 SDF SMILES Flexibase

54900908

Analogs

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Popular Name: (1S)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]-N-methyl-ethanamine (1S)-1-[2-(6,7-dihydro-4H-thieno…

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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)	2.72	7.25	-39.76	2	3	1	33	280.442	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	5.98	-4.83	1	3	0	28	279.434	3	↓ MOL2 SDF SMILES Flexibase

54900911

Analogs

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Popular Name: (1R)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]-N-methyl-ethanamine (1R)-1-[2-(6,7-dihydro-4H-thieno…

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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)	2.72	7.26	-40.1	2	3	1	33	280.442	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	6	-5.52	1	3	0	28	279.434	3	↓ MOL2 SDF SMILES Flexibase

54900913

Analogs

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Popular Name: (1S)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]-N-ethyl-ethanamine (1S)-1-[2-(6,7-dihydro-4H-thieno…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	8.1	-38.36	2	3	1	33	294.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	6.93	-5.52	1	3	0	28	293.461	4	↓ MOL2 SDF SMILES Flexibase

54900916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]-N-ethyl-ethanamine (1R)-1-[2-(6,7-dihydro-4H-thieno…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	8.1	-38.72	2	3	1	33	294.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	6.9	-4.65	1	3	0	28	293.461	4	↓ MOL2 SDF SMILES Flexibase

54900919

Analogs

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Popular Name: N-[(1S)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]ethyl]propan-1-amine N-[(1S)-1-[2-(6,7-dihydro-4H-thi…

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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)	3.60	8.86	-39.07	2	3	1	33	308.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	7.69	-5.43	1	3	0	28	307.488	5	↓ MOL2 SDF SMILES Flexibase

54900921

Analogs

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Popular Name: N-[(1R)-1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thiazol-5-yl]ethyl]propan-1-amine N-[(1R)-1-[2-(6,7-dihydro-4H-thi…

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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)	3.60	8.85	-39.46	2	3	1	33	308.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	7.65	-4.56	1	3	0	28	307.488	5	↓ MOL2 SDF SMILES Flexibase

54906549

Analogs

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Popular Name: (1R)-N-methyl-1-[4-methyl-2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]eth (1R)-N-methyl-1-[4-methyl-2-[(4S…

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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)	3.50	8.38	-41.17	2	3	1	33	308.496	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	7.1	-6.61	1	3	0	28	307.488	3	↓ MOL2 SDF SMILES Flexibase

54906551

Analogs

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Popular Name: (1R)-N-methyl-1-[4-methyl-2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]eth (1R)-N-methyl-1-[4-methyl-2-[(4R…

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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)	3.50	8.77	-40.37	2	3	1	33	308.496	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	7.49	-5.8	1	3	0	28	307.488	3	↓ MOL2 SDF SMILES Flexibase

54906554

Analogs

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Popular Name: (1S)-N-ethyl-1-[4-methyl-2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]etha (1S)-N-ethyl-1-[4-methyl-2-[(4S)…

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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)	3.87	9.22	-39.45	2	3	1	33	322.523	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	8.03	-6.51	1	3	0	28	321.515	4	↓ MOL2 SDF SMILES Flexibase

54906555

Analogs

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Popular Name: (1R)-N-ethyl-1-[4-methyl-2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]etha (1R)-N-ethyl-1-[4-methyl-2-[(4S)…

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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)	3.87	9.23	-39.55	2	3	1	33	322.523	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	8.03	-5.71	1	3	0	28	321.515	4	↓ MOL2 SDF SMILES Flexibase

54906558

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Popular Name: N-methyl-1-[2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]methanamine N-methyl-1-[2-[(4R)-4-methyl-6,7…

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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)	2.72	7.78	-40.94	2	3	1	33	280.442	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	6.34	-5.4	1	3	0	28	279.434	3	↓ MOL2 SDF SMILES Flexibase

54906560

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Popular Name: N-methyl-1-[2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]methanamine N-methyl-1-[2-[(4S)-4-methyl-6,7…

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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)	2.72	7.39	-41.53	2	3	1	33	280.442	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	5.95	-5.99	1	3	0	28	279.434	3	↓ MOL2 SDF SMILES Flexibase

54906562

Analogs

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Popular Name: N-[[2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]methyl]ethanamine N-[[2-[(4S)-4-methyl-6,7-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)	3.09	8.23	-40.69	2	3	1	33	294.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	6.85	-5.99	1	3	0	28	293.461	4	↓ MOL2 SDF SMILES Flexibase

54906565

Analogs

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Popular Name: N-[[2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]methyl]ethanamine N-[[2-[(4R)-4-methyl-6,7-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)	3.09	8.65	-40.11	2	3	1	33	294.469	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	7.28	-5.23	1	3	0	28	293.461	4	↓ MOL2 SDF SMILES Flexibase

54906567

Analogs

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Popular Name: N-[[2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]methyl]propan-1-amine N-[[2-[(4S)-4-methyl-6,7-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)	3.60	8.98	-41.52	2	3	1	33	308.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	7.62	-5.85	1	3	0	28	307.488	5	↓ MOL2 SDF SMILES Flexibase

54906570

Analogs

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Popular Name: N-[[2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]methyl]propan-1-amine N-[[2-[(4R)-4-methyl-6,7-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)	3.60	9.41	-40.91	2	3	1	33	308.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	8.05	-5.12	1	3	0	28	307.488	5	↓ MOL2 SDF SMILES Flexibase

54906572

Analogs

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Popular Name: N-[[2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]thiazol-5-yl]methyl]propan-2-amine N-[[2-[(4R)-4-methyl-6,7-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)	3.39	9.17	-38.42	2	3	1	33	308.496	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.97	-5	1	3	0	28	307.488	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 157529
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 = 157529 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=157529&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": "157529"        

    });
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