ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

22747273

Analogs

42771572
42771576

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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	6.95	-7.52	0	4	0	43	291.372	4	↓ MOL2 SDF SMILES Flexibase

22747277

Analogs

42771572
42771576

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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	6.58	-8.16	0	4	0	43	291.372	4	↓ MOL2 SDF SMILES Flexibase

52382942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]-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)	1.75	5.52	-42.71	2	3	1	33	263.386	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	7.7	-113.34	3	3	2	34	264.394	4	↓ MOL2 SDF SMILES Flexibase

52382943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]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)	2.13	6.4	-41.6	2	3	1	33	277.413	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	8.58	-113.59	3	3	2	34	278.421	5	↓ MOL2 SDF SMILES Flexibase

52382945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]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)	2.63	7.14	-42.52	2	3	1	33	291.44	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	9.33	-115.62	3	3	2	34	292.448	6	↓ MOL2 SDF SMILES Flexibase

52382947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]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)	2.42	6.93	-39.94	2	3	1	33	291.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	9.09	-113.34	3	3	2	34	292.448	5	↓ MOL2 SDF SMILES Flexibase

52382950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]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)	2.94	7.35	-38.44	2	3	1	33	305.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	9.53	-111.22	3	3	2	34	306.475	5	↓ MOL2 SDF SMILES Flexibase

52382952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]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)	2.87	7.84	-42.55	2	3	1	33	305.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	10.02	-116.09	3	3	2	34	306.475	6	↓ MOL2 SDF SMILES Flexibase

52382955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methyl-3-furyl]methyl]ethanamine N-[[5-(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)	2.35	7.24	-38.92	2	3	1	33	291.44	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	9.42	-94.73	3	3	2	34	292.448	5	↓ MOL2 SDF SMILES Flexibase

52382957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methyl-3-furyl]methyl]propan-1-amine N-[[5-(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)	2.85	7.99	-39.64	2	3	1	33	305.467	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	10.17	-96.22	3	3	2	34	306.475	6	↓ MOL2 SDF SMILES Flexibase

52382961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-furyl]-N-methyl-methanamine 1-[5-(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)	2.06	5.71	-40.76	2	3	1	33	263.386	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	7.91	-95.17	3	3	2	34	264.394	4	↓ MOL2 SDF SMILES Flexibase

52382963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-furyl]methyl]ethanamine N-[[5-(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)	2.44	6.57	-39.85	2	3	1	33	277.413	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	8.77	-95.12	3	3	2	34	278.421	5	↓ MOL2 SDF SMILES Flexibase

52382964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-furyl]methyl]propan-1-amine N-[[5-(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)	2.94	7.34	-40.7	2	3	1	33	291.44	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	9.52	-96.59	3	3	2	34	292.448	6	↓ MOL2 SDF SMILES Flexibase

52382966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-furyl]methyl]propan-2-amine N-[[5-(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)	2.74	7.1	-38.08	2	3	1	33	291.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	9.28	-94.07	3	3	2	34	292.448	5	↓ MOL2 SDF SMILES Flexibase

52382969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-furyl]methyl]-2-methyl-propan-2-amine N-[[5-(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)	3.25	7.52	-36.4	2	3	1	33	305.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	9.71	-92.85	3	3	2	34	306.475	5	↓ MOL2 SDF SMILES Flexibase

52382971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-furyl]methyl]-2-methyl-propan-1-amine N-[[5-(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)	3.19	8.03	-40.59	2	3	1	33	305.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	10.2	-97.08	3	3	2	34	306.475	6	↓ MOL2 SDF SMILES Flexibase

52382977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-furyl]methanamine [5-(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)	1.69	3.84	-46.29	3	3	1	44	249.359	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	6.03	-100.17	4	3	2	45	250.367	3	↓ MOL2 SDF SMILES Flexibase

52382981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]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)	1.38	3.64	-48.33	3	3	1	44	249.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	3.22	-5.13	2	3	0	42	248.351	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	5.83	-119.1	4	3	2	45	250.367	3	↓ MOL2 SDF SMILES Flexibase

52416543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-methyl-2-furyl]methanamine [5-(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)	2.06	4.47	-46.65	3	3	1	44	263.386	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	6.66	-100.45	4	3	2	45	264.394	3	↓ MOL2 SDF SMILES Flexibase

52416552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]methanamine [5-(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)	1.38	3.68	-45.5	3	3	1	44	249.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	3.27	-5.88	2	3	0	42	248.351	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	5.86	-99.19	4	3	2	45	250.367	3	↓ MOL2 SDF SMILES Flexibase

52416553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]-N-methyl-methanamine 1-[5-(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)	1.75	5.55	-39.33	2	3	1	33	263.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	7.73	-95.58	3	3	2	34	264.394	4	↓ MOL2 SDF SMILES Flexibase

52416554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]methyl]ethanamine N-[[5-(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)	2.13	6.41	-38.62	2	3	1	33	277.413	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	8.59	-95.38	3	3	2	34	278.421	5	↓ MOL2 SDF SMILES Flexibase

52416555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]methyl]propan-1-amine N-[[5-(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)	2.63	7.17	-39.42	2	3	1	33	291.44	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	9.35	-96.96	3	3	2	34	292.448	6	↓ MOL2 SDF SMILES Flexibase

52416556

Analogs

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Popular Name: N-[[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]methyl]propan-2-amine N-[[5-(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)	2.42	6.94	-37.16	2	3	1	33	291.44	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	9.13	-94.83	3	3	2	34	292.448	5	↓ MOL2 SDF SMILES Flexibase

52416558

Analogs

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Popular Name: N-[[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]methyl]-2-methyl-propan-2-amine N-[[5-(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)	2.94	7.37	-35.69	2	3	1	33	305.467	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	9.56	-93.83	3	3	2	34	306.475	5	↓ MOL2 SDF SMILES Flexibase

52416559

Analogs

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Popular Name: N-[[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-furyl]methyl]-2-methyl-propan-1-amine N-[[5-(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)	2.87	7.85	-39.45	2	3	1	33	305.467	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	10.05	-97.49	3	3	2	34	306.475	6	↓ MOL2 SDF SMILES Flexibase

52416646

Analogs

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Popular Name: 1-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-methyl-2-furyl]-N-methyl-methanamine 1-[5-(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)	2.44	6.35	-40.93	2	3	1	33	277.413	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	8.53	-95.29	3	3	2	34	278.421	4	↓ MOL2 SDF SMILES Flexibase

52416649

Analogs

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Popular Name: N-[[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-methyl-2-furyl]methyl]propan-2-amine N-[[5-(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)	3.11	7.73	-38.31	2	3	1	33	305.467	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	9.91	-93.86	3	3	2	34	306.475	5	↓ MOL2 SDF SMILES Flexibase

52505321

Analogs

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Popular Name: N-methyl-1-[2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3-furyl]methanamine N-methyl-1-[2-[[(4R)-4-methyl-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)	2.31	6.78	-36.03	2	3	1	33	277.413	4	↓ MOL2 SDF SMILES Flexibase

52505323

Analogs

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Popular Name: N-methyl-1-[2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3-furyl]methanamine N-methyl-1-[2-[[(4S)-4-methyl-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)	2.31	6.06	-41.11	2	3	1	33	277.413	4	↓ MOL2 SDF SMILES Flexibase

52505330

Analogs

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

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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)	2.69	6.94	-39.97	2	3	1	33	291.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	9.02	-107.09	3	3	2	34	292.448	5	↓ MOL2 SDF SMILES Flexibase

52505332

Analogs

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

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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)	2.69	7.69	-35.07	2	3	1	33	291.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	8.6	-110.49	3	3	2	34	292.448	5	↓ MOL2 SDF SMILES Flexibase

52505334

Analogs

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

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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	7.69	-40.79	2	3	1	33	305.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	9.78	-109.08	3	3	2	34	306.475	6	↓ MOL2 SDF SMILES Flexibase

52505336

Analogs

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

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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	8.44	-35.67	2	3	1	33	305.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	9.35	-112.51	3	3	2	34	306.475	6	↓ MOL2 SDF SMILES Flexibase

52505338

Analogs

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

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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)	2.98	7.59	-34.21	2	3	1	33	305.467	5	↓ MOL2 SDF SMILES Flexibase

52505340

Analogs

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

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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)	2.98	7.46	-38.31	2	3	1	33	305.467	5	↓ MOL2 SDF SMILES Flexibase

52505348

Analogs

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	9.01	-92.28	3	3	2	34	292.448	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	6.93	-39.94	2	3	1	33	291.44	4	↓ MOL2 SDF SMILES Flexibase

52505351

Analogs

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	8.89	-95.45	3	3	2	34	292.448	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	6.79	-42.28	2	3	1	33	291.44	4	↓ MOL2 SDF SMILES Flexibase

52505353

Analogs

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Popular Name: N-[[2-methyl-5-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3-furyl]methyl]ethan N-[[2-methyl-5-[[(4S)-4-methyl-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)	2.91	7.78	-39.1	2	3	1	33	305.467	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	9.87	-92.09	3	3	2	34	306.475	5	↓ MOL2 SDF SMILES Flexibase

52505356

Analogs

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Popular Name: N-[[2-methyl-5-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3-furyl]methyl]ethan N-[[2-methyl-5-[[(4R)-4-methyl-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)	2.91	7.64	-41.45	2	3	1	33	305.467	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	9.74	-95.3	3	3	2	34	306.475	5	↓ MOL2 SDF SMILES Flexibase

52505358

Analogs

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Popular Name: N-methyl-1-[5-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-2-furyl]methanamine N-methyl-1-[5-[[(4R)-4-methyl-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)	2.62	6.12	-40.29	2	3	1	33	277.413	4	↓ MOL2 SDF SMILES Flexibase

52505362

Analogs

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Popular Name: N-methyl-1-[5-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-2-furyl]methanamine N-methyl-1-[5-[[(4S)-4-methyl-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)	2.62	6.26	-40.84	2	3	1	33	277.413	4	↓ MOL2 SDF SMILES Flexibase

52505374

Analogs

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

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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	7.5	-37.98	2	3	1	33	305.467	5	↓ MOL2 SDF SMILES Flexibase

52505376

Analogs

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

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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	7.63	-38.45	2	3	1	33	305.467	5	↓ MOL2 SDF SMILES Flexibase

52505391

Analogs

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	4.25	-45.85	3	3	1	44	263.386	3	↓ MOL2 SDF SMILES Flexibase

52505395

Analogs

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	4.38	-46.4	3	3	1	44	263.386	3	↓ MOL2 SDF SMILES Flexibase

52505397

Analogs

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Popular Name: [2-methyl-5-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3-furyl]methanamine [2-methyl-5-[[(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)	2.16	7.14	-97.12	4	3	2	45	278.421	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	4.63	-4.7	2	3	0	42	276.405	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.05	-45.13	3	3	1	44	277.413	3	↓ MOL2 SDF SMILES Flexibase

52505400

Analogs

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Popular Name: [2-methyl-5-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3-furyl]methanamine [2-methyl-5-[[(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)	2.16	7.01	-100.37	4	3	2	45	278.421	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	4.5	-5.35	2	3	0	42	276.405	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	4.92	-47.74	3	3	1	44	277.413	3	↓ MOL2 SDF SMILES Flexibase

52505402

Analogs

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	4.92	-40.76	3	3	1	44	263.386	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	4.51	-4.64	2	3	0	42	262.378	3	↓ MOL2 SDF SMILES Flexibase

52505406

Analogs

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	4.18	-46.65	3	3	1	44	263.386	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.79	-5.06	2	3	0	42	262.378	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 120649
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 = 120649 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=120649&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": "120649"        

    });
</script>

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