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)	0.31	5.32	-43.72	3	3	1	44	238.38	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	4.98	-6.8	2	3	0	42	237.372	2	↓ MOL2 SDF SMILES Flexibase

54897459

Analogs

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Popular Name: [2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methanamine [2-[(1S,4R)-5-azabicyclo[2.2.1]h…

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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)	1.41	4.12	-44.66	3	3	1	44	210.326	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	3.72	-6.4	2	3	0	42	209.318	2	↓ MOL2 SDF SMILES Flexibase

54907811

Analogs

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Popular Name: (1R)-1-[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-methyl-thiazol-5-yl]-N-methyl-ethanamine (1R)-1-[2-[(1S,4R)-5-azabicyclo[…

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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)	2.56	7.02	-38.31	2	3	1	33	252.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	5.74	-6.66	1	3	0	28	251.399	3	↓ MOL2 SDF SMILES Flexibase

54907813

Analogs

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Popular Name: 1-[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]-N-methyl-methanamine 1-[2-[(1S,4R)-5-azabicyclo[2.2.1…

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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	6	-39.13	2	3	1	33	224.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	4.55	-5.9	1	3	0	28	223.345	3	↓ MOL2 SDF SMILES Flexibase

54907814

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methyl]ethanamine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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	6.86	-38.24	2	3	1	33	238.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	5.48	-5.68	1	3	0	28	237.372	4	↓ MOL2 SDF SMILES Flexibase

54907815

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methyl]propan-1-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	2.66	7.61	-38.94	2	3	1	33	252.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	6.25	-5.58	1	3	0	28	251.399	5	↓ MOL2 SDF SMILES Flexibase

54907816

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methyl]propan-2-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	2.46	7.38	-36.44	2	3	1	33	252.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	6.16	-5.61	1	3	0	28	251.399	4	↓ MOL2 SDF SMILES Flexibase

54907818

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methyl]-2-methyl-propan-2-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	2.97	7.82	-34.64	2	3	1	33	266.434	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	6.56	-5.46	1	3	0	28	265.426	4	↓ MOL2 SDF SMILES Flexibase

54907819

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methyl]-2-methyl-propan-1-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	2.91	8.3	-38.86	2	3	1	33	266.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	7.08	-5.39	1	3	0	28	265.426	5	↓ MOL2 SDF SMILES Flexibase

54907820

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methyl]-2-methoxy-ethanamine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	1.77	5.99	-38.73	2	4	1	42	268.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	4.64	-6.91	1	4	0	37	267.398	6	↓ MOL2 SDF SMILES Flexibase

54910002

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]thiazole-5-carboxylic 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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)	1.80	6.68	-52.67	0	4	-1	56	223.277	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	7.15	-38.73	1	4	0	58	224.285	2	↓ MOL2 SDF SMILES Flexibase

54927911

Analogs

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Popular Name: (1R)-1-[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-methyl-thiazol-5-yl]ethanol (1R)-1-[2-[(1S,4R)-5-azabicyclo[…

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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)	2.01	4.7	-7.12	1	3	0	36	238.356	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	5.15	-23.04	2	3	1	38	239.364	2	↓ MOL2 SDF SMILES Flexibase

54927913

Analogs

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Popular Name: [2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methanol [2-[(1S,4R)-5-azabicyclo[2.2.1]h…

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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)	1.56	3.38	-8.58	1	3	0	36	210.302	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	3.9	-24.4	2	3	1	38	211.31	2	↓ MOL2 SDF SMILES Flexibase

54966906

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-methyl-thiazole-5-carbaldehyde 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	6.36	-10.32	0	3	0	33	222.313	2	↓ MOL2 SDF SMILES Flexibase

54967663

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-ethyl-thiazole-5-carbaldehyde 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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)	2.81	7.09	-9.8	0	3	0	33	236.34	3	↓ MOL2 SDF SMILES Flexibase

54967666

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-propyl-thiazole-5-carbaldehyde 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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	7.87	-9.51	0	3	0	33	250.367	4	↓ MOL2 SDF SMILES Flexibase

54967668

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-tert-butyl-thiazole-5-carbaldehyde 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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	8.14	-9.08	0	3	0	33	264.394	3	↓ MOL2 SDF SMILES Flexibase

54968551

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-methyl-thiazole-5-carboxylic 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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)	2.02	7.17	-52.92	0	4	-1	56	237.304	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.6	-37.6	1	4	0	58	238.312	2	↓ MOL2 SDF SMILES Flexibase

54968552

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-tert-butyl-thiazole-5-carboxylic 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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	8.93	-51.1	0	4	-1	56	279.385	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	9.31	-34.46	1	4	0	58	280.393	3	↓ MOL2 SDF SMILES Flexibase

54968553

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-ethyl-thiazole-5-carboxylic 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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)	2.59	7.89	-53.23	0	4	-1	56	251.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	8.3	-37.49	1	4	0	58	252.339	3	↓ MOL2 SDF SMILES Flexibase

54968554

Analogs

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Popular Name: 2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-propyl-thiazole-5-carboxylic 2-[(1S,4R)-5-azabicyclo[2.2.1]he…

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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	8.67	-53.85	0	4	-1	56	265.358	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	9.07	-37.58	1	4	0	58	266.366	4	↓ MOL2 SDF SMILES Flexibase

55000101

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-propyl-thiazol-5-yl]methyl]ethanamine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	3.46	8.95	-38.87	2	3	1	33	280.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.57	-6.05	1	3	0	28	279.453	6	↓ MOL2 SDF SMILES Flexibase

55000103

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-propyl-thiazol-5-yl]methyl]propan-1-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	3.96	9.7	-39.47	2	3	1	33	294.488	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	8.34	-5.94	1	3	0	28	293.48	7	↓ MOL2 SDF SMILES Flexibase

55000105

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-propyl-thiazol-5-yl]methyl]propan-2-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	3.75	9.46	-36.99	2	3	1	33	294.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.28	-5.88	1	3	0	28	293.48	6	↓ MOL2 SDF SMILES Flexibase

55000109

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-propyl-thiazol-5-yl]methyl]-2-methyl-propan-2-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	4.27	9.89	-34.83	2	3	1	33	308.515	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	8.67	-5.83	1	3	0	28	307.507	6	↓ MOL2 SDF SMILES Flexibase

55000110

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-propyl-thiazol-5-yl]methyl]-2-methyl-propan-1-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	4.20	10.39	-39.37	2	3	1	33	308.515	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.20	9.17	-5.78	1	3	0	28	307.507	7	↓ MOL2 SDF SMILES Flexibase

55000113

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-propyl-thiazol-5-yl]methyl]-2-methoxy-ethanamine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	3.06	8.08	-39.35	2	4	1	42	310.487	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	6.65	-8.11	1	4	0	37	309.479	8	↓ MOL2 SDF SMILES Flexibase

55000115

Analogs

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Popular Name: [2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-methyl-thiazol-5-yl]methanamine [2-[(1S,4R)-5-azabicyclo[2.2.1]h…

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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)	1.63	4.64	-45.26	3	3	1	44	224.353	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.24	-6.94	2	3	0	42	223.345	2	↓ MOL2 SDF SMILES Flexibase

55000117

Analogs

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Popular Name: [2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-tert-butyl-thiazol-5-yl]methanamine [2-[(1S,4R)-5-azabicyclo[2.2.1]h…

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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)	3.36	6.53	-46.29	3	3	1	44	266.434	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	6.21	-6.71	2	3	0	42	265.426	3	↓ MOL2 SDF SMILES Flexibase

55000119

Analogs

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Popular Name: [2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-ethyl-thiazol-5-yl]methanamine [2-[(1S,4R)-5-azabicyclo[2.2.1]h…

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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)	2.20	5.43	-45.4	3	3	1	44	238.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	4.98	-6.79	2	3	0	42	237.372	3	↓ MOL2 SDF SMILES Flexibase

55000121

Analogs

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Popular Name: [2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-propyl-thiazol-5-yl]methanamine [2-[(1S,4R)-5-azabicyclo[2.2.1]h…

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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)	2.71	6.21	-46.7	3	3	1	44	252.407	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	5.83	-6.88	2	3	0	42	251.399	4	↓ MOL2 SDF SMILES Flexibase

55000124

Analogs

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Popular Name: 1-[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-methyl-thiazol-5-yl]-N-methyl-methanamine 1-[2-[(1S,4R)-5-azabicyclo[2.2.1…

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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)	2.01	6.51	-39.7	2	3	1	33	238.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.07	-6.38	1	3	0	28	237.372	3	↓ MOL2 SDF SMILES Flexibase

55000126

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-methyl-thiazol-5-yl]methyl]ethanamine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	2.38	7.4	-38.89	2	3	1	33	252.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	6.02	-6.02	1	3	0	28	251.399	4	↓ MOL2 SDF SMILES Flexibase

55000128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-methyl-thiazol-5-yl]methyl]propan-1-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	2.88	8.15	-39.55	2	3	1	33	266.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	6.79	-5.85	1	3	0	28	265.426	5	↓ MOL2 SDF SMILES Flexibase

55000130

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-methyl-thiazol-5-yl]methyl]propan-2-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	2.68	7.89	-37.03	2	3	1	33	266.434	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.7	-6.03	1	3	0	28	265.426	4	↓ MOL2 SDF SMILES Flexibase

55000134

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-methyl-thiazol-5-yl]methyl]-2-methyl-propan-2-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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	8.31	-34.96	2	3	1	33	280.461	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	7.1	-5.88	1	3	0	28	279.453	4	↓ MOL2 SDF SMILES Flexibase

55000136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-methyl-thiazol-5-yl]methyl]-2-methyl-propan-1-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	3.13	8.82	-39.36	2	3	1	33	280.461	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	7.45	-5.93	1	3	0	28	279.453	5	↓ MOL2 SDF SMILES Flexibase

55000138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-methyl-thiazol-5-yl]methyl]-2-methoxy-ethanamine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	1.99	6.51	-39.3	2	4	1	42	282.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	5.08	-8.22	1	4	0	37	281.425	6	↓ MOL2 SDF SMILES Flexibase

55000140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-tert-butyl-thiazol-5-yl]-N-methyl-methanamine 1-[2-[(1S,4R)-5-azabicyclo[2.2.1…

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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)	3.73	8.43	-40.25	2	3	1	33	280.461	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	7.02	-6.01	1	3	0	28	279.453	4	↓ MOL2 SDF SMILES Flexibase

55000141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-tert-butyl-thiazol-5-yl]methyl]ethanamine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	4.11	9.27	-38.85	2	3	1	33	294.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	8.23	-5.81	1	3	0	28	293.48	5	↓ MOL2 SDF SMILES Flexibase

55000144

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-tert-butyl-thiazol-5-yl]methyl]propan-1-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	4.61	10.02	-39.46	2	3	1	33	308.515	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	8.99	-5.63	1	3	0	28	307.507	6	↓ MOL2 SDF SMILES Flexibase

55000146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-tert-butyl-thiazol-5-yl]methyl]propan-2-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	4.40	9.74	-36.7	2	3	1	33	308.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	8.78	-5.75	1	3	0	28	307.507	5	↓ MOL2 SDF SMILES Flexibase

55000150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-ethyl-thiazol-5-yl]-N-methyl-methanamine 1-[2-[(1S,4R)-5-azabicyclo[2.2.1…

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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)	2.58	7.3	-39.76	2	3	1	33	252.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	5.86	-6.44	1	3	0	28	251.399	4	↓ MOL2 SDF SMILES Flexibase

55000151

Analogs

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Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-ethyl-thiazol-5-yl]methyl]ethanamine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	2.95	8.17	-38.58	2	3	1	33	266.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	6.79	-6.22	1	3	0	28	265.426	5	↓ MOL2 SDF SMILES Flexibase

55000154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-ethyl-thiazol-5-yl]methyl]propan-1-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	3.46	8.88	-39.92	2	3	1	33	280.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.52	-5.98	1	3	0	28	279.453	6	↓ MOL2 SDF SMILES Flexibase

55000156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-ethyl-thiazol-5-yl]methyl]propan-2-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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	8.69	-36.56	2	3	1	33	280.461	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	7.49	-5.92	1	3	0	28	279.453	5	↓ MOL2 SDF SMILES Flexibase

55000160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-4-ethyl-thiazol-5-yl]methyl]-2-methyl-propan-2-amine N-[[2-[(1S,4R)-5-azabicyclo[2.2.…

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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)	3.76	9.09	-34.63	2	3	1	33	294.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	7.89	-5.75	1	3	0	28	293.48	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 157601
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 = 157601 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=157601&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": "157601"        

    });
</script>

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