ZINC 12

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ZINC Item

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52812752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-(3-methyl-5-nitro-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-(3-methyl-5-nitro-2-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)	2.44	8.84	-43.23	2	6	1	75	277.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	6.58	-5.34	1	6	0	74	276.34	3	↓ MOL2 SDF SMILES Flexibase

52812753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-(3-methyl-5-nitro-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-(3-methyl-5-nitro-2-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)	2.44	8.61	-42.14	2	6	1	75	277.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	6.48	-6.29	1	6	0	74	276.34	3	↓ MOL2 SDF SMILES Flexibase

52813212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-methyl-pyridine-2,5-diamine N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.97	6.03	-33.58	4	4	1	55	247.366	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.77	-3.96	3	4	0	54	246.358	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	6.36	-83.24	5	4	2	57	248.374	2	↓ MOL2 SDF SMILES Flexibase

52813213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-methyl-pyridine-2,5-diamine N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.97	5.78	-32.84	4	4	1	55	247.366	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.65	-4.7	3	4	0	54	246.358	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	6.13	-83.29	5	4	2	57	248.374	2	↓ MOL2 SDF SMILES Flexibase

54700830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-(3-fluoro-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-(3-fluoro-2-pyridyl)-…

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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	7.48	-32.77	2	3	1	29	236.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	5.22	-3.59	1	3	0	28	235.306	2	↓ MOL2 SDF SMILES Flexibase

54700831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-(3-fluoro-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-(3-fluoro-2-pyridyl)-…

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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	7.26	-33.01	2	3	1	29	236.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	5.12	-3.76	1	3	0	28	235.306	2	↓ MOL2 SDF SMILES Flexibase

69466089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-(6-bromo-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-(6-bromo-2-pyridyl)-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)	3.09	7.5	-37.91	2	3	1	29	297.22	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	5.24	-4.73	1	3	0	28	296.212	2	↓ MOL2 SDF SMILES Flexibase

69466091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-(6-bromo-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-(6-bromo-2-pyridyl)-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)	3.09	7.28	-39.14	2	3	1	29	297.22	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	5.14	-3.9	1	3	0	28	296.212	2	↓ MOL2 SDF SMILES Flexibase

49564197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-6-methoxy-pyridine-2,5-diamine N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	3.46	-36.87	4	5	1	65	263.365	3	↓ MOL2 SDF SMILES Flexibase

49564198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-6-methoxy-pyridine-2,5-diamine N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	3.24	-37.88	4	5	1	65	263.365	3	↓ MOL2 SDF SMILES Flexibase

49564200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-6-ethoxy-pyridine-2,5-diamine N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.15	4.4	-36.76	4	5	1	65	277.392	4	↓ MOL2 SDF SMILES Flexibase

49564201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-6-ethoxy-pyridine-2,5-diamine N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.15	4.18	-37.78	4	5	1	65	277.392	4	↓ MOL2 SDF SMILES Flexibase

49564202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-6-isopropoxy-pyridine-2,5-diamine N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.51	5.32	-36.52	4	5	1	65	291.419	4	↓ MOL2 SDF SMILES Flexibase

49564203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-6-isopropoxy-pyridine-2,5-diamine N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.51	5.1	-37.36	4	5	1	65	291.419	4	↓ MOL2 SDF SMILES Flexibase

49564204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-6-propoxy-pyridine-2,5-diamine N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.65	5.2	-36.57	4	5	1	65	291.419	5	↓ MOL2 SDF SMILES Flexibase

49564205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-6-propoxy-pyridine-2,5-diamine N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.65	4.98	-37.56	4	5	1	65	291.419	5	↓ MOL2 SDF SMILES Flexibase

49564269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-5-amino-pyridine-3-carbonitrile 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.28	5.66	-33.98	4	5	1	79	258.349	2	↓ MOL2 SDF SMILES Flexibase

49564270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-5-amino-pyridine-3-carbonitrile 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.28	5.43	-34.85	4	5	1	79	258.349	2	↓ MOL2 SDF SMILES Flexibase

49564281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]pyridine-2,5-diamine N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.59	4.88	-35.09	4	4	1	55	233.339	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	5.34	-83.33	5	4	2	57	234.347	2	↓ MOL2 SDF SMILES Flexibase

49564282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]pyridine-2,5-diamine N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.59	4.65	-36.21	4	4	1	55	233.339	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	5.12	-82.68	5	4	2	57	234.347	2	↓ MOL2 SDF SMILES Flexibase

49564288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-bromo-pyridine-2,3-diamine N2-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.33	6.11	-36.19	4	4	1	55	312.235	2	↓ MOL2 SDF SMILES Flexibase

49564289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-bromo-pyridine-2,3-diamine N2-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.33	5.88	-35.27	4	4	1	55	312.235	2	↓ MOL2 SDF SMILES Flexibase

49564313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-5-amino-pyridine-3-carboxamide 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	0.34	2.41	-31.85	6	6	1	98	276.364	3	↓ MOL2 SDF SMILES Flexibase

49564314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-5-amino-pyridine-3-carboxamide 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	0.34	2.16	-33.07	6	6	1	98	276.364	3	↓ MOL2 SDF SMILES Flexibase

49568892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-(6-methyl-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-(6-methyl-2-pyridyl)-…

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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	8.05	-82.78	3	3	2	31	233.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	7.61	-35.4	2	3	1	29	232.351	2	↓ MOL2 SDF SMILES Flexibase

49568893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-(6-methyl-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-(6-methyl-2-pyridyl)-…

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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	7.84	-82.08	3	3	2	31	233.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	7.39	-36.37	2	3	1	29	232.351	2	↓ MOL2 SDF SMILES Flexibase

49568894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-(5-chloro-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-(5-chloro-2-pyridyl)-…

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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)	2.79	7.49	-37.12	2	3	1	29	252.769	2	↓ MOL2 SDF SMILES Flexibase

49568895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-(5-chloro-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-(5-chloro-2-pyridyl)-…

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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)	2.79	7.27	-37.98	2	3	1	29	252.769	2	↓ MOL2 SDF SMILES Flexibase

49568900

Analogs

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Popular Name: (1R,8aR)-N-(3-chloro-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-(3-chloro-2-pyridyl)-…

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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)	2.57	7.95	-32.2	2	3	1	29	252.769	2	↓ MOL2 SDF SMILES Flexibase

49568901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-(3-chloro-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-(3-chloro-2-pyridyl)-…

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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)	2.57	7.73	-32.41	2	3	1	29	252.769	2	↓ MOL2 SDF SMILES Flexibase

49568912

Analogs

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Popular Name: (1R,8aR)-N-(3,5-dichloro-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-(3,5-dichloro-2-pyrid…

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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	8.44	-33.35	2	3	1	29	287.214	2	↓ MOL2 SDF SMILES Flexibase

49568913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-(3,5-dichloro-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-(3,5-dichloro-2-pyrid…

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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	8.23	-33.32	2	3	1	29	287.214	2	↓ MOL2 SDF SMILES Flexibase

49568916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]pyridine-3-carboxamide 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	0.71	4.53	-32.14	4	5	1	72	261.349	3	↓ MOL2 SDF SMILES Flexibase

49568917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]pyridine-3-carboxamide 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	0.71	4.32	-33.51	4	5	1	72	261.349	3	↓ MOL2 SDF SMILES Flexibase

49568918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[3-(trifluoromethyl)-2-pyridyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[3-(trifluoromethyl)-…

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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)	2.79	8.55	-32.76	2	3	1	29	286.321	3	↓ MOL2 SDF SMILES Flexibase

49568919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[3-(trifluoromethyl)-2-pyridyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[3-(trifluoromethyl)-…

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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)	2.79	8.32	-33.17	2	3	1	29	286.321	3	↓ MOL2 SDF SMILES Flexibase

49568920

Analogs

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Popular Name: ethyl ethyl

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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)	2.10	9.19	-31.5	2	5	1	56	290.387	5	↓ MOL2 SDF SMILES Flexibase

49568921

Analogs

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Popular Name: ethyl ethyl

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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)	2.10	8.99	-32.65	2	5	1	56	290.387	5	↓ MOL2 SDF SMILES Flexibase

49568922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]pyridine-4-carbonitrile 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.65	7.37	-38.71	2	4	1	53	243.334	2	↓ MOL2 SDF SMILES Flexibase

49568923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]pyridine-4-carbonitrile 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.65	7.15	-38.89	2	4	1	53	243.334	2	↓ MOL2 SDF SMILES Flexibase

49568924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-(5-methyl-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-(5-methyl-2-pyridyl)-…

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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	8.11	-84.57	3	3	2	31	233.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	7.63	-35.26	2	3	1	29	232.351	2	↓ MOL2 SDF SMILES Flexibase

49568925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-(5-methyl-2-pyridyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-(5-methyl-2-pyridyl)-…

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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	7.9	-83.67	3	3	2	31	233.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	7.42	-36.19	2	3	1	29	232.351	2	↓ MOL2 SDF SMILES Flexibase

49570353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]pyridine-3-carbothioamide 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	6.63	-39.84	4	4	1	55	277.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	6.97	-99.96	5	4	2	57	278.425	3	↓ MOL2 SDF SMILES Flexibase

49570354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]pyridine-3-carbothioamide 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	6.43	-41.85	4	4	1	55	277.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	6.72	-102.04	5	4	2	57	278.425	3	↓ MOL2 SDF SMILES Flexibase

49570355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]pyridine-3-carbothioamide 6-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.74	6.19	-47.23	4	4	1	55	277.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	6.67	-108.39	5	4	2	57	278.425	3	↓ MOL2 SDF SMILES Flexibase

49570356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]pyridine-3-carbothioamide 6-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.74	5.97	-47.58	4	4	1	55	277.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	6.44	-106.99	5	4	2	57	278.425	3	↓ MOL2 SDF SMILES Flexibase

49570357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]pyridine-4-carbothioamide 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	6.21	-40.98	4	4	1	55	277.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	6.69	-99.35	5	4	2	57	278.425	3	↓ MOL2 SDF SMILES Flexibase

49570358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]pyridine-4-carbothioamide 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	5.99	-39.99	4	4	1	55	277.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	6.48	-96.17	5	4	2	57	278.425	3	↓ MOL2 SDF SMILES Flexibase

49570369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-4,6-dimethyl-pyridine-3-carbothioamide 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.51	7.77	-41.31	4	4	1	55	305.471	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	8.07	-96.36	5	4	2	57	306.479	3	↓ MOL2 SDF SMILES Flexibase

49570370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-4,6-dimethyl-pyridine-3-carbothioamide 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.51	7.56	-40.33	4	4	1	55	305.471	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	7.86	-96.48	5	4	2	57	306.479	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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