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ZINC Item

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53662626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(2-aminoethyl)benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.13	6.37	-88.93	5	4	2	61	289.423	4	↓ MOL2 SDF SMILES Flexibase

53662629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(2-aminoethyl)benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.13	6.07	-88.04	5	4	2	61	289.423	4	↓ MOL2 SDF SMILES Flexibase

68863522

Analogs

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Popular Name: N4-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-N1-tert-butyl-terephthalamide N4-[(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)	2.55	8.01	-43.5	3	5	1	63	344.479	4	↓ MOL2 SDF SMILES Flexibase

68863529

Analogs

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Popular Name: N4-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-N1-tert-butyl-terephthalamide N4-[(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)	2.55	7.71	-42.61	3	5	1	63	344.479	4	↓ MOL2 SDF SMILES Flexibase

62823062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-amino-4-fluoro-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	5.85	-40.69	4	4	1	60	278.351	2	↓ MOL2 SDF SMILES Flexibase

62823063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-amino-4-fluoro-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	5.54	-39.4	4	4	1	60	278.351	2	↓ MOL2 SDF SMILES Flexibase

63006838

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-amino-3,5-difluoro-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.84	5.63	-41.08	4	4	1	60	296.341	2	↓ MOL2 SDF SMILES Flexibase

63006839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-amino-3,5-difluoro-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.84	5.34	-39.87	4	4	1	60	296.341	2	↓ MOL2 SDF SMILES Flexibase

63010994

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3,4,5-trifluoro-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	2.52	7.74	-44.21	2	3	1	34	299.316	2	↓ MOL2 SDF SMILES Flexibase

63010995

Analogs

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Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3,4,5-trifluoro-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	2.52	7.45	-42.91	2	3	1	34	299.316	2	↓ MOL2 SDF SMILES Flexibase

49562616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-amino-2-chloro-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.86	5.95	-42.19	4	4	1	60	294.806	2	↓ MOL2 SDF SMILES Flexibase

49562617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-amino-2-chloro-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.86	5.65	-40.63	4	4	1	60	294.806	2	↓ MOL2 SDF SMILES Flexibase

49562618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-amino-4-chloro-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	2.26	6.3	-39.95	4	4	1	60	294.806	2	↓ MOL2 SDF SMILES Flexibase

49562619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-amino-4-chloro-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	2.26	5.99	-38.73	4	4	1	60	294.806	2	↓ MOL2 SDF SMILES Flexibase

49562620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-amino-2-chloro-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.86	5.94	-42.06	4	4	1	60	294.806	2	↓ MOL2 SDF SMILES Flexibase

49562621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-amino-2-chloro-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.86	5.65	-40.52	4	4	1	60	294.806	2	↓ MOL2 SDF SMILES Flexibase

49562622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-amino-5-chloro-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	2.26	6.3	-37.19	4	4	1	60	294.806	2	↓ MOL2 SDF SMILES Flexibase

49562623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-amino-5-chloro-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	2.26	5.99	-36.6	4	4	1	60	294.806	2	↓ MOL2 SDF SMILES Flexibase

49562624

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-amino-4-methoxy-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.64	4.86	-41.9	4	5	1	69	290.387	3	↓ MOL2 SDF SMILES Flexibase

49562625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-amino-4-methoxy-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.64	4.56	-40.53	4	5	1	69	290.387	3	↓ MOL2 SDF SMILES Flexibase

49562626

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-amino-2-methyl-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	6.24	-39.06	4	4	1	60	274.388	2	↓ MOL2 SDF SMILES Flexibase

49562627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-amino-2-methyl-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	5.93	-38.07	4	4	1	60	274.388	2	↓ MOL2 SDF SMILES Flexibase

49562630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-amino-3-methyl-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	6.55	-38.51	4	4	1	60	274.388	2	↓ MOL2 SDF SMILES Flexibase

49562631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-amino-3-methyl-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	6.24	-37.44	4	4	1	60	274.388	2	↓ MOL2 SDF SMILES Flexibase

49562632

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-amino-6-methyl-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	5.85	-38.43	4	4	1	60	274.388	2	↓ MOL2 SDF SMILES Flexibase

49562633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-amino-6-methyl-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	5.55	-37.83	4	4	1	60	274.388	2	↓ MOL2 SDF SMILES Flexibase

49562634

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-amino-4-fluoro-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	5.53	-41.87	4	4	1	60	278.351	2	↓ MOL2 SDF SMILES Flexibase

49562635

Analogs

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Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-amino-4-fluoro-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	5.23	-40.57	4	4	1	60	278.351	2	↓ MOL2 SDF SMILES Flexibase

49562640

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-amino-2-fluoro-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.34	5.51	-44.59	4	4	1	60	278.351	2	↓ MOL2 SDF SMILES Flexibase

49562641

Analogs

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Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-amino-2-fluoro-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.34	5.22	-43.01	4	4	1	60	278.351	2	↓ MOL2 SDF SMILES Flexibase

49562654

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-amino-5-fluoro-4-methyl-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	6.24	-38.93	4	4	1	60	292.378	2	↓ MOL2 SDF SMILES Flexibase

49562655

Analogs

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Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-amino-5-fluoro-4-methyl-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	5.94	-38.11	4	4	1	60	292.378	2	↓ MOL2 SDF SMILES Flexibase

49562656

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-amino-5-methoxy-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.64	5.08	-37.39	4	5	1	69	290.387	3	↓ MOL2 SDF SMILES Flexibase

49562657

Analogs

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Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-amino-5-methoxy-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.64	4.77	-36.86	4	5	1	69	290.387	3	↓ MOL2 SDF SMILES Flexibase

49562664

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-amino-4-bromo-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	2.40	6.14	-40.98	4	4	1	60	339.257	2	↓ MOL2 SDF SMILES Flexibase

49562665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-amino-4-bromo-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	2.40	5.84	-39.75	4	4	1	60	339.257	2	↓ MOL2 SDF SMILES Flexibase

49562666

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-amino-2-methoxy-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	5.97	-42.38	4	5	1	69	290.387	3	↓ MOL2 SDF SMILES Flexibase

49562667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-amino-2-methoxy-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	5.68	-41.01	4	5	1	69	290.387	3	↓ MOL2 SDF SMILES Flexibase

49562670

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2,4-diamino-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	0.66	3.65	-38.92	6	5	1	86	275.376	2	↓ MOL2 SDF SMILES Flexibase

49562671

Analogs

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Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2,4-diamino-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	0.66	3.36	-37.86	6	5	1	86	275.376	2	↓ MOL2 SDF SMILES Flexibase

49562672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3,5-diamino-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	0.26	3.3	-40.96	6	5	1	86	275.376	2	↓ MOL2 SDF SMILES Flexibase

49562673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3,5-diamino-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	0.26	3.01	-39.71	6	5	1	86	275.376	2	↓ MOL2 SDF SMILES Flexibase

49562674

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-amino-4,5-dichloro-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	6.48	-39.72	4	4	1	60	329.251	2	↓ MOL2 SDF SMILES Flexibase

49562675

Analogs

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Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-amino-4,5-dichloro-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	6.18	-38.82	4	4	1	60	329.251	2	↓ MOL2 SDF SMILES Flexibase

49562678

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-amino-2,4-difluoro-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.84	5.59	-45.83	4	4	1	60	296.341	2	↓ MOL2 SDF SMILES Flexibase

49562679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-amino-2,4-difluoro-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.84	5.3	-44.03	4	4	1	60	296.341	2	↓ MOL2 SDF SMILES Flexibase

49562684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-amino-2-methyl-benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	6.12	-39.67	4	4	1	60	274.388	2	↓ MOL2 SDF SMILES Flexibase

49562685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-amino-2-methyl-benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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	5.81	-38.35	4	4	1	60	274.388	2	↓ MOL2 SDF SMILES Flexibase

49562955

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(aminomethyl)benzamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.34	5.58	-89.29	5	4	2	61	275.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.18	-41.52	4	4	1	60	274.388	3	↓ MOL2 SDF SMILES Flexibase

49562956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(aminomethyl)benzamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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)	1.34	5.29	-88.3	5	4	2	61	275.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	4.89	-40.09	4	4	1	60	274.388	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 108908
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 = 108908 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=108908&filter.purchasability=annotated

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<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": "108908"        

    });
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