ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36533010

Analogs

4280692

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3R,4R,7R)-3-bromo-7-hydroxy-5-azabicyclo[2.2.1]heptan-5-yl]-phenyl-methanone [(1S,3R,4R,7R)-3-bromo-7-hydroxy…

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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)	1.33	4.25	-11.04	1	3	0	41	296.164	1	↓ MOL2 SDF SMILES Flexibase

53662652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(2-aminoethyl)phenyl]-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]methanone [3-(2-aminoethyl)phenyl]-[(1S,4R…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.76	5.7	-50.41	3	3	1	48	245.346	3	↓ MOL2 SDF SMILES Flexibase

53662653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(2-aminoethyl)phenyl]-[(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]methanone [3-(2-aminoethyl)phenyl]-[(1R,4S…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.76	5.72	-50.2	3	3	1	48	245.346	3	↓ MOL2 SDF SMILES Flexibase

54415087

Analogs

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Popular Name: (3-amino-4-nitro-phenyl)-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]methanone (3-amino-4-nitro-phenyl)-[(1S,4R…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	5.66	-10.24	2	6	0	92	261.281	2	↓ MOL2 SDF SMILES Flexibase

54415088

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-nitro-phenyl)-[(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]methanone (3-amino-4-nitro-phenyl)-[(1R,4S…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	5.69	-10.25	2	6	0	92	261.281	2	↓ MOL2 SDF SMILES Flexibase

54415089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-[3-(methylamino)-4-nitro-phenyl]methanone [(1S,4R)-5-azabicyclo[2.2.1]hept…

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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)	1.54	6.58	-10.36	1	6	0	78	275.308	3	↓ MOL2 SDF SMILES Flexibase

54415090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]-[3-(methylamino)-4-nitro-phenyl]methanone [(1R,4S)-5-azabicyclo[2.2.1]hept…

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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)	1.54	6.59	-10.35	1	6	0	78	275.308	3	↓ MOL2 SDF SMILES Flexibase

54415091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-[3-(ethylamino)-4-nitro-phenyl]methanone [(1S,4R)-5-azabicyclo[2.2.1]hept…

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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)	1.92	7.4	-10.11	1	6	0	78	289.335	4	↓ MOL2 SDF SMILES Flexibase

54415092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]-[3-(ethylamino)-4-nitro-phenyl]methanone [(1R,4S)-5-azabicyclo[2.2.1]hept…

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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)	1.92	7.42	-10.16	1	6	0	78	289.335	4	↓ MOL2 SDF SMILES Flexibase

54415679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-(3-hydrazino-4-nitro-phenyl)methanone [(1S,4R)-5-azabicyclo[2.2.1]hept…

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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)	0.93	5.38	-10.99	3	7	0	104	276.296	3	↓ MOL2 SDF SMILES Flexibase

54415680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]-(3-hydrazino-4-nitro-phenyl)methanone [(1R,4S)-5-azabicyclo[2.2.1]hept…

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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)	0.93	5.43	-10.98	3	7	0	104	276.296	3	↓ MOL2 SDF SMILES Flexibase

54416562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-(3-fluoro-4-nitro-phenyl)methanone [(1S,4R)-5-azabicyclo[2.2.1]hept…

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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)	1.85	7.62	-12.97	0	5	0	66	264.256	2	↓ MOL2 SDF SMILES Flexibase

54416563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]-(3-fluoro-4-nitro-phenyl)methanone [(1R,4S)-5-azabicyclo[2.2.1]hept…

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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)	1.85	7.64	-12.96	0	5	0	66	264.256	2	↓ MOL2 SDF SMILES Flexibase

62820236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-[2-(isopropylamino)phenyl]methanone [(1S,4R)-5-azabicyclo[2.2.1]hept…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	7.51	-7.96	1	3	0	32	258.365	3	↓ MOL2 SDF SMILES Flexibase

62820237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]-[2-(isopropylamino)phenyl]methanone [(1R,4S)-5-azabicyclo[2.2.1]hept…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	7.58	-8.03	1	3	0	32	258.365	3	↓ MOL2 SDF SMILES Flexibase

62823301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-4-fluoro-phenyl)-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]methanone (2-amino-4-fluoro-phenyl)-[(1S,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)	1.37	5.17	-7.06	2	3	0	46	234.274	1	↓ MOL2 SDF SMILES Flexibase

62823302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-4-fluoro-phenyl)-[(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]methanone (2-amino-4-fluoro-phenyl)-[(1R,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)	1.37	5.19	-6.9	2	3	0	46	234.274	1	↓ MOL2 SDF SMILES Flexibase

63006381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-[4-(ethylamino)-3,5-difluoro-phenyl]methanone [(1S,4R)-5-azabicyclo[2.2.1]hept…

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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)	2.21	6.56	-8	1	3	0	32	280.318	3	↓ MOL2 SDF SMILES Flexibase

63006382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]-[4-(ethylamino)-3,5-difluoro-phenyl]methanone [(1R,4S)-5-azabicyclo[2.2.1]hept…

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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)	2.21	6.58	-8.01	1	3	0	32	280.318	3	↓ MOL2 SDF SMILES Flexibase

63006383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-[3,5-difluoro-4-(propylamino)phenyl]methanone [(1S,4R)-5-azabicyclo[2.2.1]hept…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.72	7.33	-7.85	1	3	0	32	294.345	4	↓ MOL2 SDF SMILES Flexibase

63006384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]-[3,5-difluoro-4-(propylamino)phenyl]methanone [(1R,4S)-5-azabicyclo[2.2.1]hept…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.72	7.34	-7.87	1	3	0	32	294.345	4	↓ MOL2 SDF SMILES Flexibase

63006385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-3,5-difluoro-phenyl)-[(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]methanone (4-amino-3,5-difluoro-phenyl)-[(…

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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)	1.46	4.95	-8.35	2	3	0	46	252.264	1	↓ MOL2 SDF SMILES Flexibase

63006386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-3,5-difluoro-phenyl)-[(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]methanone (4-amino-3,5-difluoro-phenyl)-[(…

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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)	1.46	4.97	-8.34	2	3	0	46	252.264	1	↓ MOL2 SDF SMILES Flexibase

63006387

Analogs

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Popular Name: [(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-[3,5-difluoro-4-(methylamino)phenyl]methanone [(1S,4R)-5-azabicyclo[2.2.1]hept…

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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	5.76	-8.38	1	3	0	32	266.291	2	↓ MOL2 SDF SMILES Flexibase

63006388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]-[3,5-difluoro-4-(methylamino)phenyl]methanone [(1R,4S)-5-azabicyclo[2.2.1]hept…

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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	5.78	-8.39	1	3	0	32	266.291	2	↓ MOL2 SDF SMILES Flexibase

63007765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-(3,5-difluoro-4-hydrazino-phenyl)methanone [(1S,4R)-5-azabicyclo[2.2.1]hept…

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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)	1.22	4.74	-9.39	3	4	0	58	267.279	2	↓ MOL2 SDF SMILES Flexibase

63007766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]-(3,5-difluoro-4-hydrazino-phenyl)methanone [(1R,4S)-5-azabicyclo[2.2.1]hept…

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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)	1.22	4.76	-9.37	3	4	0	58	267.279	2	↓ MOL2 SDF SMILES Flexibase

63011757

Analogs

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Popular Name: [(1S,4R)-5-azabicyclo[2.2.1]heptan-5-yl]-(3,4,5-trifluorophenyl)methanone [(1S,4R)-5-azabicyclo[2.2.1]hept…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	7.06	-7.53	0	2	0	20	255.239	1	↓ MOL2 SDF SMILES Flexibase

63011758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4S)-5-azabicyclo[2.2.1]heptan-5-yl]-(3,4,5-trifluorophenyl)methanone [(1R,4S)-5-azabicyclo[2.2.1]hept…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	7.08	-7.44	0	2	0	20	255.239	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 94431
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 = 94431 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=94431&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": "94431"        

    });
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Physical Representations