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ZINC Item

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61701873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(3-methylisoxazol-5-yl)methyl]benzene-1,3-diamine 4-methyl-N1-[(3-methylisoxazol-5…

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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)	2.00	3.52	-7.53	3	4	0	64	217.272	3	↓ MOL2 SDF SMILES Flexibase

44995594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methylisoxazol-5-yl)methyl]-2-nitro-aniline N-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.05	5.81	-13.18	1	6	0	84	233.227	4	↓ MOL2 SDF SMILES Flexibase

44995637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-methylisoxazol-5-yl)methylamino]-N-propyl-benzenesulfonamide 2-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	3.11	-12.72	2	6	0	84	309.391	7	↓ MOL2 SDF SMILES Flexibase

44995641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-methylisoxazol-5-yl)methylamino]-N-propyl-benzenesulfonamide 4-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	2.65	-13.91	2	6	0	84	309.391	7	↓ MOL2 SDF SMILES Flexibase

44995643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methylisoxazol-5-yl)methyl]-2-propylsulfonyl-aniline N-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	4.55	-17.09	1	5	0	72	294.376	6	↓ MOL2 SDF SMILES Flexibase

44995645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-[(3-methylisoxazol-5-yl)methylamino]benzenesulfonamide N-ethyl-2-[(3-methylisoxazol-5-y…

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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	2.34	-12.95	2	6	0	84	295.364	6	↓ MOL2 SDF SMILES Flexibase

44995647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methylisoxazol-5-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline N-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	6.34	-16.05	1	6	0	84	301.224	5	↓ MOL2 SDF SMILES Flexibase

44995649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-4-[(3-methylisoxazol-5-yl)methylamino]benzenesulfonamide N-isopropyl-4-[(3-methylisoxazol…

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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)	1.88	2.53	-14.02	2	6	0	84	309.391	6	↓ MOL2 SDF SMILES Flexibase

44995651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methylisoxazol-5-yl)methyl]-2-(trifluoromethylsulfonyl)aniline N-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.95	3.76	-12.69	1	5	0	72	320.292	5	↓ MOL2 SDF SMILES Flexibase

44995655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methylisoxazol-5-yl)methyl]-2-methylsulfonyl-aniline N-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	2.86	-17.39	1	5	0	72	266.322	4	↓ MOL2 SDF SMILES Flexibase

44995657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-methylisoxazol-5-yl)methylamino]benzenesulfonamide 4-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.83	-0.17	-15.28	3	6	0	98	267.31	4	↓ MOL2 SDF SMILES Flexibase

44995659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methylisoxazol-5-yl)methyl]-4-propylsulfonyl-aniline N-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.89	4.09	-15.18	1	5	0	72	294.376	6	↓ MOL2 SDF SMILES Flexibase

44995661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-4-[(3-methylisoxazol-5-yl)methylamino]benzenesulfonamide N-methyl-4-[(3-methylisoxazol-5-…

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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)	1.21	1.04	-14.44	2	6	0	84	281.337	5	↓ MOL2 SDF SMILES Flexibase

44995667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethylsulfonyl-N-[(3-methylisoxazol-5-yl)methyl]aniline 4-ethylsulfonyl-N-[(3-methylisox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.38	3.29	-15.38	1	5	0	72	280.349	5	↓ MOL2 SDF SMILES Flexibase

44995669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(difluoromethylsulfonyl)-N-[(3-methylisoxazol-5-yl)methyl]aniline 2-(difluoromethylsulfonyl)-N-[(3…

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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)	1.96	3.55	-14.1	1	5	0	72	302.302	5	↓ MOL2 SDF SMILES Flexibase

44995671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethylsulfonyl-N-[(3-methylisoxazol-5-yl)methyl]aniline 2-ethylsulfonyl-N-[(3-methylisox…

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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	3.75	-17.22	1	5	0	72	280.349	5	↓ MOL2 SDF SMILES Flexibase

44995673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-methylisoxazol-5-yl)methylamino]benzenesulfonamide 2-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.79	0.2	-17	3	6	0	98	267.31	4	↓ MOL2 SDF SMILES Flexibase

44995675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[(3-methylisoxazol-5-yl)methylamino]benzenesulfonamide N,N-dimethyl-2-[(3-methylisoxazo…

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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)	1.40	3.6	-12.95	1	6	0	75	295.364	5	↓ MOL2 SDF SMILES Flexibase

44995677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-2-[(3-methylisoxazol-5-yl)methylamino]benzenesulfonamide N-isopropyl-2-[(3-methylisoxazol…

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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)	1.83	3.03	-12.89	2	6	0	84	309.391	6	↓ MOL2 SDF SMILES Flexibase

44995681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methylisoxazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)aniline N-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.56	3	-11.72	1	5	0	72	320.292	5	↓ MOL2 SDF SMILES Flexibase

44995683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(3-methylisoxazol-5-yl)methylamino]benzenesulfonamide N-methyl-2-[(3-methylisoxazol-5-…

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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)	1.16	1.51	-13.33	2	6	0	84	281.337	5	↓ MOL2 SDF SMILES Flexibase

44995690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-4-[(3-methylisoxazol-5-yl)methylamino]benzenesulfonamide N-ethyl-4-[(3-methylisoxazol-5-y…

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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)	1.58	1.89	-14.06	2	6	0	84	295.364	6	↓ MOL2 SDF SMILES Flexibase

44995731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[(3-methylisoxazol-5-yl)methylamino]benzonitrile 3-fluoro-4-[(3-methylisoxazol-5-…

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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	5.36	-11.56	1	4	0	62	231.23	3	↓ MOL2 SDF SMILES Flexibase

44995747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[(3-methylisoxazol-5-yl)methyl]-5-nitro-aniline 3-fluoro-N-[(3-methylisoxazol-5-…

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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)	2.19	5.64	-10.6	1	6	0	84	251.217	4	↓ MOL2 SDF SMILES Flexibase

44995757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methylisoxazol-5-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline N-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	6.79	-13.24	1	6	0	84	301.224	5	↓ MOL2 SDF SMILES Flexibase

44995783

Analogs

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Popular Name: 4-methoxy-N-[(3-methylisoxazol-5-yl)methyl]-2-nitro-aniline 4-methoxy-N-[(3-methylisoxazol-5…

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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)	2.08	5.1	-14.31	1	7	0	93	263.253	5	↓ MOL2 SDF SMILES Flexibase

44995785

Analogs

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Popular Name: 2,3,4,5,6-pentafluoro-N-[(3-methylisoxazol-5-yl)methyl]aniline 2,3,4,5,6-pentafluoro-N-[(3-meth…

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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)	2.67	5.12	-6.62	1	3	0	38	278.18	3	↓ MOL2 SDF SMILES Flexibase

44995820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(3-methylisoxazol-5-yl)methyl]-2-nitro-aniline 4-chloro-N-[(3-methylisoxazol-5-…

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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)	2.70	6.33	-12.32	1	6	0	84	267.672	4	↓ MOL2 SDF SMILES Flexibase

44995829

Analogs

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Popular Name: 2-fluoro-N-[(3-methylisoxazol-5-yl)methyl]-4-nitro-aniline 2-fluoro-N-[(3-methylisoxazol-5-…

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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)	2.19	5.67	-12.77	1	6	0	84	251.217	4	↓ MOL2 SDF SMILES Flexibase

44995833

Analogs

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Popular Name: 4-methyl-N-[(3-methylisoxazol-5-yl)methyl]-2-nitro-aniline 4-methyl-N-[(3-methylisoxazol-5-…

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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)	2.47	6.48	-12.88	1	6	0	84	247.254	4	↓ MOL2 SDF SMILES Flexibase

44995835

Analogs

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Popular Name: 3-methyl-N-[(3-methylisoxazol-5-yl)methyl]-4-nitro-aniline 3-methyl-N-[(3-methylisoxazol-5-…

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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)	2.47	6.2	-12.28	1	6	0	84	247.254	4	↓ MOL2 SDF SMILES Flexibase

44995837

Analogs

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Popular Name: 4-(difluoromethylsulfonyl)-N-[(3-methylisoxazol-5-yl)methyl]aniline 4-(difluoromethylsulfonyl)-N-[(3…

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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)	1.57	2.8	-13.26	1	5	0	72	302.302	5	↓ MOL2 SDF SMILES Flexibase

44995839

Analogs

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Popular Name: 4-[(3-methylisoxazol-5-yl)methylamino]-3-nitro-benzamide 4-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	2.6	-22.56	3	8	0	127	276.252	5	↓ MOL2 SDF SMILES Flexibase

52841352

Analogs

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Popular Name: N1-[(3-methylisoxazol-5-yl)methyl]-4-nitro-benzene-1,2-diamine N1-[(3-methylisoxazol-5-yl)methy…

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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)	1.51	3.74	-12.83	3	7	0	110	248.242	4	↓ MOL2 SDF SMILES Flexibase

52859034

Analogs

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Popular Name: 5-chloro-2-[(3-methylisoxazol-5-yl)methylamino]benzenecarbothioamide 5-chloro-2-[(3-methylisoxazol-5-…

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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)	2.54	4.64	-17.7	3	4	0	64	281.768	4	↓ MOL2 SDF SMILES Flexibase

52904680

Analogs

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Popular Name: 2-chloro-6-[(3-methylisoxazol-5-yl)methylamino]benzonitrile 2-chloro-6-[(3-methylisoxazol-5-…

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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)	2.48	5.69	-13.18	1	4	0	62	247.685	3	↓ MOL2 SDF SMILES Flexibase

52907559

Analogs

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Popular Name: 2-chloro-6-[(3-methylisoxazol-5-yl)methylamino]benzenecarbothioamide 2-chloro-6-[(3-methylisoxazol-5-…

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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	4.54	-14.94	3	4	0	64	281.768	4	↓ MOL2 SDF SMILES Flexibase

60533451

Analogs

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Popular Name: 4-methyl-N-[(3-methylisoxazol-5-yl)methyl]-3-nitro-aniline 4-methyl-N-[(3-methylisoxazol-5-…

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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)	2.47	6.21	-12.65	1	6	0	84	247.254	4	↓ MOL2 SDF SMILES Flexibase

60572598

Analogs

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Popular Name: 2-methyl-N-[(3-methylisoxazol-5-yl)methyl]-3-nitro-aniline 2-methyl-N-[(3-methylisoxazol-5-…

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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)	2.45	6.33	-12.29	1	6	0	84	247.254	4	↓ MOL2 SDF SMILES Flexibase

52379808

Analogs

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Popular Name: N-methyl-N-[[3-(methylaminomethyl)isoxazol-5-yl]methyl]aniline N-methyl-N-[[3-(methylaminomethy…

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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)	1.96	5.78	-43.56	2	4	1	46	232.307	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	4.32	-6.28	1	4	0	41	231.299	5	↓ MOL2 SDF SMILES Flexibase

52379810

Analogs

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Popular Name: N-[[3-(ethylaminomethyl)isoxazol-5-yl]methyl]-N-methyl-aniline N-[[3-(ethylaminomethyl)isoxazol…

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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)	2.34	6.64	-42.54	2	4	1	46	246.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	5.26	-6.06	1	4	0	41	245.326	6	↓ MOL2 SDF SMILES Flexibase

52379812

Analogs

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Popular Name: N-methyl-N-[[3-(propylaminomethyl)isoxazol-5-yl]methyl]aniline N-methyl-N-[[3-(propylaminomethy…

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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)	2.84	7.39	-43.4	2	4	1	46	260.361	7	↓ MOL2 SDF SMILES Flexibase

52379814

Analogs

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Popular Name: N-[[3-[(isopropylamino)methyl]isoxazol-5-yl]methyl]-N-methyl-aniline N-[[3-[(isopropylamino)methyl]is…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	7.16	-41.13	2	4	1	46	260.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	5.94	-5.9	1	4	0	41	259.353	6	↓ MOL2 SDF SMILES Flexibase

52379818

Analogs

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Popular Name: N-[[3-[(tert-butylamino)methyl]isoxazol-5-yl]methyl]-N-methyl-aniline N-[[3-[(tert-butylamino)methyl]i…

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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)	3.15	7.59	-38.85	2	4	1	46	274.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	6.35	-5.78	1	4	0	41	273.38	6	↓ MOL2 SDF SMILES Flexibase

52379820

Analogs

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Popular Name: N-[[3-[(isobutylamino)methyl]isoxazol-5-yl]methyl]-N-methyl-aniline N-[[3-[(isobutylamino)methyl]iso…

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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)	3.08	8.08	-43.49	2	4	1	46	274.388	7	↓ MOL2 SDF SMILES Flexibase

52379855

Analogs

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Popular Name: N-[[3-(aminomethyl)isoxazol-5-yl]methyl]-N-methyl-aniline N-[[3-(aminomethyl)isoxazol-5-yl…

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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)	1.58	3.91	-49.14	3	4	1	57	218.28	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.5	-8.05	2	4	0	55	217.272	4	↓ MOL2 SDF SMILES Flexibase

52417789

Analogs

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Popular Name: N-ethyl-2-methyl-N-[[3-(methylaminomethyl)isoxazol-5-yl]methyl]aniline N-ethyl-2-methyl-N-[[3-(methylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.74	7.81	-41.12	2	4	1	46	260.361	6	↓ MOL2 SDF SMILES Flexibase

52417790

Analogs

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Popular Name: N-ethyl-N-[[3-(ethylaminomethyl)isoxazol-5-yl]methyl]-2-methyl-aniline N-ethyl-N-[[3-(ethylaminomethyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.11	8.93	-39.64	2	4	1	46	274.388	7	↓ MOL2 SDF SMILES Flexibase

52417791

Analogs

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Popular Name: N-ethyl-2-methyl-N-[[3-(propylaminomethyl)isoxazol-5-yl]methyl]aniline N-ethyl-2-methyl-N-[[3-(propylam…

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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)	3.62	9.68	-40.42	2	4	1	46	288.415	8	↓ MOL2 SDF SMILES Flexibase

52417792

Analogs

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Popular Name: N-ethyl-N-[[3-[(isopropylamino)methyl]isoxazol-5-yl]methyl]-2-methyl-aniline N-ethyl-N-[[3-[(isopropylamino)m…

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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)	3.41	9.18	-38.83	2	4	1	46	288.415	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 6904 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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