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ZINC Item

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52813794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(1,3-benzoxazol-2-ylsulfanyl)-5-methyl-pyridin-3-amine 6-(1,3-benzoxazol-2-ylsulfanyl)-…

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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)	3.28	3.38	-12.8	2	4	0	65	257.318	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	3.98	-26.35	3	4	1	66	258.326	2	↓ MOL2 SDF SMILES Flexibase

37066231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-chloro-3-nitro-2-pyridyl)sulfanyl]-1,3-benzoxazole 2-[(6-chloro-3-nitro-2-pyridyl)s…

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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)	4.18	5.23	-12.47	0	6	0	85	307.718	3	↓ MOL2 SDF SMILES Flexibase

37077902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(1,3-benzoxazol-2-ylsulfanyl)-2-propoxy-pyridin-3-amine 6-(1,3-benzoxazol-2-ylsulfanyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.96	3.31	-12.01	2	5	0	74	301.371	5	↓ MOL2 SDF SMILES Flexibase

37077903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(1,3-benzoxazol-2-ylsulfanyl)-2-isopropoxy-pyridin-3-amine 6-(1,3-benzoxazol-2-ylsulfanyl)-…

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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)	3.82	3.92	-11.13	2	5	0	74	301.371	4	↓ MOL2 SDF SMILES Flexibase

37077904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxy-pyridin-3-amine 6-(1,3-benzoxazol-2-ylsulfanyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	2.7	-12.02	2	5	0	74	287.344	4	↓ MOL2 SDF SMILES Flexibase

37077906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(1,3-benzoxazol-2-ylsulfanyl)-2-methoxy-pyridin-3-amine 6-(1,3-benzoxazol-2-ylsulfanyl)-…

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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	1.74	-11.9	2	5	0	74	273.317	3	↓ MOL2 SDF SMILES Flexibase

54701164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-fluoro-2-pyridyl)sulfanyl]-1,3-benzoxazol-6-amine 2-[(3-fluoro-2-pyridyl)sulfanyl]…

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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)	2.42	2.87	-12.2	2	4	0	65	261.281	2	↓ MOL2 SDF SMILES Flexibase

54701166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-fluoro-2-pyridyl)sulfanyl]-1,3-benzoxazol-5-amine 2-[(3-fluoro-2-pyridyl)sulfanyl]…

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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)	2.42	2.16	-12.93	2	4	0	65	261.281	2	↓ MOL2 SDF SMILES Flexibase

69466490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-bromo-2-pyridyl)sulfanyl]-1,3-benzoxazole 2-[(6-bromo-2-pyridyl)sulfanyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.40	4.74	-12.54	0	3	0	39	307.172	2	↓ MOL2 SDF SMILES Flexibase

42140106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-(1,3-benzoxazol-2-ylsulfanyl)pyridine-3-carboxamide 5-amino-2-(1,3-benzoxazol-2-ylsu…

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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	-1.07	-19.85	4	6	0	108	286.316	3	↓ MOL2 SDF SMILES Flexibase

42143843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,5-dichloro-2-pyridyl)sulfanyl]-1,3-benzoxazol-6-amine 2-[(3,5-dichloro-2-pyridyl)sulfa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	3.76	-8.9	2	4	0	65	312.181	2	↓ MOL2 SDF SMILES Flexibase

42143844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-chloro-2-pyridyl)sulfanyl]-1,3-benzoxazol-6-amine 2-[(5-chloro-2-pyridyl)sulfanyl]…

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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	3.31	-10.7	2	4	0	65	277.736	2	↓ MOL2 SDF SMILES Flexibase

42143847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-bromo-2-pyridyl)sulfanyl]-1,3-benzoxazol-6-amine 2-[(5-bromo-2-pyridyl)sulfanyl]-…

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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)	3.28	3.41	-10.58	2	4	0	65	322.187	2	↓ MOL2 SDF SMILES Flexibase

42143855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-3-carbonitrile 2-[(6-amino-1,3-benzoxazol-2-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)	2.01	3.12	-13.9	2	5	0	89	268.301	2	↓ MOL2 SDF SMILES Flexibase

42143857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-3-carbonitrile 6-[(6-amino-1,3-benzoxazol-2-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)	2.06	3.21	-12.76	2	5	0	89	268.301	2	↓ MOL2 SDF SMILES Flexibase

42143861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-4-carbonitrile 2-[(6-amino-1,3-benzoxazol-2-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)	2.01	3.2	-12	2	5	0	89	268.301	2	↓ MOL2 SDF SMILES Flexibase

42143863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(trifluoromethyl)-2-pyridyl]sulfanyl]-1,3-benzoxazol-6-amine 2-[[3-(trifluoromethyl)-2-pyridy…

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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	3.69	-12.19	2	4	0	65	311.288	3	↓ MOL2 SDF SMILES Flexibase

42143868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(trifluoromethyl)-2-pyridyl]sulfanyl]-1,3-benzoxazol-6-amine 2-[[5-(trifluoromethyl)-2-pyridy…

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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)	3.20	3.77	-11.01	2	4	0	65	311.288	3	↓ MOL2 SDF SMILES Flexibase

42143873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-3-carboxamide 2-[(6-amino-1,3-benzoxazol-2-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)	1.07	-0.39	-19.24	4	6	0	108	286.316	3	↓ MOL2 SDF SMILES Flexibase

42143880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chloro-2-pyridyl)sulfanyl]-1,3-benzoxazol-6-amine 2-[(3-chloro-2-pyridyl)sulfanyl]…

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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)	2.93	3.27	-11.72	2	4	0	65	277.736	2	↓ MOL2 SDF SMILES Flexibase

42143893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-4,6-dimethyl-pyridine-3-carbonitrile 2-[(6-amino-1,3-benzoxazol-2-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)	2.82	4.22	-13.17	2	5	0	89	296.355	2	↓ MOL2 SDF SMILES Flexibase

42143898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-methyl-2-pyridyl)sulfanyl]-1,3-benzoxazol-6-amine 2-[(6-methyl-2-pyridyl)sulfanyl]…

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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)	2.35	3.41	-12.46	2	4	0	65	257.318	2	↓ MOL2 SDF SMILES Flexibase

42143992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,5-dichloro-2-pyridyl)sulfanyl]-1,3-benzoxazol-5-amine 2-[(3,5-dichloro-2-pyridyl)sulfa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	3.05	-9.27	2	4	0	65	312.181	2	↓ MOL2 SDF SMILES Flexibase

42143993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-chloro-2-pyridyl)sulfanyl]-1,3-benzoxazol-5-amine 2-[(5-chloro-2-pyridyl)sulfanyl]…

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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	2.6	-10.89	2	4	0	65	277.736	2	↓ MOL2 SDF SMILES Flexibase

42143998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-bromo-2-pyridyl)sulfanyl]-1,3-benzoxazol-5-amine 2-[(5-bromo-2-pyridyl)sulfanyl]-…

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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)	3.28	2.7	-10.82	2	4	0	65	322.187	2	↓ MOL2 SDF SMILES Flexibase

42144006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-3-carbonitrile 2-[(5-amino-1,3-benzoxazol-2-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)	2.01	2.41	-15.01	2	5	0	89	268.301	2	↓ MOL2 SDF SMILES Flexibase

42144008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-3-carbonitrile 6-[(5-amino-1,3-benzoxazol-2-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)	2.06	2.5	-13.26	2	5	0	89	268.301	2	↓ MOL2 SDF SMILES Flexibase

42144011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-4-carbonitrile 2-[(5-amino-1,3-benzoxazol-2-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)	2.01	2.5	-12.77	2	5	0	89	268.301	2	↓ MOL2 SDF SMILES Flexibase

42144013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(trifluoromethyl)-2-pyridyl]sulfanyl]-1,3-benzoxazol-5-amine 2-[[3-(trifluoromethyl)-2-pyridy…

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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	2.98	-13.03	2	4	0	65	311.288	3	↓ MOL2 SDF SMILES Flexibase

42144017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(trifluoromethyl)-2-pyridyl]sulfanyl]-1,3-benzoxazol-5-amine 2-[[5-(trifluoromethyl)-2-pyridy…

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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)	3.20	3.06	-11.19	2	4	0	65	311.288	3	↓ MOL2 SDF SMILES Flexibase

42144020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-methyl-2-pyridyl)sulfanyl]-1,3-benzoxazol-5-amine 2-[(5-methyl-2-pyridyl)sulfanyl]…

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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)	2.75	2.74	-12.35	2	4	0	65	257.318	2	↓ MOL2 SDF SMILES Flexibase

42144021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-3-carboxamide 2-[(5-amino-1,3-benzoxazol-2-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)	1.07	-1.1	-20.42	4	6	0	108	286.316	3	↓ MOL2 SDF SMILES Flexibase

42144025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chloro-2-pyridyl)sulfanyl]-1,3-benzoxazol-5-amine 2-[(3-chloro-2-pyridyl)sulfanyl]…

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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)	2.93	2.55	-12.36	2	4	0	65	277.736	2	↓ MOL2 SDF SMILES Flexibase

42144032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-4,6-dimethyl-pyridine-3-carbonitrile 2-[(5-amino-1,3-benzoxazol-2-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)	2.82	3.51	-14.13	2	5	0	89	296.355	2	↓ MOL2 SDF SMILES Flexibase

42144035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-methyl-2-pyridyl)sulfanyl]-1,3-benzoxazol-5-amine 2-[(6-methyl-2-pyridyl)sulfanyl]…

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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)	2.35	2.7	-12.83	2	4	0	65	257.318	2	↓ MOL2 SDF SMILES Flexibase

42144043

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Popular Name: 2-[(5-fluoro-2-pyridyl)sulfanyl]-1,3-benzoxazol-5-amine 2-[(5-fluoro-2-pyridyl)sulfanyl]…

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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	2.17	-11.3	2	4	0	65	261.281	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23108
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 = 23108 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23108&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": "23108"        

    });
</script>

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