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ZINC Item

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35017876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoyloxymethyl

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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)	3.06	6.08	-20.02	1	10	0	115	516.591	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	8.38	-52.78	2	10	1	116	517.599	12	↓ MOL2 SDF SMILES Flexibase

56871373

Analogs

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Popular Name: C12017; MK826 C12017; MK826

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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	1.55	-125.36	3	10	-2	162	491.547	7	↓ MOL2 SDF SMILES Flexibase

56871374

Analogs

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Popular Name: C12017; MK826 C12017; MK826

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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	1.24	-157.43	3	10	-2	162	491.547	7	↓ MOL2 SDF SMILES Flexibase

56871375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: C12017; MK826 C12017; MK826

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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	1.65	-126.82	3	10	-2	162	491.547	7	↓ MOL2 SDF SMILES Flexibase

56871376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: C12017; MK826 C12017; MK826

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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	1.29	-165.74	3	10	-2	162	491.547	7	↓ MOL2 SDF SMILES Flexibase

59415911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-6-(1-hydroxy-1-methyl-ethyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo (5S,6R)-6-(1-hydroxy-1-methyl-et…

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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)	0.45	0.2	-62.91	1	7	-1	106	340.406	4	↓ MOL2 SDF SMILES Flexibase

59415914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-6-(1-hydroxy-1-methyl-ethyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo (5R,6R)-6-(1-hydroxy-1-methyl-et…

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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)	0.45	0.7	-63.02	1	7	-1	106	340.406	4	↓ MOL2 SDF SMILES Flexibase

59415917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-6-(1-hydroxy-1-methyl-ethyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo (5S,6S)-6-(1-hydroxy-1-methyl-et…

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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)	0.45	0.1	-64.02	1	7	-1	106	340.406	4	↓ MOL2 SDF SMILES Flexibase

59415919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-6-(1-hydroxy-1-methyl-ethyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-oxo-1-azabicyclo (5R,6S)-6-(1-hydroxy-1-methyl-et…

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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)	0.45	0.48	-66.68	1	7	-1	106	340.406	4	↓ MOL2 SDF SMILES Flexibase

59415958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-3-[[5-(4-pyridyl)-1,3,4-thiadi (5S,6S)-6-[1-methyl-1-[(4-nitrop…

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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)	3.38	9.42	-70.41	0	13	-1	180	582.596	11	↓ MOL2 SDF SMILES Flexibase

59415959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-3-[[5-(4-pyridyl)-1,3,4-thiadi (5S,6R)-6-[1-methyl-1-[(4-nitrop…

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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)	3.38	9.42	-61.85	0	13	-1	180	582.596	11	↓ MOL2 SDF SMILES Flexibase

59415960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-3-[[5-(4-pyridyl)-1,3,4-thiadi (5R,6S)-6-[1-methyl-1-[(4-nitrop…

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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)	3.38	9.56	-68.77	0	13	-1	180	582.596	11	↓ MOL2 SDF SMILES Flexibase

59415962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-3-[[5-(4-pyridyl)-1,3,4-thiadi (5R,6R)-6-[1-methyl-1-[(4-nitrop…

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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)	3.38	9.45	-69.53	0	13	-1	180	582.596	11	↓ MOL2 SDF SMILES Flexibase

59415988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-3-[(3-amino-4-pyridyl)sulfanyl]-6-(1-hydroxy-1-methyl-ethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2 (5S,6S)-3-[(3-amino-4-pyridyl)su…

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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)	0.19	-0.39	-68.83	3	7	-1	120	334.377	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	0.06	-80.98	4	7	0	121	335.385	4	↓ MOL2 SDF SMILES Flexibase

59415990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-3-[(3-amino-4-pyridyl)sulfanyl]-6-(1-hydroxy-1-methyl-ethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2 (5S,6R)-3-[(3-amino-4-pyridyl)su…

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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)	0.19	-1.05	-60.24	3	7	-1	120	334.377	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	-0.6	-72.66	4	7	0	121	335.385	4	↓ MOL2 SDF SMILES Flexibase

59415992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-3-[(3-amino-4-pyridyl)sulfanyl]-6-(1-hydroxy-1-methyl-ethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2 (5R,6S)-3-[(3-amino-4-pyridyl)su…

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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)	0.19	-0.78	-67.3	3	7	-1	120	334.377	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	-0.34	-81.61	4	7	0	121	335.385	4	↓ MOL2 SDF SMILES Flexibase

59415994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-3-[(3-amino-4-pyridyl)sulfanyl]-6-(1-hydroxy-1-methyl-ethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2 (5R,6R)-3-[(3-amino-4-pyridyl)su…

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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)	0.19	-0.39	-68.7	3	7	-1	120	334.377	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	0.06	-81.3	4	7	0	121	335.385	4	↓ MOL2 SDF SMILES Flexibase

59416004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-3-(2-aminophenyl)sulfanyl-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-az (5S,6S)-3-(2-aminophenyl)sulfany…

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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)	3.31	9.1	-71.95	2	11	-1	168	512.52	10	↓ MOL2 SDF SMILES Flexibase

59416007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-3-(2-aminophenyl)sulfanyl-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-az (5S,6R)-3-(2-aminophenyl)sulfany…

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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)	3.31	9.07	-64.47	2	11	-1	168	512.52	10	↓ MOL2 SDF SMILES Flexibase

59416009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-3-(2-aminophenyl)sulfanyl-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-az (5R,6S)-3-(2-aminophenyl)sulfany…

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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)	3.31	9.23	-71.37	2	11	-1	168	512.52	10	↓ MOL2 SDF SMILES Flexibase

59416010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-3-(2-aminophenyl)sulfanyl-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-az (5R,6R)-3-(2-aminophenyl)sulfany…

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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)	3.31	9.1	-71.9	2	11	-1	168	512.52	10	↓ MOL2 SDF SMILES Flexibase

59416013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-6-(1-hydroxy-1-methyl-ethyl)-3-(1-methyltetrazol-5-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept (5S,6S)-6-(1-hydroxy-1-methyl-et…

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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)	-0.28	-0.32	-66.45	1	9	-1	124	324.342	4	↓ MOL2 SDF SMILES Flexibase

59416015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-6-(1-hydroxy-1-methyl-ethyl)-3-(1-methyltetrazol-5-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept (5S,6R)-6-(1-hydroxy-1-methyl-et…

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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)	-0.28	-0.97	-57.59	1	9	-1	124	324.342	4	↓ MOL2 SDF SMILES Flexibase

59416018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-6-(1-hydroxy-1-methyl-ethyl)-3-(1-methyltetrazol-5-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept (5R,6S)-6-(1-hydroxy-1-methyl-et…

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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)	-0.28	-0.74	-64.33	1	9	-1	124	324.342	4	↓ MOL2 SDF SMILES Flexibase

59416019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-6-(1-hydroxy-1-methyl-ethyl)-3-(1-methyltetrazol-5-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept (5R,6R)-6-(1-hydroxy-1-methyl-et…

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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)	-0.28	-0.29	-65.27	1	9	-1	124	324.342	4	↓ MOL2 SDF SMILES Flexibase

59416025

Analogs

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Popular Name: (5S,6S)-6-(1-hydroxy-1-methyl-ethyl)-7-oxo-3-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabi (5S,6S)-6-(1-hydroxy-1-methyl-et…

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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)	1.36	1.72	-69.13	1	8	-1	119	403.465	5	↓ MOL2 SDF SMILES Flexibase

59416027

Analogs

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Popular Name: (5S,6R)-6-(1-hydroxy-1-methyl-ethyl)-7-oxo-3-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabi (5S,6R)-6-(1-hydroxy-1-methyl-et…

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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)	1.36	1.07	-60.36	1	8	-1	119	403.465	5	↓ MOL2 SDF SMILES Flexibase

59416029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-6-(1-hydroxy-1-methyl-ethyl)-7-oxo-3-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabi (5R,6S)-6-(1-hydroxy-1-methyl-et…

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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)	1.36	1.31	-66.96	1	8	-1	119	403.465	5	↓ MOL2 SDF SMILES Flexibase

59416031

Analogs

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Popular Name: (5R,6R)-6-(1-hydroxy-1-methyl-ethyl)-7-oxo-3-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-azabi (5R,6R)-6-(1-hydroxy-1-methyl-et…

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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)	1.36	1.73	-68.06	1	8	-1	119	403.465	5	↓ MOL2 SDF SMILES Flexibase

59416056

Analogs

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Popular Name: (5S,6S)-6-(1-hydroxy-1-methyl-ethyl)-7-oxo-3-(3-pyridylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-car (5S,6S)-6-(1-hydroxy-1-methyl-et…

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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)	0.78	1.64	-70.04	1	6	-1	94	319.362	4	↓ MOL2 SDF SMILES Flexibase

59416057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-6-(1-hydroxy-1-methyl-ethyl)-7-oxo-3-(3-pyridylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-car (5S,6R)-6-(1-hydroxy-1-methyl-et…

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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)	0.78	0.96	-61.44	1	6	-1	94	319.362	4	↓ MOL2 SDF SMILES Flexibase

59416059

Analogs

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Popular Name: (5R,6S)-6-(1-hydroxy-1-methyl-ethyl)-7-oxo-3-(3-pyridylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-car (5R,6S)-6-(1-hydroxy-1-methyl-et…

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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)	0.78	1.22	-68.22	1	6	-1	94	319.362	4	↓ MOL2 SDF SMILES Flexibase

59416062

Analogs

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Popular Name: (5R,6R)-6-(1-hydroxy-1-methyl-ethyl)-7-oxo-3-(3-pyridylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-car (5R,6R)-6-(1-hydroxy-1-methyl-et…

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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)	0.78	1.64	-69.76	1	6	-1	94	319.362	4	↓ MOL2 SDF SMILES Flexibase

59416069

Analogs

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Popular Name: (5S,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-(1-methyltetrazol-5-yl)sulfanyl-7- (5S,6S)-6-[1-methyl-1-[(4-nitrop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	7.37	-68.34	0	14	-1	185	503.473	10	↓ MOL2 SDF SMILES Flexibase

59416071

Analogs

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Popular Name: (5S,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-(1-methyltetrazol-5-yl)sulfanyl-7- (5S,6R)-6-[1-methyl-1-[(4-nitrop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	7.37	-59.53	0	14	-1	185	503.473	10	↓ MOL2 SDF SMILES Flexibase

59416073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-(1-methyltetrazol-5-yl)sulfanyl-7- (5R,6S)-6-[1-methyl-1-[(4-nitrop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	7.51	-66.52	0	14	-1	185	503.473	10	↓ MOL2 SDF SMILES Flexibase

59416075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-(1-methyltetrazol-5-yl)sulfanyl-7- (5R,6R)-6-[1-methyl-1-[(4-nitrop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	7.42	-66.93	0	14	-1	185	503.473	10	↓ MOL2 SDF SMILES Flexibase

59416079

Analogs

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Popular Name: (5S,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)s (5S,6R)-6-[1-methyl-1-[(4-nitrop…

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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	8.48	-63.46	0	12	-1	168	519.537	10	↓ MOL2 SDF SMILES Flexibase

59416080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)s (5R,6R)-6-[1-methyl-1-[(4-nitrop…

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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	8.09	-65.13	0	12	-1	168	519.537	10	↓ MOL2 SDF SMILES Flexibase

59416083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)s (5S,6S)-6-[1-methyl-1-[(4-nitrop…

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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	8.19	-63.21	0	12	-1	168	519.537	10	↓ MOL2 SDF SMILES Flexibase

59416085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)s (5R,6S)-6-[1-methyl-1-[(4-nitrop…

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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	8.63	-70.82	0	12	-1	168	519.537	10	↓ MOL2 SDF SMILES Flexibase

59416114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-3-[(3-amino-4-pyridyl)sulfanyl]-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-ox (5S,6S)-3-[(3-amino-4-pyridyl)su…

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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	7.33	-70.19	2	12	-1	181	513.508	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	7.78	-85.25	3	12	0	182	514.516	10	↓ MOL2 SDF SMILES Flexibase

59416116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-3-[(3-amino-4-pyridyl)sulfanyl]-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-ox (5S,6R)-3-[(3-amino-4-pyridyl)su…

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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	7.29	-62.71	2	12	-1	181	513.508	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	7.74	-76.62	3	12	0	182	514.516	10	↓ MOL2 SDF SMILES Flexibase

59416118

Analogs

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Popular Name: (5R,6S)-3-[(3-amino-4-pyridyl)sulfanyl]-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-ox (5R,6S)-3-[(3-amino-4-pyridyl)su…

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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	7.46	-69.88	2	12	-1	181	513.508	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	7.91	-86.39	3	12	0	182	514.516	10	↓ MOL2 SDF SMILES Flexibase

59416120

Analogs

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Popular Name: (5R,6R)-3-[(3-amino-4-pyridyl)sulfanyl]-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-ox (5R,6R)-3-[(3-amino-4-pyridyl)su…

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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	7.3	-70.15	2	12	-1	181	513.508	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	7.76	-85.82	3	12	0	182	514.516	10	↓ MOL2 SDF SMILES Flexibase

59416144

Analogs

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Popular Name: (5S,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-3-(3-pyridylsulfanyl)-1-azabic (5S,6S)-6-[1-methyl-1-[(4-nitrop…

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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)	2.80	9.33	-71.36	0	11	-1	155	498.493	10	↓ MOL2 SDF SMILES Flexibase

59416146

Analogs

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Popular Name: (5S,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-3-(3-pyridylsulfanyl)-1-azabic (5S,6R)-6-[1-methyl-1-[(4-nitrop…

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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)	2.80	9.32	-63.58	0	11	-1	155	498.493	10	↓ MOL2 SDF SMILES Flexibase

59416147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-3-(3-pyridylsulfanyl)-1-azabic (5R,6S)-6-[1-methyl-1-[(4-nitrop…

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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)	2.80	9.47	-70.53	0	11	-1	155	498.493	10	↓ MOL2 SDF SMILES Flexibase

59416149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-3-(3-pyridylsulfanyl)-1-azabic (5R,6R)-6-[1-methyl-1-[(4-nitrop…

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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)	2.80	9.33	-71.15	0	11	-1	155	498.493	10	↓ MOL2 SDF SMILES Flexibase

59416156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-3-[[5-[[(E)-1-aminoethylideneamino]methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(1-hydroxy-1-me (5S,6R)-3-[[5-[[(E)-1-aminoethyl…

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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)	-0.05	-1.04	-83.94	4	9	0	146	397.482	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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