ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20891072

Analogs

20891076
20891080
20891083
20891088
9250672

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(o-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.43	11.92	-11.7	1	5	0	60	406.536	2	↓ MOL2 SDF SMILES Flexibase

20891076

Analogs

20891080
20891083
20891088
20891092
20891072

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(o-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.43	11.97	-11.69	1	5	0	60	406.536	2	↓ MOL2 SDF SMILES Flexibase

20891080

Analogs

20891083
20891088
20891092
20891072
20891076

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(p-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.48	12.07	-11.94	1	5	0	60	406.536	2	↓ MOL2 SDF SMILES Flexibase

20891083

Analogs

20891088
20891092
20891072
20891076
20891080

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(p-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.48	12.07	-11.98	1	5	0	60	406.536	2	↓ MOL2 SDF SMILES Flexibase

20891088

Analogs

20891092
20891072
20891076
20891080
20891083

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7 (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.95	12.83	-11.87	1	5	0	60	420.563	3	↓ MOL2 SDF SMILES Flexibase

20891092

Analogs

20891080
20891083
20891088
9250672
9250674

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7 (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.95	12.83	-11.85	1	5	0	60	420.563	3	↓ MOL2 SDF SMILES Flexibase

20891096

Analogs

20891100

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(m-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.46	12.09	-11.61	1	5	0	60	406.536	2	↓ MOL2 SDF SMILES Flexibase

20891100

Analogs

20891096

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(m-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.46	12.09	-11.75	1	5	0	60	406.536	2	↓ MOL2 SDF SMILES Flexibase

20891104

Analogs

20891108

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-thienyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(1,3-benzothiazol-2-yl)-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)	3.93	10.77	-12.65	1	5	0	60	398.538	2	↓ MOL2 SDF SMILES Flexibase

20891108

Analogs

20891104

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-thienyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(1,3-benzothiazol-2-yl)-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)	3.93	10.78	-12.93	1	5	0	60	398.538	2	↓ MOL2 SDF SMILES Flexibase

20891119

Analogs

20891121
20891139
20891143

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.04	10.92	-12.44	1	6	0	69	422.535	3	↓ MOL2 SDF SMILES Flexibase

20891121

Analogs

20891139
20891143
20891119

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.04	10.91	-12.42	1	6	0	69	422.535	3	↓ MOL2 SDF SMILES Flexibase

20891125

Analogs

20891129
20891132
20891136
9250682
9250683

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4R)-1-(1,3-benzothiazol-2-yl)-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)	3.85	10.5	-15.97	1	7	0	78	452.561	4	↓ MOL2 SDF SMILES Flexibase

20891129

Analogs

20891132
20891136
20891125
9250682
9250683

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4S)-1-(1,3-benzothiazol-2-yl)-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)	3.85	10.88	-13.05	1	7	0	78	452.561	4	↓ MOL2 SDF SMILES Flexibase

20891132

Analogs

20891136
20891125
20891129
15669046
15669047

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(2,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.07	10.35	-13.92	1	7	0	78	452.561	4	↓ MOL2 SDF SMILES Flexibase

20891136

Analogs

20891125
20891129
20891132
15669046
15669047

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(2,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.07	10.22	-14.31	1	7	0	78	452.561	4	↓ MOL2 SDF SMILES Flexibase

20891139

Analogs

20891143
20891119
20891121

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.07	10.36	-15.42	1	7	0	78	452.561	4	↓ MOL2 SDF SMILES Flexibase

20891143

Analogs

20891119
20891121
20891139

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.07	10.22	-12.5	1	7	0	78	452.561	4	↓ MOL2 SDF SMILES Flexibase

20891146

Analogs

20891149
20891166
20891170

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.09	10.83	-12.89	1	6	0	69	422.535	3	↓ MOL2 SDF SMILES Flexibase

20891149

Analogs

20891166
20891170
20891146

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.09	10.83	-12.85	1	6	0	69	422.535	3	↓ MOL2 SDF SMILES Flexibase

20891152

Analogs

20891155
20891211
20891215
20891372
20891375

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin- (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.46	11.66	-12.58	1	6	0	69	436.562	4	↓ MOL2 SDF SMILES Flexibase

20891155

Analogs

20891211
20891215
20891372
20891375
20891152

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin- (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.46	11.67	-12.57	1	6	0	69	436.562	4	↓ MOL2 SDF SMILES Flexibase

20891159

Analogs

20891162

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]th (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.47	12.54	-12.39	1	5	0	60	438.603	3	↓ MOL2 SDF SMILES Flexibase

20891162

Analogs

20891159

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]th (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.47	12.54	-12.36	1	5	0	60	438.603	3	↓ MOL2 SDF SMILES Flexibase

20891166

Analogs

20891170
20891146
20891149

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin (4S)-1-(1,3-benzothiazol-2-yl)-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)	3.55	8.63	-16.61	2	6	0	80	408.508	2	↓ MOL2 SDF SMILES Flexibase

20891170

Analogs

20891146
20891149
20891166

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin (4R)-1-(1,3-benzothiazol-2-yl)-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)	3.55	8.63	-15.02	2	6	0	80	408.508	2	↓ MOL2 SDF SMILES Flexibase

20891174

Analogs

20891178
20891182
20891187
20891395
20891399

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3-methoxy-phenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1, (4S)-1-(1,3-benzothiazol-2-yl)-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)	3.37	8.75	-14.43	2	7	0	89	438.534	3	↓ MOL2 SDF SMILES Flexibase

20891178

Analogs

20891182
20891187
20891395
20891399
20891174

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3-methoxy-phenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1, (4R)-1-(1,3-benzothiazol-2-yl)-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)	3.37	8.77	-14.6	2	7	0	89	438.534	3	↓ MOL2 SDF SMILES Flexibase

20891182

Analogs

20891187
20891395
20891399
20891174
20891178

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4S)-1-(1,3-benzothiazol-2-yl)-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)	3.68	10.75	-15.27	1	7	0	78	452.561	4	↓ MOL2 SDF SMILES Flexibase

20891187

Analogs

20891395
20891399
20891174
20891178
20891182

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4R)-1-(1,3-benzothiazol-2-yl)-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)	3.68	10.74	-14.27	1	7	0	78	452.561	4	↓ MOL2 SDF SMILES Flexibase

20891196

Analogs

20891200

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-propoxy-phenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1, (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.56	12.39	-13.81	1	7	0	78	480.615	6	↓ MOL2 SDF SMILES Flexibase

20891200

Analogs

20891196

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-propoxy-phenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1, (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.56	12.38	-13.9	1	7	0	78	480.615	6	↓ MOL2 SDF SMILES Flexibase

20891203

Analogs

20891207
21523626
21523627
15085013
15085015

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxy-phenyl)-3-methyl-4,8-dihydropyrazolo[5,4- (4S)-1-(1,3-benzothiazol-2-yl)-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)	3.84	12.17	-16.33	1	7	0	78	476.583	5	↓ MOL2 SDF SMILES Flexibase

20891207

Analogs

21523626
21523627
20891203
15085013
15085015

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxy-phenyl)-3-methyl-4,8-dihydropyrazolo[5,4- (4R)-1-(1,3-benzothiazol-2-yl)-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)	3.84	12.19	-16.41	1	7	0	78	476.583	5	↓ MOL2 SDF SMILES Flexibase

20891211

Analogs

20891215
20891152
20891155

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-allyloxyphenyl)-1-(1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepi (4S)-4-(4-allyloxyphenyl)-1-(1,3…

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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)	4.73	12.34	-12.76	1	6	0	69	448.573	5	↓ MOL2 SDF SMILES Flexibase

20891215

Analogs

20891152
20891155
20891211

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-allyloxyphenyl)-1-(1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepi (4R)-4-(4-allyloxyphenyl)-1-(1,3…

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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)	4.73	12.32	-13.61	1	6	0	69	448.573	5	↓ MOL2 SDF SMILES Flexibase

20891224

Analogs

20891228

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-propoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.97	12.46	-12.41	1	6	0	69	450.589	5	↓ MOL2 SDF SMILES Flexibase

20891228

Analogs

20891224

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-propoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.97	12.46	-13.09	1	6	0	69	450.589	5	↓ MOL2 SDF SMILES Flexibase

20891231

Analogs

20891235
15084890
15084892

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thia (4S)-4-(1,3-benzodioxol-5-yl)-1-…

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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)	3.92	10.16	-12.92	1	7	0	78	436.518	2	↓ MOL2 SDF SMILES Flexibase

20891235

Analogs

20891231
15084890
15084892

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thia (4R)-4-(1,3-benzodioxol-5-yl)-1-…

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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)	3.92	10.16	-13.29	1	7	0	78	436.518	2	↓ MOL2 SDF SMILES Flexibase

20891239

Analogs

20891243

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-2 2-[4-[(4S)-1-(1,3-benzothiazol-2…

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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)	2.41	8.62	-24.65	3	9	0	121	495.586	6	↓ MOL2 SDF SMILES Flexibase

20891243

Analogs

20891239

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-2 2-[4-[(4R)-1-(1,3-benzothiazol-2…

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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)	2.41	8.65	-24.8	3	9	0	121	495.586	6	↓ MOL2 SDF SMILES Flexibase

20891247

Analogs

20891251

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]ph 2-[4-[(4S)-1-(1,3-benzothiazol-2…

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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	8.89	-22.15	3	8	0	112	465.56	5	↓ MOL2 SDF SMILES Flexibase

20891251

Analogs

20891247

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]ph 2-[4-[(4R)-1-(1,3-benzothiazol-2…

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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	8.89	-22.2	3	8	0	112	465.56	5	↓ MOL2 SDF SMILES Flexibase

20891253

Analogs

20891257
20891260
20891264

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-dimethylaminophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thi (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.13	12	-12.89	1	6	0	63	435.578	3	↓ MOL2 SDF SMILES Flexibase

20891257

Analogs

20891260
20891264
20891253

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(4-dimethylaminophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thi (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.13	11.98	-12.82	1	6	0	63	435.578	3	↓ MOL2 SDF SMILES Flexibase

20891260

Analogs

20891264
20891253
20891257

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-diethylaminophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thia (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.89	13.67	-12.14	1	6	0	63	463.632	5	↓ MOL2 SDF SMILES Flexibase

20891264

Analogs

20891253
20891257
20891260

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(4-diethylaminophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thia (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.89	13.68	-12.13	1	6	0	63	463.632	5	↓ MOL2 SDF SMILES Flexibase

20891268

Analogs

20891270

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-(2-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7 (4R)-1-(1,3-benzothiazol-2-yl)-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)	4.79	11.99	-11.38	1	5	0	60	471.405	2	↓ MOL2 SDF SMILES Flexibase

20891270

Analogs

20891268

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-4-(2-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7 (4S)-1-(1,3-benzothiazol-2-yl)-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)	4.79	11.99	-11.59	1	5	0	60	471.405	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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