ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

20891673

Analogs

20891677
20891782
20891786
1019512
1019513

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-chlorophenyl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(4-chlorophenyl)-3-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)	3.73	10.75	-7.55	1	4	0	47	369.877	2	↓ MOL2 SDF SMILES Flexibase

20891677

Analogs

20891782
20891786
20891673
1019512
1019513

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-chlorophenyl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(4-chlorophenyl)-3-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)	3.73	10.77	-7.52	1	4	0	47	369.877	2	↓ MOL2 SDF SMILES Flexibase

20891681

Analogs

20891685
20891766
20891770
20891814
20891817

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(4-methoxyphenyl)-3-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)	3.11	9.56	-9.15	1	5	0	56	365.458	3	↓ MOL2 SDF SMILES Flexibase

20891685

Analogs

20891766
20891770
20891814
20891817
20891681

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-methoxyphenyl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(4-methoxyphenyl)-3-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)	3.11	9.54	-9.05	1	5	0	56	365.458	3	↓ MOL2 SDF SMILES Flexibase

20891695

Analogs

20891699
20891821
20891825

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-methoxyphenyl)-3-methyl-4-(o-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(4-methoxyphenyl)-3-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)	3.51	9.57	-8.4	1	5	0	56	379.485	3	↓ MOL2 SDF SMILES Flexibase

20891699

Analogs

20891821
20891825
20891695

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-methoxyphenyl)-3-methyl-4-(o-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(4-methoxyphenyl)-3-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)	3.51	9.94	-8.77	1	5	0	56	379.485	3	↓ MOL2 SDF SMILES Flexibase

20891702

Analogs

20891706
20891843
20891846

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-fluorophenyl)-3-methyl-4-(o-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(4-fluorophenyl)-3-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)	3.62	10.7	-7.61	1	4	0	47	367.449	2	↓ MOL2 SDF SMILES Flexibase

20891706

Analogs

20891843
20891846
20891702

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-fluorophenyl)-3-methyl-4-(o-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(4-fluorophenyl)-3-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)	3.62	10.33	-7.09	1	4	0	47	367.449	2	↓ MOL2 SDF SMILES Flexibase

20891710

Analogs

20891713
20891828
20891832

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-chlorophenyl)-3-methyl-4-(o-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(4-chlorophenyl)-3-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)	4.13	11.15	-7.31	1	4	0	47	383.904	2	↓ MOL2 SDF SMILES Flexibase

20891713

Analogs

20891828
20891832
20891710

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-chlorophenyl)-3-methyl-4-(o-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(4-chlorophenyl)-3-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)	4.13	10.8	-6.86	1	4	0	47	383.904	2	↓ MOL2 SDF SMILES Flexibase

20891717

Analogs

20891720
20891836
20891840

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(2-chlorophenyl)-3-methyl-4-(o-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(2-chlorophenyl)-3-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)	4.29	11.26	-9.19	1	4	0	47	383.904	2	↓ MOL2 SDF SMILES Flexibase

20891720

Analogs

20891836
20891840
20891717

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(2-chlorophenyl)-3-methyl-4-(o-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(2-chlorophenyl)-3-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)	4.29	11.21	-9.29	1	4	0	47	383.904	2	↓ MOL2 SDF SMILES Flexibase

20891731

Analogs

20891734

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-methyl-4-(m-tolyl)-1-(p-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-3-methyl-4-(m-tolyl)-1-(p-t…

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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	11.5	-8.04	1	4	0	47	363.486	2	↓ MOL2 SDF SMILES Flexibase

20891734

Analogs

20891731

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-methyl-4-(m-tolyl)-1-(p-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-3-methyl-4-(m-tolyl)-1-(p-t…

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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	11.48	-8.27	1	4	0	47	363.486	2	↓ MOL2 SDF SMILES Flexibase

20891738

Analogs

20891742

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-methoxyphenyl)-3-methyl-4-(m-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(4-methoxyphenyl)-3-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)	3.53	10.15	-8.49	1	5	0	56	379.485	3	↓ MOL2 SDF SMILES Flexibase

20891742

Analogs

20891738

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-methoxyphenyl)-3-methyl-4-(m-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(4-methoxyphenyl)-3-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)	3.53	10.14	-8.61	1	5	0	56	379.485	3	↓ MOL2 SDF SMILES Flexibase

20891745

Analogs

20891749

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(2-chlorophenyl)-3-methyl-4-(m-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(2-chlorophenyl)-3-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)	4.32	11.44	-9.07	1	4	0	47	383.904	2	↓ MOL2 SDF SMILES Flexibase

20891749

Analogs

20891745

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(2-chlorophenyl)-3-methyl-4-(m-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(2-chlorophenyl)-3-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)	4.32	11.43	-9.02	1	4	0	47	383.904	2	↓ MOL2 SDF SMILES Flexibase

20891752

Analogs

20891755

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-chlorophenyl)-3-methyl-4-(m-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(4-chlorophenyl)-3-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)	4.15	11.34	-7.19	1	4	0	47	383.904	2	↓ MOL2 SDF SMILES Flexibase

20891755

Analogs

20891752

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-chlorophenyl)-3-methyl-4-(m-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(4-chlorophenyl)-3-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)	4.15	11.36	-6.93	1	4	0	47	383.904	2	↓ MOL2 SDF SMILES Flexibase

20891759

Analogs

20891763

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-fluorophenyl)-3-methyl-4-(m-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(4-fluorophenyl)-3-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)	3.64	10.89	-7.43	1	4	0	47	367.449	2	↓ MOL2 SDF SMILES Flexibase

20891763

Analogs

20891759

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-fluorophenyl)-3-methyl-4-(m-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(4-fluorophenyl)-3-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)	3.64	10.91	-7.14	1	4	0	47	367.449	2	↓ MOL2 SDF SMILES Flexibase

20891766

Analogs

20891770
20891814
20891817
20891681
20891685

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-methoxyphenyl)-3-methyl-4-(p-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(4-methoxyphenyl)-3-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)	3.56	10.16	-8.71	1	5	0	56	379.485	3	↓ MOL2 SDF SMILES Flexibase

20891770

Analogs

20891814
20891817
20891681
20891685
20891766

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-methoxyphenyl)-3-methyl-4-(p-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(4-methoxyphenyl)-3-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)	3.56	10.12	-8.83	1	5	0	56	379.485	3	↓ MOL2 SDF SMILES Flexibase

20891774

Analogs

20891778
20891806
20891810

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-fluorophenyl)-3-methyl-4-(p-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(4-fluorophenyl)-3-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)	3.66	10.88	-7.61	1	4	0	47	367.449	2	↓ MOL2 SDF SMILES Flexibase

20891778

Analogs

20891806
20891810
20891774

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-fluorophenyl)-3-methyl-4-(p-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(4-fluorophenyl)-3-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)	3.66	10.92	-7.34	1	4	0	47	367.449	2	↓ MOL2 SDF SMILES Flexibase

20891782

Analogs

20891786
20891673
20891677

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-chlorophenyl)-3-methyl-4-(p-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(4-chlorophenyl)-3-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)	4.18	11.33	-7.38	1	4	0	47	383.904	2	↓ MOL2 SDF SMILES Flexibase

20891786

Analogs

20891673
20891677
20891782

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-chlorophenyl)-3-methyl-4-(p-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(4-chlorophenyl)-3-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)	4.18	11.37	-7.08	1	4	0	47	383.904	2	↓ MOL2 SDF SMILES Flexibase

20891790

Analogs

20891794

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(2-chlorophenyl)-3-methyl-4-(p-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(2-chlorophenyl)-3-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)	4.34	11.45	-9.13	1	4	0	47	383.904	2	↓ MOL2 SDF SMILES Flexibase

20891794

Analogs

20891790

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(2-chlorophenyl)-3-methyl-4-(p-tolyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(2-chlorophenyl)-3-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)	4.34	11.45	-9.13	1	4	0	47	383.904	2	↓ MOL2 SDF SMILES Flexibase

20891806

Analogs

20891810
20891774
20891778

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-ethylphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-4-(4-ethylphenyl)-1-(4-fluo…

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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	11.63	-7.54	1	4	0	47	381.476	3	↓ MOL2 SDF SMILES Flexibase

20891810

Analogs

20891774
20891778
20891806

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethylphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-4-(4-ethylphenyl)-1-(4-fluo…

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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	11.65	-7.14	1	4	0	47	381.476	3	↓ MOL2 SDF SMILES Flexibase

20891814

Analogs

20891817
20891681
20891685
20891766
20891770

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-ethylphenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-4-(4-ethylphenyl)-1-(4-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)	4.02	10.87	-8.76	1	5	0	56	393.512	4	↓ MOL2 SDF SMILES Flexibase

20891817

Analogs

20891681
20891685
20891766
20891770
20891814

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethylphenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-4-(4-ethylphenyl)-1-(4-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)	4.02	10.89	-8.52	1	5	0	56	393.512	4	↓ MOL2 SDF SMILES Flexibase

20891821

Analogs

20891825
20891695
20891699

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7- (4R)-4-(2,4-dimethylphenyl)-1-(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)	3.93	10.67	-8.47	1	5	0	56	393.512	3	↓ MOL2 SDF SMILES Flexibase

20891825

Analogs

20891695
20891699
20891821

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7- (4S)-4-(2,4-dimethylphenyl)-1-(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)	3.93	10.53	-8.85	1	5	0	56	393.512	3	↓ MOL2 SDF SMILES Flexibase

20891828

Analogs

20891832
20891710
20891713

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-chlorophenyl)-4-(2,4-dimethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-o (4S)-1-(4-chlorophenyl)-4-(2,4-d…

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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)	4.55	11.74	-7.38	1	4	0	47	397.931	2	↓ MOL2 SDF SMILES Flexibase

20891832

Analogs

20891710
20891713
20891828

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-chlorophenyl)-4-(2,4-dimethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-o (4R)-1-(4-chlorophenyl)-4-(2,4-d…

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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)	4.55	11.88	-6.91	1	4	0	47	397.931	2	↓ MOL2 SDF SMILES Flexibase

20891836

Analogs

20891840
20891717
20891720

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(2-chlorophenyl)-4-(2,4-dimethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-o (4S)-1-(2-chlorophenyl)-4-(2,4-d…

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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)	4.72	11.96	-9.01	1	4	0	47	397.931	2	↓ MOL2 SDF SMILES Flexibase

20891840

Analogs

20891717
20891720
20891836

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(2-chlorophenyl)-4-(2,4-dimethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-o (4R)-1-(2-chlorophenyl)-4-(2,4-d…

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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)	4.72	11.46	-8.83	1	4	0	47	397.931	2	↓ MOL2 SDF SMILES Flexibase

20891843

Analogs

20891846
20891702
20891706

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-o (4S)-4-(2,4-dimethylphenyl)-1-(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	11.29	-7.72	1	4	0	47	381.476	2	↓ MOL2 SDF SMILES Flexibase

20891846

Analogs

20891702
20891706
20891843

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-o (4R)-4-(2,4-dimethylphenyl)-1-(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	11.42	-7.12	1	4	0	47	381.476	2	↓ MOL2 SDF SMILES Flexibase

20891848

Analogs

20891850
9250698
9250699
9250688
9250690

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,4-dimethylphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-4-(2,4-dimethylphenyl)-3-me…

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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)	3.88	11.22	-8.86	1	4	0	47	363.486	2	↓ MOL2 SDF SMILES Flexibase

20891850

Analogs

20891848
9250698
9250699
9250688
9250690

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,4-dimethylphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-4-(2,4-dimethylphenyl)-3-me…

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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)	3.88	10.94	-8.2	1	4	0	47	363.486	2	↓ MOL2 SDF SMILES Flexibase

20891854

Analogs

20891858
9250700
9250702

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,5-dimethylphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-4-(2,5-dimethylphenyl)-3-me…

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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)	3.88	11.22	-8.88	1	4	0	47	363.486	2	↓ MOL2 SDF SMILES Flexibase

20891858

Analogs

20891854

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,5-dimethylphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-4-(2,5-dimethylphenyl)-3-me…

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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)	3.88	11.25	-8.58	1	4	0	47	363.486	2	↓ MOL2 SDF SMILES Flexibase

20891862

Analogs

20891865

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-o (4S)-4-(2,5-dimethylphenyl)-1-(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	11.29	-7.67	1	4	0	47	381.476	2	↓ MOL2 SDF SMILES Flexibase

20891865

Analogs

20891862

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-o (4R)-4-(2,5-dimethylphenyl)-1-(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	11.33	-7.26	1	4	0	47	381.476	2	↓ MOL2 SDF SMILES Flexibase

20891869

Analogs

20891873

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-chlorophenyl)-4-(2,5-dimethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-o (4S)-1-(4-chlorophenyl)-4-(2,5-d…

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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)	4.55	11.74	-7.39	1	4	0	47	397.931	2	↓ MOL2 SDF SMILES Flexibase

20891873

Analogs

20891869

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-chlorophenyl)-4-(2,5-dimethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-o (4R)-1-(4-chlorophenyl)-4-(2,5-d…

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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)	4.55	11.78	-7.08	1	4	0	47	397.931	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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