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ZINC Item

Suppliers, Protomers, & Similar Substances

9284375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-cyclopropyl-3-ethoxycarbonyl-2-thienyl)carbamoylmethyl (4-cyclopropyl-3-ethoxycarbonyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	0.35	-19.93	1	8	0	102	486.571	9	↓ MOL2 SDF SMILES Flexibase

9284376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-cyclopropyl-3-ethoxycarbonyl-2-thienyl)carbamoylmethyl (4-cyclopropyl-3-ethoxycarbonyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	0.35	-19.9	1	8	0	102	486.571	9	↓ MOL2 SDF SMILES Flexibase

9284377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4-ethoxy-3-methoxy-phenyl)thiazol-4-yl]methyl [2-(4-ethoxy-3-methoxy-phenyl)th…

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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)	4.16	0.04	-19.43	0	7	0	77	482.583	8	↓ MOL2 SDF SMILES Flexibase

9284378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4-ethoxy-3-methoxy-phenyl)thiazol-4-yl]methyl [2-(4-ethoxy-3-methoxy-phenyl)th…

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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)	4.16	0.01	-19.34	0	7	0	77	482.583	8	↓ MOL2 SDF SMILES Flexibase

13128486

Analogs

13128487

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(dimethylsulfamoyl)-1-ethyl-benzimidazol-2-yl]methyl [5-(dimethylsulfamoyl)-1-ethyl-b…

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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)	2.38	9.78	-25.16	0	9	0	102	500.602	7	↓ MOL2 SDF SMILES Flexibase

13128487

Analogs

13128486

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(dimethylsulfamoyl)-1-ethyl-benzimidazol-2-yl]methyl [5-(dimethylsulfamoyl)-1-ethyl-b…

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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)	2.38	9.77	-23.32	0	9	0	102	500.602	7	↓ MOL2 SDF SMILES Flexibase

14015614

Analogs

3525673
3525675
3527960

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(3-chloro-4-cyano-phenyl)amino]-2-oxo-ethyl] [2-[(3-chloro-4-cyano-phenyl)ami…

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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)	2.62	10.2	-23.07	1	7	0	100	427.869	5	↓ MOL2 SDF SMILES Flexibase

14015617

Analogs

3525673
3525675
3527960

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(3-chloro-4-cyano-phenyl)amino]-2-oxo-ethyl] [2-[(3-chloro-4-cyano-phenyl)ami…

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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)	2.62	10.24	-23.34	1	7	0	100	427.869	5	↓ MOL2 SDF SMILES Flexibase

14226423

Analogs

14226426

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-3a-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[5,1-b][1,3]benzothiazo (3aS)-3a-[4-(2-fluorophenyl)sulf…

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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)	1.86	7.17	-25.17	0	7	0	78	461.54	3	↓ MOL2 SDF SMILES Flexibase

14226426

Analogs

14226423

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-3a-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[5,1-b][1,3]benzothiazo (3aR)-3a-[4-(2-fluorophenyl)sulf…

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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)	1.86	7.19	-23.76	0	7	0	78	461.54	3	↓ MOL2 SDF SMILES Flexibase

14236936

Analogs

14236939

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl [3-(2-methoxyphenyl)-1,2,4-oxadi…

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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)	3.17	8.71	-19.17	0	8	0	95	423.45	6	↓ MOL2 SDF SMILES Flexibase

14236939

Analogs

14236936

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl [3-(2-methoxyphenyl)-1,2,4-oxadi…

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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)	3.17	8.73	-18.86	0	8	0	95	423.45	6	↓ MOL2 SDF SMILES Flexibase

14240018

Analogs

14240020

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2-furyl)-2-oxo-ethyl] [2-(2-furyl)-2-oxo-ethyl]

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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)	1.86	9.24	-17.15	0	6	0	77	343.36	5	↓ MOL2 SDF SMILES Flexibase

14240020

Analogs

14240018

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2-furyl)-2-oxo-ethyl] [2-(2-furyl)-2-oxo-ethyl]

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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)	1.86	9.24	-17.28	0	6	0	77	343.36	5	↓ MOL2 SDF SMILES Flexibase

14244010

Analogs

14244011
14244012
14244013

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[3-(dimethylsulfamoyl)p…

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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)	1.91	8.08	-22.86	1	9	0	113	489.575	7	↓ MOL2 SDF SMILES Flexibase

14244011

Analogs

14244012
14244013
14244010

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[3-(dimethylsulfamoyl)phenyl]amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[3-(dimethylsulfamoyl)p…

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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)	1.91	8.13	-24.33	1	9	0	113	489.575	7	↓ MOL2 SDF SMILES Flexibase

14244012

Analogs

14244013
14244010
14244011

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[3-(dimethylsulfamoyl)p…

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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)	1.91	8.05	-27.88	1	9	0	113	489.575	7	↓ MOL2 SDF SMILES Flexibase

14244013

Analogs

14244010
14244011

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[3-(dimethylsulfamoyl)phenyl]amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[3-(dimethylsulfamoyl)p…

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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)	1.91	8.1	-23.05	1	9	0	113	489.575	7	↓ MOL2 SDF SMILES Flexibase

14250513

Analogs

14250515

Draw Identity 99% 90% 80% 70%

Popular Name: (3-ethoxycarbonyl-2-furyl)methyl (3-ethoxycarbonyl-2-furyl)methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	10.18	-19.34	0	7	0	86	387.413	7	↓ MOL2 SDF SMILES Flexibase

14250515

Analogs

14250513

Draw Identity 99% 90% 80% 70%

Popular Name: (3-ethoxycarbonyl-2-furyl)methyl (3-ethoxycarbonyl-2-furyl)methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	10.16	-17.86	0	7	0	86	387.413	7	↓ MOL2 SDF SMILES Flexibase

14801962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxa (3aS)-N-[4-(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)	4.11	8.6	-23.33	1	6	0	75	427.485	3	↓ MOL2 SDF SMILES Flexibase

14801964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxa (3aR)-N-[4-(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)	4.11	8.58	-23.33	1	6	0	75	427.485	3	↓ MOL2 SDF SMILES Flexibase

69508701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-(2,5-dichloroanilino)-1-methyl-2-oxo-ethyl] [(1S)-2-(2,5-dichloroanilino)-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)	3.90	11.26	-16.94	1	6	0	76	451.331	5	↓ MOL2 SDF SMILES Flexibase

69508705

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-(2,5-dichloroanilino)-1-methyl-2-oxo-ethyl] [(1R)-2-(2,5-dichloroanilino)-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)	3.90	11.27	-15.87	1	6	0	76	451.331	5	↓ MOL2 SDF SMILES Flexibase

69508709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-(2,5-dichloroanilino)-1-methyl-2-oxo-ethyl] [(1S)-2-(2,5-dichloroanilino)-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)	3.90	11.25	-15.97	1	6	0	76	451.331	5	↓ MOL2 SDF SMILES Flexibase

69508713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-(2,5-dichloroanilino)-1-methyl-2-oxo-ethyl] [(1R)-2-(2,5-dichloroanilino)-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)	3.90	11.26	-17.17	1	6	0	76	451.331	5	↓ MOL2 SDF SMILES Flexibase

65491480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-7-chloro-N-[(2-isopropoxy-3-pyridyl)methyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole- (3aS)-7-chloro-N-[(2-isopropoxy-…

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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)	2.60	7.03	-19.38	1	6	0	72	417.918	5	↓ MOL2 SDF SMILES Flexibase

65515190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-7-chloro-N-(4-methyl-3-nitro-phenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carb (3aS)-7-chloro-N-(4-methyl-3-nit…

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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	9.61	-18.84	1	7	0	95	403.847	3	↓ MOL2 SDF SMILES Flexibase

65515192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-7-chloro-N-(4-methyl-3-nitro-phenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carb (3aR)-7-chloro-N-(4-methyl-3-nit…

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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	9.63	-19.08	1	7	0	95	403.847	3	↓ MOL2 SDF SMILES Flexibase

65530024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-7-chloro-N-[2-(isopropylamino)-2-oxo-ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole- (3aS)-7-chloro-N-[2-(isopropylam…

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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)	1.63	4.72	-17.35	2	6	0	79	367.858	4	↓ MOL2 SDF SMILES Flexibase

65530029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-7-chloro-N-[2-(isopropylamino)-2-oxo-ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole- (3aR)-7-chloro-N-[2-(isopropylam…

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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)	1.63	4.72	-17.5	2	6	0	79	367.858	4	↓ MOL2 SDF SMILES Flexibase

65564990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-7-chloro-3a-(4-thiazol-2-ylpiperazine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1 (3aS)-7-chloro-3a-(4-thiazol-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	8.67	-18.87	0	6	0	57	420.947	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	9.12	-50.66	1	6	1	58	421.955	2	↓ MOL2 SDF SMILES Flexibase

67077069

Analogs

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Popular Name: (3aS)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-ca (3aS)-N-[(1R)-1-(2,5-dimethyl-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)	2.05	8.27	-18.36	1	5	0	63	356.447	3	↓ MOL2 SDF SMILES Flexibase

67077071

Analogs

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Popular Name: (3aS)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-ca (3aS)-N-[(1S)-1-(2,5-dimethyl-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)	2.05	8.29	-18.72	1	5	0	63	356.447	3	↓ MOL2 SDF SMILES Flexibase

67077072

Analogs

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Popular Name: (3aR)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-ca (3aR)-N-[(1R)-1-(2,5-dimethyl-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)	2.05	8.29	-18.76	1	5	0	63	356.447	3	↓ MOL2 SDF SMILES Flexibase

67077074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-ca (3aR)-N-[(1S)-1-(2,5-dimethyl-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)	2.05	8.3	-18.47	1	5	0	63	356.447	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6839
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 = 6839 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6839&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": "6839"        

    });
</script>

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