ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

49629767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)pyridine-3-carboxamide 5-bromo-N-(5,7-dichloro-2,1,3-be…

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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)	3.83	4.75	-8.82	1	5	0	68	404.076	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	3.01	-35.84	0	5	-1	74	403.068	2	↓ MOL2 SDF SMILES Flexibase

9134701

Analogs

9134702
9838182
9838185

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-methyl-1-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)piperidine-3-ca N-benzyl-N-methyl-1-(8-thia-7,9-…

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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	-6.37	-19.23	0	7	0	83	430.555	5	↓ MOL2 SDF SMILES Flexibase

9134702

Analogs

9838182
9838185
9134701

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-methyl-1-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)piperidine-3-ca N-benzyl-N-methyl-1-(8-thia-7,9-…

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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	-6.17	-18.68	0	7	0	83	430.555	5	↓ MOL2 SDF SMILES Flexibase

9134812

Analogs

9134813

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methylthiazol-2-yl)-1-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)piperidi N-(5-methylthiazol-2-yl)-1-(8-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)	2.15	-8.48	-22.03	1	8	0	105	423.545	4	↓ MOL2 SDF SMILES Flexibase

9134813

Analogs

9134812

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methylthiazol-2-yl)-1-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)piperidi N-(5-methylthiazol-2-yl)-1-(8-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)	2.15	-8.41	-22.28	1	8	0	105	423.545	4	↓ MOL2 SDF SMILES Flexibase

9134866

Analogs

9134867

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-1-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)piperidine-3-c N-(3-fluorophenyl)-1-(8-thia-7,9…

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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)	3.01	-6.74	-20.71	1	7	0	92	420.491	4	↓ MOL2 SDF SMILES Flexibase

9134867

Analogs

9134866

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-1-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)piperidine-3-c N-(3-fluorophenyl)-1-(8-thia-7,9…

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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)	3.01	-6.66	-17.14	1	7	0	92	420.491	4	↓ MOL2 SDF SMILES Flexibase

61702200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-1-benzylpyrrolidin-3-yl]oxy-4-chloro-1,2,5-thiadiazole 3-[(3S)-1-benzylpyrrolidin-3-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)	3.06	5.33	-39.25	1	4	1	39	296.803	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	2.9	-3.57	0	4	0	38	295.795	4	↓ MOL2 SDF SMILES Flexibase

61702201

Analogs

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Popular Name: 3-[(3R)-1-benzylpyrrolidin-3-yl]oxy-4-chloro-1,2,5-thiadiazole 3-[(3R)-1-benzylpyrrolidin-3-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)	3.06	5.31	-39.17	1	4	1	39	296.803	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	2.86	-3.14	0	4	0	38	295.795	4	↓ MOL2 SDF SMILES Flexibase

9560347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-2-fluoro-phenyl)-2-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)aceta N-(4-bromo-2-fluoro-phenyl)-2-(8…

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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)	3.00	-6.76	-18.25	1	6	0	89	430.28	4	↓ MOL2 SDF SMILES Flexibase

9560348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K23683691-001-01-3 BRD-K23683691-001-01-3

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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)	3.28	-6.99	-20.96	1	6	0	89	426.317	4	↓ MOL2 SDF SMILES Flexibase

9560349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-fluoro-phenyl)-2-(8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylsulfonyl)acet N-(2-chloro-4-fluoro-phenyl)-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)	2.87	-6.02	-18.25	1	6	0	89	385.829	4	↓ MOL2 SDF SMILES Flexibase

9560718

Analogs

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Popular Name: ethyl 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)	3.81	-3.54	-16.9	1	8	0	111	431.495	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	-3.03	-44.44	0	8	-1	113	430.487	6	↓ MOL2 SDF SMILES Flexibase

30831897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-chloro-phenyl)-2,1,3-benzothiadiazole-5-carboxamide N-(2-bromo-4-chloro-phenyl)-2,1,…

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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)	4.32	5.81	-8.56	1	4	0	55	368.643	2	↓ MOL2 SDF SMILES Flexibase

32071473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,1,3-benzothiadiazol-4-yl)-4-(2-oxochromen-3-yl)benzamide N-(2,1,3-benzothiadiazol-4-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)	4.68	9.64	-18.85	1	6	0	85	399.431	3	↓ MOL2 SDF SMILES Flexibase

32473221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,2R)-2-methylcyclopropyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide N-[[(1S,2R)-2-methylcyclopropyl]…

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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)	2.53	2.05	-12.36	1	5	0	72	283.378	4	↓ MOL2 SDF SMILES Flexibase

32473224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,2S)-2-methylcyclopropyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide N-[[(1S,2S)-2-methylcyclopropyl]…

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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)	2.53	2.12	-12.33	1	5	0	72	283.378	4	↓ MOL2 SDF SMILES Flexibase

32473227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,2R)-2-methylcyclopropyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide N-[[(1R,2R)-2-methylcyclopropyl]…

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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)	2.53	2.09	-12.63	1	5	0	72	283.378	4	↓ MOL2 SDF SMILES Flexibase

32473229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,2S)-2-methylcyclopropyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide N-[[(1R,2S)-2-methylcyclopropyl]…

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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)	2.53	2.02	-12.77	1	5	0	72	283.378	4	↓ MOL2 SDF SMILES Flexibase

32474676

Analogs

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Popular Name: ethyl 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)	1.57	1.97	-22.75	2	10	0	131	455.562	9	↓ MOL2 SDF SMILES Flexibase

62028780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1S)-1-(2-fluorophenyl)ethyl]-N-methyl-1,2,5-thiadiazol-3-amine 4-chloro-N-[(1S)-1-(2-fluorophen…

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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)	3.63	6.32	-6.87	0	3	0	29	271.748	3	↓ MOL2 SDF SMILES Flexibase

62028781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-methyl-1,2,5-thiadiazol-3-amine 4-chloro-N-[(1R)-1-(2-fluorophen…

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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)	3.63	6.52	-5.99	0	3	0	29	271.748	3	↓ MOL2 SDF SMILES Flexibase

62028815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-(3-methoxypropyl)-N-methyl-1,2,5-thiadiazol-3-amine 4-chloro-N-(3-methoxypropyl)-N-m…

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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)	1.81	3	-4.65	0	4	0	38	221.713	5	↓ MOL2 SDF SMILES Flexibase

44992007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S)-2-hydroxy-3-(1,2,5-thiadiazol-3-yloxy)propyl]amino]-N,N-dimethyl-propanamide 3-[[(2S)-2-hydroxy-3-(1,2,5-thia…

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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)	-1.32	-2.5	-50.96	3	7	1	92	275.354	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.32	-3.85	-10.71	2	7	0	88	274.346	8	↓ MOL2 SDF SMILES Flexibase

44992009

Analogs

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Popular Name: 3-[[(2R)-2-hydroxy-3-(1,2,5-thiadiazol-3-yloxy)propyl]amino]-N,N-dimethyl-propanamide 3-[[(2R)-2-hydroxy-3-(1,2,5-thia…

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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)	-1.32	-2.53	-50.97	3	7	1	92	275.354	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.32	-3.95	-11.02	2	7	0	88	274.346	8	↓ MOL2 SDF SMILES Flexibase

44992956

Analogs

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Popular Name: (2R)-1-[[(2R)-2-(1-piperidyl)propyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[[(2R)-2-(1-piperidyl)pro…

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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)	0.77	-0.28	-32.77	3	6	1	72	301.436	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.77	-0.86	-43.27	3	6	1	75	301.436	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	1.01	-121	4	6	2	76	302.444	8	↓ MOL2 SDF SMILES Flexibase

44994014

Analogs

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Popular Name: 3-[[(2S)-2-hydroxy-3-(1,2,5-thiadiazol-3-yloxy)propyl]amino]-N-methyl-propanamide 3-[[(2S)-2-hydroxy-3-(1,2,5-thia…

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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)	-1.12	-4.43	-50.61	4	7	1	101	261.327	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.12	-5.78	-10.57	3	7	0	96	260.319	8	↓ MOL2 SDF SMILES Flexibase

44994016

Analogs

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Popular Name: 3-[[(2R)-2-hydroxy-3-(1,2,5-thiadiazol-3-yloxy)propyl]amino]-N-methyl-propanamide 3-[[(2R)-2-hydroxy-3-(1,2,5-thia…

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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)	-1.12	-4.47	-50.62	4	7	1	101	261.327	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.12	-5.89	-10.82	3	7	0	96	260.319	8	↓ MOL2 SDF SMILES Flexibase

45618873

Analogs

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Popular Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxo-ethyl] [2-(2,1,3-benzothiadiazol-4-ylam…

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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)	2.27	5.72	-20.56	1	9	0	128	457.489	8	↓ MOL2 SDF SMILES Flexibase

50906962

Analogs

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Popular Name: 3-chloro-4-(4-propyl-1-piperidyl)-1,2,5-thiadiazole 3-chloro-4-(4-propyl-1-piperidyl…

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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)	3.95	6.21	-2.35	0	3	0	29	245.779	3	↓ MOL2 SDF SMILES Flexibase

46672293

Analogs

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Popular Name: [(1R)-3-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-1-(2-fluorophenyl)-3-oxo-propyl]urea [(1R)-3-[4-(2,1,3-benzothiadiazo…

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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)	0.64	1.62	-17.69	3	10	0	139	492.558	6	↓ MOL2 SDF SMILES Flexibase

46672294

Analogs

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Popular Name: [(1S)-3-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-1-(2-fluorophenyl)-3-oxo-propyl]urea [(1S)-3-[4-(2,1,3-benzothiadiazo…

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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)	0.64	1.63	-17.84	3	10	0	139	492.558	6	↓ MOL2 SDF SMILES Flexibase

20119085

Analogs

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Popular Name: 5-[[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperidyl]methyl]-2,1,3-benzothiadiazole 5-[[(3R)-3-[4-(2-methoxyphenyl)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)	3.83	7.36	-50.86	1	6	1	46	424.594	5	↓ MOL2 SDF SMILES Flexibase

20119087

Analogs

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Popular Name: 5-[[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperidyl]methyl]-2,1,3-benzothiadiazole 5-[[(3S)-3-[4-(2-methoxyphenyl)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)	3.83	7.57	-50.22	1	6	1	46	424.594	5	↓ MOL2 SDF SMILES Flexibase

52855930

Analogs

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Popular Name: 3-chloro-4-(3-methylpyrazol-1-yl)-1,2,5-thiadiazole 3-chloro-4-(3-methylpyrazol-1-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	3.48	-5.74	0	4	0	44	200.654	1	↓ MOL2 SDF SMILES Flexibase

52855957

Analogs

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Popular Name: 3-chloro-4-(3-cyclopropylpyrazol-1-yl)-1,2,5-thiadiazole 3-chloro-4-(3-cyclopropylpyrazol…

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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)	2.19	4.98	-5.53	0	4	0	44	226.692	2	↓ MOL2 SDF SMILES Flexibase

71523876

Analogs

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Popular Name: 5-[1-[(1S)-1-methyl-3-pyrazol-1-yl-propyl]imidazol-2-yl]-2,1,3-benzothiadiazole 5-[1-[(1S)-1-methyl-3-pyrazol-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)	2.89	8	-38.78	1	6	1	63	325.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.48	-14.56	0	6	0	61	324.413	5	↓ MOL2 SDF SMILES Flexibase

71523878

Analogs

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Popular Name: 5-[1-[(1R)-1-methyl-3-pyrazol-1-yl-propyl]imidazol-2-yl]-2,1,3-benzothiadiazole 5-[1-[(1R)-1-methyl-3-pyrazol-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)	2.89	7.99	-38.31	1	6	1	63	325.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.5	-16.02	0	6	0	61	324.413	5	↓ MOL2 SDF SMILES Flexibase

71524056

Analogs

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Popular Name: 5-[1-[(1R)-2-(3,5-dimethylpyrazol-1-yl)-1-methyl-ethyl]imidazol-2-yl]-2,1,3-benzothiadiazole 5-[1-[(1R)-2-(3,5-dimethylpyrazo…

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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	8.04	-9.94	0	6	0	61	338.44	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	8.47	-39.29	1	6	1	63	339.448	4	↓ MOL2 SDF SMILES Flexibase

71524058

Analogs

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Popular Name: 5-[1-[(1S)-2-(3,5-dimethylpyrazol-1-yl)-1-methyl-ethyl]imidazol-2-yl]-2,1,3-benzothiadiazole 5-[1-[(1S)-2-(3,5-dimethylpyrazo…

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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	7.61	-11.93	0	6	0	61	338.44	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	8.1	-40.86	1	6	1	63	339.448	4	↓ MOL2 SDF SMILES Flexibase

71524120

Analogs

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Popular Name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamid N-(2,1,3-benzothiadiazol-5-ylmet…

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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)	1.23	3.48	-42.46	3	7	1	88	329.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	1.1	-11.35	2	7	0	87	328.401	3	↓ MOL2 SDF SMILES Flexibase

52875112

Analogs

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Popular Name: 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-[isopropyl(methyl)amino]ethanone 1-[4-(2,1,3-benzothiadiazol-4-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.21	4.24	-44.41	1	8	1	88	398.534	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	1.87	-15.09	0	8	0	87	397.526	5	↓ MOL2 SDF SMILES Flexibase

52879069

Analogs

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Popular Name: (2R)-2-phenyl-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic (2R)-2-phenyl-2-(1,2,5-thiadiazo…

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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)	1.24	4.32	-51.38	1	6	-1	95	276.297	4	↓ MOL2 SDF SMILES Flexibase

52879071

Analogs

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Popular Name: (2S)-2-phenyl-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic (2S)-2-phenyl-2-(1,2,5-thiadiazo…

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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)	1.24	4.32	-51.36	1	6	-1	95	276.297	4	↓ MOL2 SDF SMILES Flexibase

52884948

Analogs

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Popular Name: 3-chloro-4-(3-isopropylpyrazol-1-yl)-1,2,5-thiadiazole 3-chloro-4-(3-isopropylpyrazol-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)	2.88	4.75	-5.29	0	4	0	44	228.708	2	↓ MOL2 SDF SMILES Flexibase

52899076

Analogs

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Popular Name: N-[[4-(2-aminoethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide N-[[4-(2-aminoethyl)phenyl]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)	0.34	1.2	-48.9	4	5	1	83	263.346	5	↓ MOL2 SDF SMILES Flexibase

71551733

Analogs

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Popular Name: (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-pyrazol-1-yl-butanamide (2S)-N-(2,1,3-benzothiadiazol-5-…

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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)	1.83	4.17	-11.73	1	6	0	73	301.375	5	↓ MOL2 SDF SMILES Flexibase

71551734

Analogs

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Popular Name: (2R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-pyrazol-1-yl-butanamide (2R)-N-(2,1,3-benzothiadiazol-5-…

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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)	1.83	4.12	-12.17	1	6	0	73	301.375	5	↓ MOL2 SDF SMILES Flexibase

52925143

Analogs

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Popular Name: (2R)-1-[2-(2-hydroxyethoxy)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2R)-1-[2-(2-hydroxyethoxy)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)	-1.24	-5.75	-43.86	4	7	1	101	264.327	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.24	-7.17	-8.81	3	7	0	97	263.319	10	↓ MOL2 SDF SMILES Flexibase

52925144

Analogs

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Popular Name: (2S)-1-[2-(2-hydroxyethoxy)ethylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (2S)-1-[2-(2-hydroxyethoxy)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)	-1.24	-5.73	-44.07	4	7	1	101	264.327	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.24	-7.2	-8.82	3	7	0	97	263.319	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 4634 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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', {
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