ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

658

Analogs

1842846
59819373
59819379

Draw Identity 99% 90% 80% 70%

Popular Name: Prizidilol Prizidilol

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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)	2.00	-7.29	-42.94	6	7	1	109	332.428	8	↓ MOL2 SDF SMILES Flexibase

10508780

Analogs

15884358

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]acetamide 2-methoxy-N-[2-(6-phenylpyridazi…

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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	2.99	-15.59	1	6	0	73	287.319	7	↓ MOL2 SDF SMILES Flexibase

10508792

Analogs

10335862

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]acetamide 2-ethoxy-N-[2-(6-phenylpyridazin…

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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)	1.94	3.95	-15.51	1	6	0	73	301.346	8	↓ MOL2 SDF SMILES Flexibase

10509267

Analogs

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Popular Name: N-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]propanamide N-[2-[6-(4-fluorophenyl)pyridazi…

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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	3.7	-12.98	1	5	0	64	289.31	6	↓ MOL2 SDF SMILES Flexibase

10509269

Analogs

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Popular Name: 2,2,2-trifluoro-N-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]acetamide 2,2,2-trifluoro-N-[2-[6-(4-fluor…

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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)	2.67	3.28	-10.83	1	5	0	64	329.253	6	↓ MOL2 SDF SMILES Flexibase

10509391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-2-methoxy-acetamide N-[2-[6-(4-fluorophenyl)pyridazi…

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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)	1.73	3.06	-15.84	1	6	0	73	305.309	7	↓ MOL2 SDF SMILES Flexibase

10509402

Analogs

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Popular Name: 2-ethoxy-N-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]acetamide 2-ethoxy-N-[2-[6-(4-fluorophenyl…

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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)	2.11	4.02	-15.86	1	6	0	73	319.336	8	↓ MOL2 SDF SMILES Flexibase

10509674

Analogs

10335915

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(4-ethoxyphenyl)pyridazin-3-yl]oxyethyl]-2-methoxy-acetamide N-[2-[6-(4-ethoxyphenyl)pyridazi…

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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)	2.00	3.23	-16.7	1	7	0	83	331.372	9	↓ MOL2 SDF SMILES Flexibase

10509690

Analogs

10335918

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-N-[2-[6-(4-ethoxyphenyl)pyridazin-3-yl]oxyethyl]acetamide 2-ethoxy-N-[2-[6-(4-ethoxyphenyl…

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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	4.19	-16.62	1	7	0	83	345.399	10	↓ MOL2 SDF SMILES Flexibase

35635886

Analogs

34441285

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6-Methoxypyridazin-3-yl)benzoic acid 4-(6-Methoxypyridazin-3-yl)benzo…

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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)	2.39	4.04	-51.25	0	5	-1	75	229.215	3	↓ MOL2 SDF SMILES Flexibase

71499681

Analogs

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Popular Name: (6-phenylpyridazin-3-yl)methanamine (6-phenylpyridazin-3-yl)methanamine

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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)	1.33	3.2	-50.21	3	3	1	53	186.238	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	2.8	-8.65	2	3	0	52	185.23	2	↓ MOL2 SDF SMILES Flexibase

71576772

Analogs

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Popular Name: 1-[6-(4-butylphenyl)pyridazin-3-yl]-N-methyl-methanamine 1-[6-(4-butylphenyl)pyridazin-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)	3.57	8.08	-44.38	2	3	1	42	256.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	6.62	-9.59	1	3	0	38	255.365	6	↓ MOL2 SDF SMILES Flexibase

71576773

Analogs

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Popular Name: 2-[6-(4-butylphenyl)pyridazin-3-yl]ethanamine 2-[6-(4-butylphenyl)pyridazin-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)	3.00	6.98	-49.66	3	3	1	53	256.373	6	↓ MOL2 SDF SMILES Flexibase

71582580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[6-(4-propoxyphenyl)pyridazin-3-yl]methanamine N-methyl-1-[6-(4-propoxyphenyl)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)	2.64	6.11	-45.52	2	4	1	52	258.345	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	4.65	-10.02	1	4	0	47	257.337	6	↓ MOL2 SDF SMILES Flexibase

71582581

Analogs

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Popular Name: 2-[6-(4-propoxyphenyl)pyridazin-3-yl]ethanamine 2-[6-(4-propoxyphenyl)pyridazin-…

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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)	2.07	5.01	-50.71	3	4	1	63	258.345	6	↓ MOL2 SDF SMILES Flexibase

71582595

Analogs

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Popular Name: [6-(4-butoxyphenyl)pyridazin-3-yl]methanamine [6-(4-butoxyphenyl)pyridazin-3-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)	2.83	5.01	-50.92	3	4	1	63	258.345	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	4.61	-10.46	2	4	0	61	257.337	6	↓ MOL2 SDF SMILES Flexibase

71583878

Analogs

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Popular Name: 6-[4-(2-methoxyethoxy)phenyl]pyridazine-3-carbaldehyde 6-[4-(2-methoxyethoxy)phenyl]pyr…

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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)	1.88	4.42	-19.54	0	5	0	61	258.277	6	↓ MOL2 SDF SMILES Flexibase

71585311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-[4-(2-methoxyethoxy)phenyl]pyridazin-3-yl]methanamine [6-[4-(2-methoxyethoxy)phenyl]py…

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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)	1.28	2.7	-52.89	3	5	1	72	260.317	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	2.3	-12.5	2	5	0	70	259.309	6	↓ MOL2 SDF SMILES Flexibase

17142952

Analogs

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Popular Name: 4-azido-6-chloro-3-phenyl-pyridazine 4-azido-6-chloro-3-phenyl-pyrida…

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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)	4.08	3.67	-4.29	0	5	0	76	231.646	2	↓ MOL2 SDF SMILES Flexibase

71790323

Analogs

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Popular Name: 3-chloro-6-(3-fluorophenyl)-4-methylpyridazine 3-chloro-6-(3-fluorophenyl)-4-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)	3.61	6.31	-10.76	0	2	0	26	222.65	1	↓ MOL2 SDF SMILES Flexibase

21533800

Analogs

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Popular Name: N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]propane-1-sulfonamide N-[3-(6-methylsulfonylpyridazin-…

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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)	1.98	0.95	-23.52	1	7	0	106	355.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	1.02	-55.7	0	7	-1	108	354.433	6	↓ MOL2 SDF SMILES Flexibase

59818623

Analogs

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Popular Name: (2S)-1-[5-allyloxy-2-(6-chloropyridazin-3-yl)phenoxy]-3-(tert-butylamino)propan-2-ol (2S)-1-[5-allyloxy-2-(6-chloropy…

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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	5.89	-41.29	3	6	1	81	392.907	10	↓ MOL2 SDF SMILES Flexibase

59818627

Analogs

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Popular Name: (2R)-1-[5-allyloxy-2-(6-chloropyridazin-3-yl)phenoxy]-3-(tert-butylamino)propan-2-ol (2R)-1-[5-allyloxy-2-(6-chloropy…

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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	5.87	-41.29	3	6	1	81	392.907	10	↓ MOL2 SDF SMILES Flexibase

59818640

Analogs

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Popular Name: (2S)-1-[4-bromo-2-(6-chloropyridazin-3-yl)phenoxy]-3-(tert-butylamino)propan-2-ol (2S)-1-[4-bromo-2-(6-chloropyrid…

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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)	4.22	5.7	-42.54	3	5	1	72	415.739	7	↓ MOL2 SDF SMILES Flexibase

59818642

Analogs

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Popular Name: (2R)-1-[4-bromo-2-(6-chloropyridazin-3-yl)phenoxy]-3-(tert-butylamino)propan-2-ol (2R)-1-[4-bromo-2-(6-chloropyrid…

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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)	4.22	5.68	-42.59	3	5	1	72	415.739	7	↓ MOL2 SDF SMILES Flexibase

59818645

Analogs

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Popular Name: (2S)-1-[2-(6-chloropyridazin-3-yl)-5-methoxy-phenoxy]-3-(isopropylamino)propan-2-ol (2S)-1-[2-(6-chloropyridazin-3-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)	2.95	3.95	-43.1	3	6	1	81	352.842	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	2.78	-14.23	2	6	0	77	351.834	8	↓ MOL2 SDF SMILES Flexibase

59818648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-(6-chloropyridazin-3-yl)-5-methoxy-phenoxy]-3-(isopropylamino)propan-2-ol (2R)-1-[2-(6-chloropyridazin-3-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)	2.95	3.93	-43.08	3	6	1	81	352.842	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	2.66	-14.3	2	6	0	77	351.834	8	↓ MOL2 SDF SMILES Flexibase

59818654

Analogs

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Popular Name: (2S)-1-(tert-butylamino)-3-[2-(6-chloropyridazin-3-yl)-5-fluoro-phenoxy]propan-2-ol (2S)-1-(tert-butylamino)-3-[2-(6…

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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)	3.57	5.14	-41.85	3	5	1	72	354.833	7	↓ MOL2 SDF SMILES Flexibase

59818659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(tert-butylamino)-3-[2-(6-chloropyridazin-3-yl)-5-fluoro-phenoxy]propan-2-ol (2R)-1-(tert-butylamino)-3-[2-(6…

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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)	3.57	5.12	-41.92	3	5	1	72	354.833	7	↓ MOL2 SDF SMILES Flexibase

59818664

Analogs

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Popular Name: N-[3-[2-(6-chloropyridazin-3-yl)phenoxy]propyl]-2-methyl-propan-2-amine N-[3-[2-(6-chloropyridazin-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)	4.35	8.1	-39.18	2	4	1	52	320.844	7	↓ MOL2 SDF SMILES Flexibase

59818667

Analogs

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Popular Name: (2S)-1-(tert-butylamino)-3-[2-(6-chloropyridazin-3-yl)-5-methoxy-phenoxy]propan-2-ol (2S)-1-(tert-butylamino)-3-[2-(6…

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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)	3.46	4.38	-41.55	3	6	1	81	366.869	8	↓ MOL2 SDF SMILES Flexibase

59818670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(tert-butylamino)-3-[2-(6-chloropyridazin-3-yl)-5-methoxy-phenoxy]propan-2-ol (2R)-1-(tert-butylamino)-3-[2-(6…

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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)	3.46	4.36	-41.58	3	6	1	81	366.869	8	↓ MOL2 SDF SMILES Flexibase

59818692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(tert-butylamino)-3-[2-(6-chloropyridazin-3-yl)-5-ethoxy-phenoxy]propan-2-ol (2R)-1-(tert-butylamino)-3-[2-(6…

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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	5.27	-41.27	3	6	1	81	380.896	9	↓ MOL2 SDF SMILES Flexibase

59818694

Analogs

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Popular Name: (2S)-1-(tert-butylamino)-3-[2-(6-chloropyridazin-3-yl)-5-ethoxy-phenoxy]propan-2-ol (2S)-1-(tert-butylamino)-3-[2-(6…

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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	5.29	-41.23	3	6	1	81	380.896	9	↓ MOL2 SDF SMILES Flexibase

59818706

Analogs

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Popular Name: (2S)-1-(tert-butylamino)-3-[2-(6-hydrazinopyridazin-3-yl)-5-methoxy-phenoxy]propan-2-ol (2S)-1-(tert-butylamino)-3-[2-(6…

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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)	2.03	2.59	-42.85	6	8	1	119	362.454	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	2.66	-80.14	7	8	2	120	363.462	9	↓ MOL2 SDF SMILES Flexibase

59818710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(tert-butylamino)-3-[2-(6-hydrazinopyridazin-3-yl)-5-methoxy-phenoxy]propan-2-ol (2R)-1-(tert-butylamino)-3-[2-(6…

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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)	2.03	2.57	-42.77	6	8	1	119	362.454	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	2.63	-80.51	7	8	2	120	363.462	9	↓ MOL2 SDF SMILES Flexibase

59818713

Analogs

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Popular Name: (2S)-1-(tert-butylamino)-3-[5-chloro-2-(6-chloropyridazin-3-yl)phenoxy]propan-2-ol (2S)-1-(tert-butylamino)-3-[5-ch…

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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	5.59	-41.36	3	5	1	72	371.288	7	↓ MOL2 SDF SMILES Flexibase

59818716

Analogs

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Popular Name: (2R)-1-(tert-butylamino)-3-[5-chloro-2-(6-chloropyridazin-3-yl)phenoxy]propan-2-ol (2R)-1-(tert-butylamino)-3-[5-ch…

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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	5.57	-41.49	3	5	1	72	371.288	7	↓ MOL2 SDF SMILES Flexibase

59818724

Analogs

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Popular Name: (2S)-1-[2-(6-chloropyridazin-3-yl)phenoxy]-3-(isopropylamino)propan-2-ol (2S)-1-[2-(6-chloropyridazin-3-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)	2.92	4.64	-43.23	3	5	1	72	322.816	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	3.47	-13.45	2	5	0	67	321.808	7	↓ MOL2 SDF SMILES Flexibase

59818727

Analogs

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Popular Name: (2R)-1-[2-(6-chloropyridazin-3-yl)phenoxy]-3-(isopropylamino)propan-2-ol (2R)-1-[2-(6-chloropyridazin-3-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)	2.92	4.62	-43.33	3	5	1	72	322.816	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	3.35	-13.52	2	5	0	67	321.808	7	↓ MOL2 SDF SMILES Flexibase

59818746

Analogs

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Popular Name: (2S)-1-[2-(tert-butylamino)-6-(6-chloropyridazin-3-yl)-3-methoxy-phenoxy]propan-2-ol (2S)-1-[2-(tert-butylamino)-6-(6…

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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	4.62	-11.26	2	6	0	77	365.861	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	4.93	-36.05	3	6	1	81	366.869	7	↓ MOL2 SDF SMILES Flexibase

59818749

Analogs

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Popular Name: (2R)-1-[2-(tert-butylamino)-6-(6-chloropyridazin-3-yl)-3-methoxy-phenoxy]propan-2-ol (2R)-1-[2-(tert-butylamino)-6-(6…

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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	5.23	-9.83	2	6	0	77	365.861	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	5.42	-34.75	3	6	1	81	366.869	7	↓ MOL2 SDF SMILES Flexibase

59818775

Analogs

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Popular Name: 3-[2-[(2S)-3-(tert-butylamino)-2-hydroxy-propoxy]-5-fluoro-phenyl]-1H-pyridazine-6-thione 3-[2-[(2S)-3-(tert-butylamino)-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)	3.29	5.22	-68.65	3	5	0	72	351.447	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	5.33	-53.27	4	5	1	75	352.455	7	↓ MOL2 SDF SMILES Flexibase

59818778

Analogs

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Popular Name: 3-[2-[(2R)-3-(tert-butylamino)-2-hydroxy-propoxy]-5-fluoro-phenyl]-1H-pyridazine-6-thione 3-[2-[(2R)-3-(tert-butylamino)-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)	3.29	5.2	-68.68	3	5	0	72	351.447	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	5.3	-53.25	4	5	1	75	352.455	7	↓ MOL2 SDF SMILES Flexibase

59818781

Analogs

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Popular Name: [(1S)-1-[[4-fluoro-2-(6-thioxo-1H-pyridazin-3-yl)phenoxy]methyl]-3-oxo-butyl] [(1S)-1-[[4-fluoro-2-(6-thioxo-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)	2.84	10.1	-65.13	0	6	-1	78	363.39	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	9.03	-19.05	1	6	0	81	364.398	8	↓ MOL2 SDF SMILES Flexibase

59818784

Analogs

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Popular Name: [(1R)-1-[[4-fluoro-2-(6-thioxo-1H-pyridazin-3-yl)phenoxy]methyl]-3-oxo-butyl] [(1R)-1-[[4-fluoro-2-(6-thioxo-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)	2.84	9.53	-58.21	0	6	-1	78	363.39	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	9.03	-19.21	1	6	0	81	364.398	8	↓ MOL2 SDF SMILES Flexibase

59818806

Analogs

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Popular Name: N-[4-[(2R)-3-(tert-butylamino)-2-hydroxy-propoxy]-3-(6-thioxo-1H-pyridazin-3-yl)phenyl]acetamide N-[4-[(2R)-3-(tert-butylamino)-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)	2.34	4.03	-70.41	4	7	0	101	390.509	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	4.13	-55.93	5	7	1	104	391.517	8	↓ MOL2 SDF SMILES Flexibase

59818808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(2S)-3-(tert-butylamino)-2-hydroxy-propoxy]-3-(6-thioxo-1H-pyridazin-3-yl)phenyl]acetamide N-[4-[(2S)-3-(tert-butylamino)-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)	2.34	4.05	-70.45	4	7	0	101	390.509	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	4.16	-55.94	5	7	1	104	391.517	8	↓ MOL2 SDF SMILES Flexibase

59818879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-amino-2-[(2S)-3-(tert-butylamino)-2-hydroxy-propoxy]phenyl]-1H-pyridazine-6-thione 3-[5-amino-2-[(2S)-3-(tert-butyl…

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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)	2.20	3.02	-68.61	5	6	0	98	348.472	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	3.14	-50.83	6	6	1	101	349.48	7	↓ MOL2 SDF SMILES Flexibase

59818882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-amino-2-[(2R)-3-(tert-butylamino)-2-hydroxy-propoxy]phenyl]-1H-pyridazine-6-thione 3-[5-amino-2-[(2R)-3-(tert-butyl…

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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)	2.20	3	-68.73	5	6	0	98	348.472	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	3.11	-50.84	6	6	1	101	349.48	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 440
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 = 440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=440&filter.purchasability=annotated

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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', {
        "ring.id": "440"        

    });
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