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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13674774

Zinc Item 13674774

Analogs

34043163

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-bis(4-tert-butylphenyl)-1H-pyrazolo[5,4-c]pyridazin-3-amine 4,5-bis(4-tert-butylphenyl)-1H-p…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	8500	0.24	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	8780	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	8780	0.24	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	8500	0.24	Functional ≤ 10μM

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)	6.83	11.92	-7.39	3	5	0	80	399.542	4	↓ MOL2 SDF SMILES Flexibase

13674778

Zinc Item 13674778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-bis(4-methoxyphenyl)-1H-pyrazolo[5,4-c]pyridazin-3-amine 4,5-bis(4-methoxyphenyl)-1H-pyra…

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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	5.88	-9.52	3	7	0	99	347.378	4	↓ MOL2 SDF SMILES Flexibase

13674785

Zinc Item 13674785

Analogs

43214884

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-1H-pyrazolo[3,4-c]pyridazin-3-amine 4,5-dimethyl-1H-pyrazolo[3,4-c]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)	0.62	1.56	-10.61	3	5	0	80	163.184	0	↓ MOL2 SDF SMILES Flexibase

13674787

Zinc Item 13674787

Analogs

34043163

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-4-phenyl-1H-pyrazolo[4,5-e]pyridazin-3-amine 5-methyl-4-phenyl-1H-pyrazolo[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)	1.96	4.54	-7.95	3	5	0	80	225.255	1	↓ MOL2 SDF SMILES Flexibase

13674790

Zinc Item 13674790

Analogs

34043163

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-bis(4-aminophenyl)-1H-pyrazolo[5,4-c]pyridazin-3-amine 4,5-bis(4-aminophenyl)-1H-pyrazo…

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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	3.03	-10.12	7	7	0	133	317.356	2	↓ MOL2 SDF SMILES Flexibase

13674798

Zinc Item 13674798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-amino-4,5-diphenyl-pyrazolo[4,5-e]pyridazin-1-yl)ethanone 1-(3-amino-4,5-diphenyl-pyrazolo…

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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)	3.74	8.49	-16.09	2	6	0	87	329.363	2	↓ MOL2 SDF SMILES Flexibase

13674800

Zinc Item 13674800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-acetyl-4,5-diphenyl-pyrazolo[4,5-e]pyridazin-3-yl)acetamide N-(1-acetyl-4,5-diphenyl-pyrazol…

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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)	3.47	9.64	-20.44	1	7	0	90	371.4	3	↓ MOL2 SDF SMILES Flexibase

13674802

Zinc Item 13674802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-4,5-diphenyl-pyrazolo[4,5-e]pyridazin-3-amine 1-benzyl-4,5-diphenyl-pyrazolo[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)	5.08	12.34	-9.97	2	5	0	70	377.451	4	↓ MOL2 SDF SMILES Flexibase

13674804

Zinc Item 13674804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-amino-4,5-diphenyl-pyrazolo[5,4-c]pyridazin-1-yl)methoxy]ethanol 2-[(3-amino-4,5-diphenyl-pyrazol…

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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)	2.73	4.88	-14.6	3	7	0	99	361.405	6	↓ MOL2 SDF SMILES Flexibase

13674805

Zinc Item 13674805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(3-amino-4,5-diphenyl-pyrazolo[5,4-c]pyridazin-1-yl)ethoxy]ethanol 2-[2-(3-amino-4,5-diphenyl-pyraz…

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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)	2.74	6.23	-12.85	3	7	0	99	375.432	7	↓ MOL2 SDF SMILES Flexibase

16577629

Zinc Item 16577629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4,5-diphenyl-1H-pyrazolo[4,5-e]pyridazin-3-yl)hydrazono]-5,5-dimethyl-cyclohexane-1,3-dione 2-[(4,5-diphenyl-1H-pyrazolo[4,5…

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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)	3.60	11.16	-15.6	2	8	0	113	438.491	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222556
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 = 222556 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222556&filter.purchasability=annotated

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
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