ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62581067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-phenyl-pyrazolo[3,4-d]pyridazin-7-one 6-[[methyl-[2-(3-methylphenoxy)e…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.20	11.39	-46.36	1	7	1	66	390.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.86	-23.43	0	7	0	65	389.459	7	↓ MOL2 SDF SMILES Flexibase

68872962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-2-phenyl-pyrazolo[3,4-d]pyridazin-7-one 6-[(8-fluoro-6-methyl-3,4-dihydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	11.43	-18.55	0	6	0	56	389.434	3	↓ MOL2 SDF SMILES Flexibase

15935189

Analogs

8594002

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethyl-7-oxo-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)-N-[(4-isopropoxyphenyl)methyl]propanam 3-(3,4-dimethyl-7-oxo-2-phenyl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.09	9.97	-22.97	1	8	0	91	459.55	8	↓ MOL2 SDF SMILES Flexibase

15935604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethyl-7-oxo-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)-N-[2-(o-tolyl)ethyl]propanamide 3-(3,4-dimethyl-7-oxo-2-phenyl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.10	10.31	-23.68	1	7	0	82	429.524	7	↓ MOL2 SDF SMILES Flexibase

15935605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethyl-7-oxo-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)-N-(o-tolylmethyl)propanamide 3-(3,4-dimethyl-7-oxo-2-phenyl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.69	9.87	-22.1	1	7	0	82	415.497	6	↓ MOL2 SDF SMILES Flexibase

15936750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-chlorophenyl)ethyl]-3-(3,4-dimethyl-7-oxo-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)propanamide N-[2-(2-chlorophenyl)ethyl]-3-(3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.33	10.3	-24.77	1	7	0	82	449.942	7	↓ MOL2 SDF SMILES Flexibase

15936751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3,4-dimethyl-7-oxo-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)propan N-[2-(2,5-dimethoxyphenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.52	-26.12	1	9	0	100	475.549	9	↓ MOL2 SDF SMILES Flexibase

15936753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethyl-7-oxo-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)-N-[2-(2-methoxyphenyl)ethyl]propanamid 3-(3,4-dimethyl-7-oxo-2-phenyl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.71	9.24	-25.31	1	8	0	91	445.523	8	↓ MOL2 SDF SMILES Flexibase

15936754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethyl-7-oxo-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide 3-(3,4-dimethyl-7-oxo-2-phenyl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.13	10.07	-25.22	1	8	0	91	459.55	9	↓ MOL2 SDF SMILES Flexibase

15936755

Analogs

20563560

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,5-dimethoxyphenyl)methyl]-3-(3,4-dimethyl-7-oxo-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)propana N-[(2,5-dimethoxyphenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.33	7.73	-25.02	1	9	0	100	461.522	8	↓ MOL2 SDF SMILES Flexibase

15936770

Analogs

8593999

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethyl-7-oxo-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop 3-(3,4-dimethyl-7-oxo-2-phenyl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.92	8.24	-26.36	1	10	0	110	491.548	9	↓ MOL2 SDF SMILES Flexibase

15936771

Analogs

15936772

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-chlorophenyl)-2-(3,4-dimethyl-7-oxo-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)propanamide (2S)-N-(2-chlorophenyl)-2-(3,4-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.31	9.87	-22.5	1	7	0	82	421.888	4	↓ MOL2 SDF SMILES Flexibase

15936772

Analogs

15936771

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-chlorophenyl)-2-(3,4-dimethyl-7-oxo-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)propanamide (2R)-N-(2-chlorophenyl)-2-(3,4-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.31	9.87	-21.78	1	7	0	82	421.888	4	↓ MOL2 SDF SMILES Flexibase

68960085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxypropyl)-2-[methyl-[(7-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-6-yl)methyl]amino]acetamide N-(3-methoxypropyl)-2-[methyl-[(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.95	6.24	-47.59	2	9	1	95	385.448	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	3.82	-25.61	1	9	0	94	384.44	9	↓ MOL2 SDF SMILES Flexibase

63728717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-6-yl)methyl-propyl-amino]acetonitrile 2-[(7-oxo-2-phenyl-pyrazolo[3,4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.75	6.52	-23.13	0	7	0	80	322.372	6	↓ MOL2 SDF SMILES Flexibase

63730490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[methyl(propyl)amino]methyl]-2-phenyl-pyrazolo[3,4-d]pyridazin-7-one 6-[[methyl(propyl)amino]methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.97	8.57	-40.33	1	6	1	57	298.37	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	6.09	-18.04	0	6	0	56	297.362	5	↓ MOL2 SDF SMILES Flexibase

69797281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[cyclopropylmethyl(ethyl)amino]methyl]-2-phenyl-pyrazolo[3,4-d]pyridazin-7-one 6-[[cyclopropylmethyl(ethyl)amin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	10.02	-38.27	1	6	1	57	324.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	7.91	-18.36	0	6	0	56	323.4	6	↓ MOL2 SDF SMILES Flexibase

40554221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[cyclopentyl(cyclopropyl)amino]methyl]-2-phenyl-pyrazolo[3,4-d]pyridazin-7-one 6-[[cyclopentyl(cyclopropyl)amin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.86	10.86	-36.68	1	6	1	57	350.446	5	↓ MOL2 SDF SMILES Flexibase

67440837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(2-ethylthiazol-5-yl)methyl-methyl-amino]methyl]-2-phenyl-pyrazolo[3,4-d]pyridazin-7-one 6-[[(2-ethylthiazol-5-yl)methyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.3	-21.77	0	7	0	69	380.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	9.79	-47.14	1	7	1	70	381.485	6	↓ MOL2 SDF SMILES Flexibase

67952960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[[(1S)-1-methylbutyl]-pentyl-amino]methyl]-2-phenyl-pyrazolo[3,4-d]pyridazin-7-one 6-[[[(1S)-1-methylbutyl]-pentyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.80	13.35	-39.17	1	6	1	57	382.532	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.80	10.09	-18.39	0	6	0	56	381.524	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 142739
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 = 142739 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=142739&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": "142739"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results