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

58305331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyridazin-6-one 5-chloro-4-[[(2S)-2-hydroxy-2-[2…

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)	1.71	1.37	-14.73	3	5	0	78	333.697	5	↓ MOL2 SDF SMILES Flexibase

58305332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyridazin-6-one 5-chloro-4-[[(2R)-2-hydroxy-2-[2…

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)	1.71	1.42	-14.43	3	5	0	78	333.697	5	↓ MOL2 SDF SMILES Flexibase

58343797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[2-(2-methoxy-5-methyl-phenyl)ethylamino]-1H-pyridazin-6-one 5-chloro-4-[2-(2-methoxy-5-methy…

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)	2.29	3.88	-11.95	2	5	0	67	293.754	5	↓ MOL2 SDF SMILES Flexibase

52358737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-1H-pyridazin-6-one 5-chloro-4-[2-[4-(trifluorometho…

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)	2.82	3.65	-14.1	2	5	0	67	333.697	6	↓ MOL2 SDF SMILES Flexibase

64538497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-tert-butyl-4-chloro-5-[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-one 2-tert-butyl-4-chloro-5-[[(2S)-2…

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)	3.38	5.11	-14.23	2	5	0	67	389.805	6	↓ MOL2 SDF SMILES Flexibase

49227615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[methyl(phenethyl)amino]-1H-pyridazin-6-one 5-chloro-4-[methyl(phenethyl)ami…

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)	2.10	5.75	-9.71	1	4	0	49	263.728	4	↓ MOL2 SDF SMILES Flexibase

49281596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-5-[[(2R)-2-(3-fluorophenyl)-2-hydroxy-ethyl]amino]-2-methyl-pyridazin-3-one 4-chloro-5-[[(2R)-2-(3-fluorophe…

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)	1.48	2.42	-16.2	2	5	0	67	297.717	4	↓ MOL2 SDF SMILES Flexibase

49281598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-5-[[(2S)-2-(3-fluorophenyl)-2-hydroxy-ethyl]amino]-2-methyl-pyridazin-3-one 4-chloro-5-[[(2S)-2-(3-fluorophe…

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)	1.48	2.34	-16.52	2	5	0	67	297.717	4	↓ MOL2 SDF SMILES Flexibase

49281898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-5-[2-(3,5-dichlorophenyl)ethylamino]-2-methyl-pyridazin-3-one 4-chloro-5-[2-(3,5-dichloropheny…

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)	3.62	6.46	-13.75	1	4	0	47	332.618	4	↓ MOL2 SDF SMILES Flexibase

49281912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[2-(3,5-dichlorophenyl)ethylamino]-1H-pyridazin-6-one 5-chloro-4-[2-(3,5-dichloropheny…

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)	3.14	4.86	-13.46	2	4	0	58	318.591	4	↓ MOL2 SDF SMILES Flexibase

49320658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(3-bromo-4-fluoro-phenyl)ethylamino]-5-chloro-1H-pyridazin-6-one 4-[2-(3-bromo-4-fluoro-phenyl)et…

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)	2.75	4.51	-15.53	2	4	0	58	346.587	4	↓ MOL2 SDF SMILES Flexibase

49320978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-5-[[(1S)-2-(3-chlorophenyl)-1-methyl-ethyl]amino]-2-methyl-pyridazin-3-one 4-chloro-5-[[(1S)-2-(3-chlorophe…

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)	3.98	6.76	-13.36	1	4	0	47	312.2	4	↓ MOL2 SDF SMILES Flexibase

49320981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-5-[[(1R)-2-(3-chlorophenyl)-1-methyl-ethyl]amino]-2-methyl-pyridazin-3-one 4-chloro-5-[[(1R)-2-(3-chlorophe…

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)	3.98	6.77	-15.43	1	4	0	47	312.2	4	↓ MOL2 SDF SMILES Flexibase

49320990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[[(1S)-2-(3-chlorophenyl)-1-methyl-ethyl]amino]-1H-pyridazin-6-one 5-chloro-4-[[(1S)-2-(3-chlorophe…

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)	3.50	5.16	-12.96	2	4	0	58	298.173	4	↓ MOL2 SDF SMILES Flexibase

49320992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[[(1R)-2-(3-chlorophenyl)-1-methyl-ethyl]amino]-1H-pyridazin-6-one 5-chloro-4-[[(1R)-2-(3-chlorophe…

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)	3.50	5.17	-14.98	2	4	0	58	298.173	4	↓ MOL2 SDF SMILES Flexibase

49321197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[2-(2,3-dichlorophenyl)ethylamino]-1H-pyridazin-6-one 5-chloro-4-[2-(2,3-dichloropheny…

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)	3.11	4.69	-13.25	2	4	0	58	318.591	4	↓ MOL2 SDF SMILES Flexibase

49321377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-methyl-5-[[(1R)-1-methyl-2-(o-tolyl)ethyl]amino]pyridazin-3-one 4-chloro-2-methyl-5-[[(1R)-1-met…

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)	3.73	6.64	-13.63	1	4	0	47	291.782	4	↓ MOL2 SDF SMILES Flexibase

49321380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-methyl-5-[[(1S)-1-methyl-2-(o-tolyl)ethyl]amino]pyridazin-3-one 4-chloro-2-methyl-5-[[(1S)-1-met…

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)	3.73	6.68	-13.4	1	4	0	47	291.782	4	↓ MOL2 SDF SMILES Flexibase

49321383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[[(1R)-1-methyl-2-(o-tolyl)ethyl]amino]-1H-pyridazin-6-one 5-chloro-4-[[(1R)-1-methyl-2-(o-…

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)	3.25	5.04	-13.11	2	4	0	58	277.755	4	↓ MOL2 SDF SMILES Flexibase

49321385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[[(1S)-1-methyl-2-(o-tolyl)ethyl]amino]-1H-pyridazin-6-one 5-chloro-4-[[(1S)-1-methyl-2-(o-…

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)	3.25	5.08	-12.98	2	4	0	58	277.755	4	↓ MOL2 SDF SMILES Flexibase

49390215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-5-[2-(2-chlorophenyl)ethylamino]-2-methyl-pyridazin-3-one 4-chloro-5-[2-(2-chlorophenyl)et…

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)	2.96	5.87	-12.23	1	4	0	47	298.173	4	↓ MOL2 SDF SMILES Flexibase

49390255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[2-(2-chlorophenyl)ethylamino]-1H-pyridazin-6-one 5-chloro-4-[2-(2-chlorophenyl)et…

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)	2.48	4.27	-11.84	2	4	0	58	284.146	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86027
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 = 86027 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86027&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": "86027"        

    });
</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

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