ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

45853032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-N-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxo-pyridazine-3-carboxamide 1-(4-chlorophenyl)-N-[(4-hydroxy…

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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)	2.47	6.97	-18.82	2	6	0	84	369.808	4	↓ MOL2 SDF SMILES Flexibase

17972477

Analogs

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Popular Name: 1-(2-fluorophenyl)-N,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-pyridazine-3-carboxamide 1-(2-fluorophenyl)-N,6-dimethyl-…

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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)	3.27	12.83	-23.18	0	5	0	55	397.475	5	↓ MOL2 SDF SMILES Flexibase

17972532

Analogs

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Popular Name: N,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-1-phenyl-pyridazine-3-carboxamide N,6-dimethyl-N-[(4-methylsulfany…

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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	12.61	-20.96	0	5	0	55	379.485	5	↓ MOL2 SDF SMILES Flexibase

13010700

Analogs

13010702
26120981
31175698

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-(2-fluorophenyl)-6-methyl-4-oxo-N-sec-butyl-pyridazine-3-carboxamide N-benzyl-1-(2-fluorophenyl)-6-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)	4.05	13.07	-21.42	0	5	0	55	393.462	6	↓ MOL2 SDF SMILES Flexibase

13010702

Analogs

26120981
31175698
13010700

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-(2-fluorophenyl)-6-methyl-4-oxo-N-sec-butyl-pyridazine-3-carboxamide N-benzyl-1-(2-fluorophenyl)-6-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)	4.05	14.41	-20.97	0	5	0	55	393.462	6	↓ MOL2 SDF SMILES Flexibase

23040642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-N-[(2,4-dimethylphenyl)methyl]-N,6-dimethyl-4-oxo-pyridazine-3-carboxamide 1-(4-chlorophenyl)-N-[(2,4-dimet…

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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)	4.02	13.95	-19.9	0	5	0	55	395.89	4	↓ MOL2 SDF SMILES Flexibase

52526095

Analogs

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Popular Name: N,6-dimethyl-N-(o-tolylmethyl)-4-oxo-1-phenyl-pyridazine-3-carboxamide N,6-dimethyl-N-(o-tolylmethyl)-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)	2.91	12.81	-20.46	0	5	0	55	347.418	4	↓ MOL2 SDF SMILES Flexibase

52526423

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-phenyl-pyridazine-3-carboxamide N-[(2-fluorophenyl)methyl]-N,6-d…

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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)	2.63	11.54	-18.15	0	5	0	55	351.381	4	↓ MOL2 SDF SMILES Flexibase

52527093

Analogs

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Popular Name: N-[(2-methoxy-5-methyl-phenyl)methyl]-N,6-dimethyl-4-oxo-1-phenyl-pyridazine-3-carboxamide N-[(2-methoxy-5-methyl-phenyl)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)	2.95	12.53	-20.46	0	6	0	64	377.444	5	↓ MOL2 SDF SMILES Flexibase

52527299

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-6-methyl-4-oxo-1-phenyl-pyridazine-3-carboxamide N-[(1S)-1-(2,5-dimethoxyphenyl)e…

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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	8.84	-21.2	1	7	0	82	393.443	6	↓ MOL2 SDF SMILES Flexibase

52527301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-6-methyl-4-oxo-1-phenyl-pyridazine-3-carboxamide N-[(1R)-1-(2,5-dimethoxyphenyl)e…

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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	8.8	-21.03	1	7	0	82	393.443	6	↓ MOL2 SDF SMILES Flexibase

62903395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[(3-cyanophenyl)methyl]-6-methyl-4-oxo-1-phenyl-pyridazine-3-carboxamide N-allyl-N-[(3-cyanophenyl)methyl…

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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	13.5	-19.25	0	6	0	79	384.439	6	↓ MOL2 SDF SMILES Flexibase

65565189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-4-oxo-1-phenyl-pyridazine-3-carboxamide N-[[3-(hydroxymethyl)phenyl]meth…

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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)	1.58	6.62	-19.73	2	6	0	84	349.39	5	↓ MOL2 SDF SMILES Flexibase

69896521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-methoxyphenyl)propyl]-6-methyl-4-oxo-1-phenyl-pyridazine-3-carboxamide N-[(1S)-1-(4-methoxyphenyl)propy…

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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)	2.48	9.98	-18.13	1	6	0	73	377.444	6	↓ MOL2 SDF SMILES Flexibase

69896525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-methoxyphenyl)propyl]-6-methyl-4-oxo-1-phenyl-pyridazine-3-carboxamide N-[(1R)-1-(4-methoxyphenyl)propy…

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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)	2.48	9.98	-18.09	1	6	0	73	377.444	6	↓ MOL2 SDF SMILES Flexibase

49407568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methoxy-N-[(2-methoxyphenyl)methyl]-4-oxo-1-(p-tolyl)pyridazine-3-carboxamide 6-methoxy-N-[(2-methoxyphenyl)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)	2.69	8.08	-17.8	1	7	0	82	379.416	6	↓ MOL2 SDF SMILES Flexibase

49407571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methoxy-N-[(3-methoxyphenyl)methyl]-4-oxo-1-(p-tolyl)pyridazine-3-carboxamide 6-methoxy-N-[(3-methoxyphenyl)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)	2.71	8.04	-17.03	1	7	0	82	379.416	6	↓ MOL2 SDF SMILES Flexibase

49407574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methoxy-N-[(4-methoxyphenyl)methyl]-4-oxo-1-(p-tolyl)pyridazine-3-carboxamide 6-methoxy-N-[(4-methoxyphenyl)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)	2.73	8.04	-16.53	1	7	0	82	379.416	6	↓ MOL2 SDF SMILES Flexibase

49407580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-6-methoxy-4-oxo-1-(p-tolyl)pyridazine-3-carboxamide N-[(4-fluorophenyl)methyl]-6-met…

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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	8.81	-15.64	1	6	0	73	367.38	5	↓ MOL2 SDF SMILES Flexibase

49407595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-6-methoxy-1-(4-methoxyphenyl)-4-oxo-pyridazine-3-carboxamide N-[(4-chlorophenyl)methyl]-6-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)	2.96	7.88	-15.86	1	7	0	82	399.834	6	↓ MOL2 SDF SMILES Flexibase

49407627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-difluorophenyl)methyl]-6-ethoxy-4-oxo-1-phenyl-pyridazine-3-carboxamide N-[(3,5-difluorophenyl)methyl]-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)	2.86	9.13	-14.75	1	6	0	73	385.37	6	↓ MOL2 SDF SMILES Flexibase

41677273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-hydroxyphenyl)methyl]-N,6-dimethyl-4-oxo-1-phenyl-pyridazine-3-carboxamide N-[(4-hydroxyphenyl)methyl]-N,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	8.76	-22.1	1	6	0	75	349.39	4	↓ MOL2 SDF SMILES Flexibase

42117457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-N-[(2-hydroxyphenyl)methyl]-N,6-dimethyl-4-oxo-pyridazine-3-carboxamide 1-(4-chlorophenyl)-N-[(2-hydroxy…

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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)	3.13	9.51	-20.49	1	6	0	75	383.835	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17531
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 = 17531 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17531&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": "17531"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was