ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36118397

Analogs

8965419

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[5,7-dimethyl-4-oxo-6-(p-tolylmethyl)pyrrolo[3,4-d]pyridazin N-[(1S,2S,3S)-2,3-dimethylcycloh…

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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)	4.12	12.13	-21.55	1	6	0	69	434.584	5	↓ MOL2 SDF SMILES Flexibase

36118400

Analogs

8965419

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[5,7-dimethyl-4-oxo-6-(p-tolylmethyl)pyrrolo[3,4-d]pyridazin N-[(1R,2S,3R)-2,3-dimethylcycloh…

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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)	4.12	12.77	-20.96	1	6	0	69	434.584	5	↓ MOL2 SDF SMILES Flexibase

36118403

Analogs

8965419

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[5,7-dimethyl-4-oxo-6-(p-tolylmethyl)pyrrolo[3,4-d]pyridazin N-[(1S,2S,3R)-2,3-dimethylcycloh…

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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)	4.12	12.36	-21.6	1	6	0	69	434.584	5	↓ MOL2 SDF SMILES Flexibase

36118406

Analogs

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Popular Name: 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2S,3S)-2,3-dim 2-[6-[(4-chlorophenyl)methyl]-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)	4.35	11.69	-23	1	6	0	69	455.002	5	↓ MOL2 SDF SMILES Flexibase

36118411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1S,2S,3S)-2,3-dim 2-[6-[(4-chlorophenyl)methyl]-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)	4.35	11.85	-23.04	1	6	0	69	455.002	5	↓ MOL2 SDF SMILES Flexibase

36118414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2S,3R)-2,3-dim 2-[6-[(4-chlorophenyl)methyl]-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)	4.35	12.49	-22.4	1	6	0	69	455.002	5	↓ MOL2 SDF SMILES Flexibase

36118418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1S,2S,3R)-2,3-dim 2-[6-[(4-chlorophenyl)methyl]-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)	4.35	12.08	-23.06	1	6	0	69	455.002	5	↓ MOL2 SDF SMILES Flexibase

36118421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1R,2S,3S)-2,3-dimethylcycloh…

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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)	3.83	11.23	-23.85	1	6	0	69	438.547	5	↓ MOL2 SDF SMILES Flexibase

36118424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1S,2S,3S)-2,3-dimethylcycloh…

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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)	3.83	11.39	-23.77	1	6	0	69	438.547	5	↓ MOL2 SDF SMILES Flexibase

36118427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1R,2S,3R)-2,3-dimethylcycloh…

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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)	3.83	12.04	-23.24	1	6	0	69	438.547	5	↓ MOL2 SDF SMILES Flexibase

36118429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1S,2S,3R)-2,3-dimethylcycloh…

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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)	3.83	11.63	-23.92	1	6	0	69	438.547	5	↓ MOL2 SDF SMILES Flexibase

36118433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1R,2S,3S)-2,3-dimethylcycloh…

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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)	3.78	11.28	-20.37	1	6	0	69	438.547	5	↓ MOL2 SDF SMILES Flexibase

36118435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1S,2S,3S)-2,3-dimethylcycloh…

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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)	3.78	11.45	-20.35	1	6	0	69	438.547	5	↓ MOL2 SDF SMILES Flexibase

36118438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1R,2S,3R)-2,3-dimethylcycloh…

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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)	3.78	12.09	-19.76	1	6	0	69	438.547	5	↓ MOL2 SDF SMILES Flexibase

36118441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1S,2S,3R)-2,3-dimethylcycloh…

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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)	3.78	11.68	-20.44	1	6	0	69	438.547	5	↓ MOL2 SDF SMILES Flexibase

36118444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2S,3S)-2,3-dim 2-[6-[(2-chlorophenyl)methyl]-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)	4.30	11.49	-19.51	1	6	0	69	455.002	5	↓ MOL2 SDF SMILES Flexibase

36118447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1S,2S,3S)-2,3-dim 2-[6-[(2-chlorophenyl)methyl]-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)	4.30	11.65	-19.53	1	6	0	69	455.002	5	↓ MOL2 SDF SMILES Flexibase

36118451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2S,3R)-2,3-dim 2-[6-[(2-chlorophenyl)methyl]-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)	4.30	12.28	-18.93	1	6	0	69	455.002	5	↓ MOL2 SDF SMILES Flexibase

36118454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1S,2S,3R)-2,3-dim 2-[6-[(2-chlorophenyl)methyl]-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)	4.30	11.88	-19.6	1	6	0	69	455.002	5	↓ MOL2 SDF SMILES Flexibase

36118457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-[(3-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2S,3S)-2,3-dim 2-[6-[(3-chlorophenyl)methyl]-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)	4.32	11.68	-23.59	1	6	0	69	455.002	5	↓ MOL2 SDF SMILES Flexibase

36118462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-[(3-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1S,2S,3S)-2,3-dim 2-[6-[(3-chlorophenyl)methyl]-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)	4.32	11.84	-23.59	1	6	0	69	455.002	5	↓ MOL2 SDF SMILES Flexibase

36118465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-[(3-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2S,3R)-2,3-dim 2-[6-[(3-chlorophenyl)methyl]-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)	4.32	12.48	-23.02	1	6	0	69	455.002	5	↓ MOL2 SDF SMILES Flexibase

36118469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-[(3-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1S,2S,3R)-2,3-dim 2-[6-[(3-chlorophenyl)methyl]-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)	4.32	12.07	-23.65	1	6	0	69	455.002	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 57011
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 = 57011 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=57011&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": "57011"        

    });
</script>

ZINC 12

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