ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20890720

Analogs

20890723

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7-[(2-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,5-dihydropyrazolo (4R)-7-[(2-chlorophenyl)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)	3.89	14.42	-14.5	0	6	0	64	457.965	4	↓ MOL2 SDF SMILES Flexibase

20890723

Analogs

20890720

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-7-[(2-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,5-dihydropyrazolo (4S)-7-[(2-chlorophenyl)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)	3.89	14.68	-17.72	0	6	0	64	457.965	4	↓ MOL2 SDF SMILES Flexibase

20890727

Analogs

20890730
8654656
8654657

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,5-dihydropyrazolo (4R)-7-[(4-chlorophenyl)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)	3.94	14.97	-13	0	6	0	64	457.965	4	↓ MOL2 SDF SMILES Flexibase

20890730

Analogs

8654656
8654657

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-7-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,5-dihydropyrazolo (4S)-7-[(4-chlorophenyl)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)	3.94	16.2	-15.75	0	6	0	64	457.965	4	↓ MOL2 SDF SMILES Flexibase

20890734

Analogs

20890735

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7-[(3-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,5-dihydropyrazolo (4R)-7-[(3-chlorophenyl)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)	3.92	15.93	-12.6	0	6	0	64	457.965	4	↓ MOL2 SDF SMILES Flexibase

20890735

Analogs

20890734

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-7-[(3-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,5-dihydropyrazolo (4S)-7-[(3-chlorophenyl)methyl]-…

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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)	3.92	16.12	-15.57	0	6	0	64	457.965	4	↓ MOL2 SDF SMILES Flexibase

20890739

Analogs

20890743

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-(o-tolylmethyl)-4-(p-tolyl)-4,5-dihydropyrazolo[4,5-e (4S)-1-(4,6-dimethylpyrimidin-2-…

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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)	4.11	14.81	-18.01	0	6	0	64	451.574	4	↓ MOL2 SDF SMILES Flexibase

20890743

Analogs

20890739

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-(o-tolylmethyl)-4-(p-tolyl)-4,5-dihydropyrazolo[4,5-e (4R)-1-(4,6-dimethylpyrimidin-2-…

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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)	4.11	14.8	-14.41	0	6	0	64	451.574	4	↓ MOL2 SDF SMILES Flexibase

20890747

Analogs

20890750
21177052
21177056
8654633
8654634

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-(m-tolylmethyl)-4-(p-tolyl)-4,5-dihydropyrazolo[4,5-e (4S)-1-(4,6-dimethylpyrimidin-2-…

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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)	4.14	16.04	-18.43	0	6	0	64	451.574	4	↓ MOL2 SDF SMILES Flexibase

20890750

Analogs

21177052
21177056
8654633
8654634

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-(m-tolylmethyl)-4-(p-tolyl)-4,5-dihydropyrazolo[4,5-e (4R)-1-(4,6-dimethylpyrimidin-2-…

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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)	4.14	16.34	-14.44	0	6	0	64	451.574	4	↓ MOL2 SDF SMILES Flexibase

20890754

Analogs

20890757

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7-[(2-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-fluorophenyl)-3-methyl-4,5-dihyd (4R)-7-[(2-chlorophenyl)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)	4.06	14.53	-15.12	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890757

Analogs

20890754

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-7-[(2-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-fluorophenyl)-3-methyl-4,5-dihyd (4S)-7-[(2-chlorophenyl)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)	4.06	14.73	-18.97	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890761

Analogs

20890765
20890777
20890781

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7-[(3-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-fluorophenyl)-3-methyl-4,5-dihyd (4R)-7-[(3-chlorophenyl)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)	4.08	16	-13.51	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890765

Analogs

20890777
20890781
20890761

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-7-[(3-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-fluorophenyl)-3-methyl-4,5-dihyd (4S)-7-[(3-chlorophenyl)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)	4.08	15.85	-19.12	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890769

Analogs

20890773
21177210
21177216
35373092
35373093

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxyphenyl)-3-methyl-7-(m-tolylmethyl)-4,5-dihydropyrazol (4S)-1-(4,6-dimethylpyrimidin-2-…

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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	15.6	-19.33	0	7	0	73	481.6	6	↓ MOL2 SDF SMILES Flexibase

20890773

Analogs

21177210
21177216
35373092
35373093
20890769

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxyphenyl)-3-methyl-7-(m-tolylmethyl)-4,5-dihydropyrazol (4R)-1-(4,6-dimethylpyrimidin-2-…

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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	15.92	-15.31	0	7	0	73	481.6	6	↓ MOL2 SDF SMILES Flexibase

20890777

Analogs

20890781
20890761
20890765

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihyd (4R)-4-(3-chlorophenyl)-1-(4,6-d…

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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)	4.08	14.99	-14.45	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890781

Analogs

20890761
20890765
20890777

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihyd (4S)-4-(3-chlorophenyl)-1-(4,6-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)	4.08	16.05	-14.86	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890785

Analogs

20890789
9250479
9250480

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihyd (4R)-4-(4-chlorophenyl)-1-(4,6-d…

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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)	4.10	16.01	-13.46	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890789

Analogs

20890785
9250479
9250480

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihyd (4S)-4-(4-chlorophenyl)-1-(4,6-d…

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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)	4.10	16.32	-16.91	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 76252
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 = 76252 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=76252&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": "76252"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results