ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

38603134

Analogs

38603418
38603612
38603614
38603652
38607634

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-methyl-5-[[3-[(2R)-2-methyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-2 1-ethyl-4-methyl-5-[[3-[(2R)-2-m…

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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)	3.79	13.05	-16.28	0	7	0	90	464.525	4	↓ MOL2 SDF SMILES Flexibase

38603418

Analogs

38603612
38603614
38603652
38607634
38607636

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[[3-[(2R)-2-methyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-2,6-dioxo 4-methyl-5-[[3-[(2R)-2-methyl-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)	4.29	13.8	-16.12	0	7	0	90	478.552	5	↓ MOL2 SDF SMILES Flexibase

38603612

Analogs

38603614
38603652
38607634
38607636
38607674

Draw Identity 99% 90% 80% 70%

Popular Name: 1-butyl-4-methyl-5-[[3-[(2S)-2-methyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-2 1-butyl-4-methyl-5-[[3-[(2S)-2-m…

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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)	4.85	14.59	-16.04	0	7	0	90	492.579	6	↓ MOL2 SDF SMILES Flexibase

38603614

Analogs

38603652
38607634
38607636
38607674
38607676

Draw Identity 99% 90% 80% 70%

Popular Name: 1-butyl-4-methyl-5-[[3-[(2R)-2-methyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-2 1-butyl-4-methyl-5-[[3-[(2R)-2-m…

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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)	4.85	14.58	-15.99	0	7	0	90	492.579	6	↓ MOL2 SDF SMILES Flexibase

38603652

Analogs

38607634
38607636
38607674
38607676
38603134

Draw Identity 99% 90% 80% 70%

Popular Name: 1-butyl-5-[[3-[(2S)-2,7-dimethyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-4-meth 1-butyl-5-[[3-[(2S)-2,7-dimethyl…

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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)	5.23	15.25	-15.8	0	7	0	90	506.606	6	↓ MOL2 SDF SMILES Flexibase

38603798

Analogs

38603801
38603844
38604054
38604058
16741535

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[[3-[(2S)-2-methyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-2,6-dioxo 4-methyl-5-[[3-[(2S)-2-methyl-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)	5.36	15.37	-15.94	0	7	0	90	506.606	7	↓ MOL2 SDF SMILES Flexibase

38603801

Analogs

38603844
38604054
38604058
38603798
16741535

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[[3-[(2R)-2-methyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-2,6-dioxo 4-methyl-5-[[3-[(2R)-2-methyl-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)	5.36	15.36	-16.01	0	7	0	90	506.606	7	↓ MOL2 SDF SMILES Flexibase

38603844

Analogs

38604054
38604058
38603798
38603801
16741536

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[3-[(2S)-2,7-dimethyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-4-methyl-2,6-d 5-[[3-[(2S)-2,7-dimethyl-2,3-dih…

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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)	5.74	16.03	-15.77	0	7	0	90	520.633	7	↓ MOL2 SDF SMILES Flexibase

38604054

Analogs

38604058
38603798
38603801
38603844
16741536

Draw Identity 99% 90% 80% 70%

Popular Name: 1-hexyl-4-methyl-5-[[3-[(2S)-2-methyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-2 1-hexyl-4-methyl-5-[[3-[(2S)-2-m…

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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)	5.86	16.16	-15.88	0	7	0	90	520.633	8	↓ MOL2 SDF SMILES Flexibase

38604058

Analogs

38603798
38603801
38603844
38604054
16741536

Draw Identity 99% 90% 80% 70%

Popular Name: 1-hexyl-4-methyl-5-[[3-[(2R)-2-methyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-2 1-hexyl-4-methyl-5-[[3-[(2R)-2-m…

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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)	5.86	16.14	-15.92	0	7	0	90	520.633	8	↓ MOL2 SDF SMILES Flexibase

38604357

Analogs

38604359
38604414
38604418
38604842
38604845

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-4-methyl-5-[[3-[(2R)-2-methyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylen 1-isopropyl-4-methyl-5-[[3-[(2R)…

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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)	4.15	13.37	-15.73	0	7	0	90	478.552	4	↓ MOL2 SDF SMILES Flexibase

38604359

Analogs

38604414
38604418
38604842
38604845
38604849

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-isopropyl-4-methyl-5-[[3-[(2S)-2-methyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]met (5E)-1-isopropyl-4-methyl-5-[[3-…

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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)	4.15	13.33	-15.74	0	7	0	90	478.552	4	↓ MOL2 SDF SMILES Flexibase

38604414

Analogs

38604418
38604845
38604849
38604982
38604987

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[3-[(2R)-2,7-dimethyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-1-isopropyl-4- 5-[[3-[(2R)-2,7-dimethyl-2,3-dih…

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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)	4.53	14.05	-15.53	0	7	0	90	492.579	4	↓ MOL2 SDF SMILES Flexibase

38604418

Analogs

38604842
38604845
38604849
38604982
38604987

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[3-[(2S)-2,7-dimethyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-1-isopropyl-4- 5-[[3-[(2S)-2,7-dimethyl-2,3-dih…

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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)	4.53	14.04	-15.57	0	7	0	90	492.579	4	↓ MOL2 SDF SMILES Flexibase

38604842

Analogs

38604845
38604849
38604982
38604987
38604989

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[[3-[(2S)-2-methyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-1-[(1R)-1 4-methyl-5-[[3-[(2S)-2-methyl-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)	4.66	14.71	-15.41	0	7	0	90	492.579	5	↓ MOL2 SDF SMILES Flexibase

38604845

Analogs

38604849
38604982
38604987
38604989
38604357

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[[3-[(2S)-2-methyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-1-[(1S)-1 4-methyl-5-[[3-[(2S)-2-methyl-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)	4.66	14.71	-15.36	0	7	0	90	492.579	5	↓ MOL2 SDF SMILES Flexibase

38604849

Analogs

38604982
38604987
38604989
38604357
38604359

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[[3-[(2R)-2-methyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-1-[(1R)-1 4-methyl-5-[[3-[(2R)-2-methyl-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)	4.66	14.7	-15.39	0	7	0	90	492.579	5	↓ MOL2 SDF SMILES Flexibase

38604982

Analogs

38604987
38604989
38604414
38604418
38604842

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[3-[(2S)-2,7-dimethyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-4-methyl-1-[(1 5-[[3-[(2S)-2,7-dimethyl-2,3-dih…

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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)	5.03	15.37	-15.23	0	7	0	90	506.606	5	↓ MOL2 SDF SMILES Flexibase

38604987

Analogs

38604989
38604357
38604359
38604414
38604418

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[3-[(2R)-2,7-dimethyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-4-methyl-1-[(1 5-[[3-[(2R)-2,7-dimethyl-2,3-dih…

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)	5.03	15.36	-15.22	0	7	0	90	506.606	5	↓ MOL2 SDF SMILES Flexibase

38604989

Analogs

38604357
38604359
38604414
38604418
38604842

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[3-[(2R)-2,7-dimethyl-2,3-dihydrobenzofuran-5-yl]-1-phenyl-pyrazol-4-yl]methylene]-4-methyl-1-[(1 5-[[3-[(2R)-2,7-dimethyl-2,3-dih…

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)	5.03	15.36	-15.18	0	7	0	90	506.606	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 597361
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 = 597361 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=597361&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": "597361"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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