ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

39892741

Analogs

4866679
3421827

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chloro-6-methyl-benzofuran-3-yl)-N-[(2-chlorophenyl)methyl]acetamide 2-(5-chloro-6-methyl-benzofuran-…

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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)	4.54	9.18	-11.88	1	3	0	42	348.229	4	↓ MOL2 SDF SMILES Flexibase

39892742

Analogs

4866679
3524897

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chloro-6-methyl-benzofuran-3-yl)-N-(p-tolylmethyl)acetamide 2-(5-chloro-6-methyl-benzofuran-…

Find On: PubMed — Wikipedia — Google

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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	9.44	-11.12	1	3	0	42	327.811	4	↓ MOL2 SDF SMILES Flexibase

39892855

Analogs

4866679
3524897

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(5-chloro-6-methyl-benzofuran-3-yl)-N-methyl-acetamide N-benzyl-2-(5-chloro-6-methyl-be…

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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	10.87	-12.26	0	3	0	33	327.811	4	↓ MOL2 SDF SMILES Flexibase

39892894

Analogs

4820414
4866679

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chloro-4,6-dimethyl-benzofuran-3-yl)-N-[(2-chlorophenyl)methyl]acetamide 2-(5-chloro-4,6-dimethyl-benzofu…

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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)	4.91	9.46	-11.9	1	3	0	42	362.256	4	↓ MOL2 SDF SMILES Flexibase

39892895

Analogs

4866679
4820414

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chloro-4,6-dimethyl-benzofuran-3-yl)-N-(p-tolylmethyl)acetamide 2-(5-chloro-4,6-dimethyl-benzofu…

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)	4.73	9.72	-11.29	1	3	0	42	341.838	4	↓ MOL2 SDF SMILES Flexibase

39892948

Analogs

4866679
4820414

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(5-chloro-4,6-dimethyl-benzofuran-3-yl)acetamide N-benzyl-2-(5-chloro-4,6-dimethy…

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)	4.28	9.05	-11.31	1	3	0	42	327.811	4	↓ MOL2 SDF SMILES Flexibase

39893020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(5-chloro-4,6-dimethyl-benzofuran-3-yl)-N-methyl-acetamide N-benzyl-2-(5-chloro-4,6-dimethy…

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)	4.53	11.15	-12.52	0	3	0	33	341.838	4	↓ MOL2 SDF SMILES Flexibase

39893106

Analogs

4820414
5938161

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-2-(5-methylbenzofuran-3-yl)acetamide N-[(2-chlorophenyl)methyl]-2-(5-…

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)	3.93	8.76	-12.61	1	3	0	42	313.784	4	↓ MOL2 SDF SMILES Flexibase

39893225

Analogs

5938161
4820414

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-2-(5-ethylbenzofuran-3-yl)acetamide N-[(2-chlorophenyl)methyl]-2-(5-…

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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)	4.39	9.51	-12.29	1	3	0	42	327.811	5	↓ MOL2 SDF SMILES Flexibase

12238268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-[(2-methoxyphenyl)methyl]-2-(6-methylbenzofuran-3-yl)acetamide N-(2-dimethylaminoethyl)-N-[(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)	3.58	3.76	-54.62	1	5	1	47	381.496	8	↓ MOL2 SDF SMILES Flexibase

14226541

Analogs

14226544

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,6-dimethylbenzofuran-3-yl)-N-[(1R)-1-(p-tolyl)propyl]acetamide 2-(5,6-dimethylbenzofuran-3-yl)-…

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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)	4.28	11	-11.93	1	3	0	42	335.447	5	↓ MOL2 SDF SMILES Flexibase

14226544

Analogs

14226541

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,6-dimethylbenzofuran-3-yl)-N-[(1S)-1-(p-tolyl)propyl]acetamide 2-(5,6-dimethylbenzofuran-3-yl)-…

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)	4.28	11	-12.09	1	3	0	42	335.447	5	↓ MOL2 SDF SMILES Flexibase

14230699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-(6-methoxybenzofuran-3-yl)acetamide N-[[4-(diethylsulfamoyl)phenyl]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)	2.97	6.68	-19.04	1	7	0	89	430.526	9	↓ MOL2 SDF SMILES Flexibase

14573393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(6-methoxybenzofuran-3-yl)acetamide N-[(1S)-1-(2,5-dimethylphenyl)et…

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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	9.4	-15.04	1	4	0	51	337.419	5	↓ MOL2 SDF SMILES Flexibase

14573394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(6-methoxybenzofuran-3-yl)acetamide N-[(1R)-1-(2,5-dimethylphenyl)et…

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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	8.96	-13.63	1	4	0	51	337.419	5	↓ MOL2 SDF SMILES Flexibase

14573853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-methoxybenzofuran-3-yl)acetamide N-[(1S)-1-(2,4-difluorophenyl)et…

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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)	3.72	7.95	-16.77	1	4	0	51	345.345	5	↓ MOL2 SDF SMILES Flexibase

14573854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-methoxybenzofuran-3-yl)acetamide N-[(1R)-1-(2,4-difluorophenyl)et…

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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)	3.72	7.93	-16.76	1	4	0	51	345.345	5	↓ MOL2 SDF SMILES Flexibase

14574582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-methoxybenzofuran-3-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide 2-(6-methoxybenzofuran-3-yl)-N-[…

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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)	4.34	8.82	-16.07	1	4	0	51	377.362	6	↓ MOL2 SDF SMILES Flexibase

14574583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-methoxybenzofuran-3-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide 2-(6-methoxybenzofuran-3-yl)-N-[…

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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)	4.34	8.82	-16.14	1	4	0	51	377.362	6	↓ MOL2 SDF SMILES Flexibase

14575038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-(6-methylbenzofuran-3-yl)acetamide N-[(1R)-1-(3,4-difluorophenyl)et…

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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	9.29	-15.53	1	3	0	42	329.346	4	↓ MOL2 SDF SMILES Flexibase

14575039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(6-methylbenzofuran-3-yl)acetamide N-[(1S)-1-(3,4-difluorophenyl)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)	4.11	9.29	-15.62	1	3	0	42	329.346	4	↓ MOL2 SDF SMILES Flexibase

14575040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(6-methoxybenzofuran-3-yl)acetamide N-[(1S)-1-(3,4-difluorophenyl)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)	3.72	7.92	-16.97	1	4	0	51	345.345	5	↓ MOL2 SDF SMILES Flexibase

14575041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-(6-methoxybenzofuran-3-yl)acetamide N-[(1R)-1-(3,4-difluorophenyl)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)	3.72	7.92	-17.03	1	4	0	51	345.345	5	↓ MOL2 SDF SMILES Flexibase

14575148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-(5,6-dimethylbenzofuran-3-yl)acetamide N-[(1R)-1-(3,4-difluorophenyl)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)	4.49	9.83	-13.88	1	3	0	42	343.373	4	↓ MOL2 SDF SMILES Flexibase

14575149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(5,6-dimethylbenzofuran-3-yl)acetamide N-[(1S)-1-(3,4-difluorophenyl)et…

Find On: PubMed — Wikipedia — Google

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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)	4.49	9.82	-13.9	1	3	0	42	343.373	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2933
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 = 2933 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2933&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": "2933"        

    });
</script>

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