ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20888998

Analogs

32975329

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-methyl-propyl]-3,4,5-trimethoxy-benzamide N-[(1S)-1-(1,3-benzodioxol-5-ylm…

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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)	2.27	5.21	-15.2	2	9	0	104	444.484	9	↓ MOL2 SDF SMILES Flexibase

36537147

Analogs

36537148
36591302
36591303

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]benz N-[2-[[(1R)-1-(1,3-benzodioxol-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)	2.25	6.04	-13.17	2	8	0	97	425.485	7	↓ MOL2 SDF SMILES Flexibase

36537148

Analogs

36591302
36591303
36537147

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]benz N-[2-[[(1S)-1-(1,3-benzodioxol-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)	2.25	5.9	-14.24	2	8	0	97	425.485	7	↓ MOL2 SDF SMILES Flexibase

36537151

Analogs

36537152
36591306
36591307

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-methyl-amino]-2-o N-[2-[[(1R)-1-(1,3-benzodioxol-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)	3.84	9	-12.42	2	8	0	97	481.593	9	↓ MOL2 SDF SMILES Flexibase

36537152

Analogs

36591306
36591307
36537151

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-methyl-amino]-2-o N-[2-[[(1S)-1-(1,3-benzodioxol-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)	3.84	9.1	-13.48	2	8	0	97	481.593	9	↓ MOL2 SDF SMILES Flexibase

36537153

Analogs

36537154
36591308
36591309

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]benzamide N-[2-[[(1R)-1-(1,3-benzodioxol-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)	2.50	6.29	-13.59	2	8	0	97	425.485	9	↓ MOL2 SDF SMILES Flexibase

36537154

Analogs

36591308
36591309
36537153

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]benzamide N-[2-[[(1S)-1-(1,3-benzodioxol-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)	2.50	6.14	-14.79	2	8	0	97	425.485	9	↓ MOL2 SDF SMILES Flexibase

22665863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(1,3-benzodioxol-5-ylmethyl-methyl-amino)-2-oxo-ethyl]benzamide N-[2-(1,3-benzodioxol-5-ylmethyl…

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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)	1.77	5.85	-15.02	1	6	0	68	326.352	5	↓ MOL2 SDF SMILES Flexibase

22666451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(1,3-benzodioxol-5-ylmethyl-methyl-amino)-2-oxo-ethyl]-4-(trifluoromethyl)benzamide N-[2-(1,3-benzodioxol-5-ylmethyl…

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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)	2.67	6.87	-12.35	1	6	0	68	394.349	6	↓ MOL2 SDF SMILES Flexibase

22666547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(1,3-benzodioxol-5-ylmethyl-methyl-amino)-2-oxo-ethyl]-4-ethoxy-benzamide N-[2-(1,3-benzodioxol-5-ylmethyl…

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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)	2.20	6.17	-13.62	1	7	0	77	370.405	7	↓ MOL2 SDF SMILES Flexibase

22666636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(1,3-benzodioxol-5-ylmethyl-methyl-amino)-2-oxo-ethyl]-2-chloro-benzamide N-[2-(1,3-benzodioxol-5-ylmethyl…

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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)	2.40	6.36	-15.81	1	6	0	68	360.797	5	↓ MOL2 SDF SMILES Flexibase

14240726

Analogs

14240727
60389393
8007119

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-methyl-propyl]-2,6-difluoro-benzamide N-[(1R)-1-(1,3-benzodioxol-5-ylm…

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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	5.98	-13.84	2	6	0	77	390.386	6	↓ MOL2 SDF SMILES Flexibase

14240727

Analogs

60389393
14240726
8007119

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-methyl-propyl]-2,6-difluoro-benzamide N-[(1S)-1-(1,3-benzodioxol-5-ylm…

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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	5.95	-14.39	2	6	0	77	390.386	6	↓ MOL2 SDF SMILES Flexibase

14242090

Analogs

14242091

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethyl]-3-chloro-benzamide N-[2-[[(1R)-1-(1,3-benzodioxol-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)	3.24	5.15	-12.28	2	6	0	77	360.797	5	↓ MOL2 SDF SMILES Flexibase

14242091

Analogs

14242090

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethyl]-3-chloro-benzamide N-[2-[[(1S)-1-(1,3-benzodioxol-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)	3.24	5.13	-13.19	2	6	0	77	360.797	5	↓ MOL2 SDF SMILES Flexibase

69782544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]-2-methyl-propyl]-2-methyl-benzamide N-[(1S)-1-[1,3-benzodioxol-5-ylm…

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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)	3.66	9.22	-12.68	1	6	0	68	396.487	7	↓ MOL2 SDF SMILES Flexibase

69783404

Analogs

8181250

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-methyl-2-oxo-ethyl]-4-chloro-benzamide N-[(1S)-2-[1,3-benzodioxol-5-ylm…

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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)	2.78	6.94	-12.04	1	6	0	68	374.824	5	↓ MOL2 SDF SMILES Flexibase

69783610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-methyl-propyl]-2-methyl-benzamide N-[(1R)-1-[1,3-benzodioxol-5-ylm…

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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)	3.28	8.37	-10.13	1	6	0	68	382.46	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 75609
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 = 75609 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=75609&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": "75609"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results