ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

23041076

Analogs

25779297
25916076

Draw Identity 99% 90% 80% 70%

Popular Name: (3-ethoxy-4-propoxy-phenyl)-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methanone (3-ethoxy-4-propoxy-phenyl)-[4-(…

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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)	3.32	9.68	-20.32	0	7	0	76	460.596	8	↓ MOL2 SDF SMILES Flexibase

23041081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chloro-5-ethoxy-4-propoxy-phenyl)-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methanone (3-chloro-5-ethoxy-4-propoxy-phe…

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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)	4.13	9.94	-14.9	0	7	0	76	495.041	8	↓ MOL2 SDF SMILES Flexibase

23041083

Analogs

25779240
25779725

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methoxyphenyl)-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methanone (2-methoxyphenyl)-[4-(p-tolylsul…

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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)	2.98	6.57	-19.4	0	6	0	67	388.489	4	↓ MOL2 SDF SMILES Flexibase

23041085

Analogs

21710353

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chlorophenyl)-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methanone (3-chlorophenyl)-[4-(p-tolylsulf…

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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)	3.08	8.34	-17.33	0	5	0	58	392.908	3	↓ MOL2 SDF SMILES Flexibase

23041086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone [4-(p-tolylsulfonyl)-1,4-diazepa…

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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)	3.30	8.79	-18.85	0	5	0	58	426.46	4	↓ MOL2 SDF SMILES Flexibase

23041091

Analogs

25916076
21710360

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methoxyphenyl)-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methanone (3-methoxyphenyl)-[4-(p-tolylsul…

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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)	2.46	7.1	-20.52	0	6	0	67	388.489	4	↓ MOL2 SDF SMILES Flexibase

23041093

Analogs

21710362

Draw Identity 99% 90% 80% 70%

Popular Name: (3-fluorophenyl)-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methanone (3-fluorophenyl)-[4-(p-tolylsulf…

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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)	2.56	7.89	-17.8	0	5	0	58	376.453	3	↓ MOL2 SDF SMILES Flexibase

23041094

Analogs

25779715
21710365

Draw Identity 99% 90% 80% 70%

Popular Name: (2,4-difluorophenyl)-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methanone (2,4-difluorophenyl)-[4-(p-tolyl…

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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)	2.68	7.13	-17.36	0	5	0	58	394.443	3	↓ MOL2 SDF SMILES Flexibase

23041097

Analogs

25779240
25916076

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dimethoxyphenyl)-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methanone (3,4-dimethoxyphenyl)-[4-(p-toly…

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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)	2.07	7.04	-20.93	0	7	0	76	418.515	5	↓ MOL2 SDF SMILES Flexibase

23041121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromo-2,5-dimethoxy-phenyl)-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methanone (3-bromo-2,5-dimethoxy-phenyl)-[…

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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)	3.75	7.28	-18.46	0	7	0	76	497.411	5	↓ MOL2 SDF SMILES Flexibase

58310006

Analogs

25779216
25779240

Draw Identity 99% 90% 80% 70%

Popular Name: (2-hydroxy-4-methyl-phenyl)-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methanone (2-hydroxy-4-methyl-phenyl)-[4-(…

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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)	3.34	5.65	-18.01	1	6	0	78	388.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	6.42	-67.07	0	6	-1	81	387.481	3	↓ MOL2 SDF SMILES Flexibase

58310122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone [4-(4-fluorophenyl)sulfonyl-1,4-…

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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)	2.69	6.21	-17.56	0	6	0	67	392.452	4	↓ MOL2 SDF SMILES Flexibase

55645236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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)	2.65	7.62	-16.47	0	5	0	58	378.881	3	↓ MOL2 SDF SMILES Flexibase

55645266

Analogs

55645344

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-(2,3-dimethylphenyl)methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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	7.77	-15.26	0	5	0	58	372.49	3	↓ MOL2 SDF SMILES Flexibase

55645307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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)	2.41	6.86	-15.46	0	6	0	67	388.489	5	↓ MOL2 SDF SMILES Flexibase

55645311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-(2-ethoxyphenyl)methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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)	2.91	7.07	-18.86	0	6	0	67	388.489	5	↓ MOL2 SDF SMILES Flexibase

55645341

Analogs

25460961

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-[3-(dimethylamino)phenyl]methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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)	2.05	7.04	-16.67	0	6	0	61	387.505	4	↓ MOL2 SDF SMILES Flexibase

55645346

Analogs

32771382

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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)	2.80	7.93	-15.99	0	5	0	58	372.49	3	↓ MOL2 SDF SMILES Flexibase

55645359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-(2,4-dimethylphenyl)methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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)	2.80	7.87	-15.23	0	5	0	58	372.49	3	↓ MOL2 SDF SMILES Flexibase

55645367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-(4-ethylphenyl)methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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)	2.89	8.07	-15.52	0	5	0	58	372.49	4	↓ MOL2 SDF SMILES Flexibase

55645373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-(2-chloro-4-fluoro-phenyl)methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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)	2.74	7.62	-16.28	0	5	0	58	396.871	3	↓ MOL2 SDF SMILES Flexibase

55645794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-(5-chloro-2-fluoro-phenyl)methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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)	2.74	7.66	-18.84	0	5	0	58	396.871	3	↓ MOL2 SDF SMILES Flexibase

55645868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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)	2.80	7.85	-15.95	0	5	0	58	372.49	3	↓ MOL2 SDF SMILES Flexibase

55645877

Analogs

11000609

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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)	1.91	7.8	-20.02	0	8	0	104	389.433	4	↓ MOL2 SDF SMILES Flexibase

55646030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-(3-ethoxyphenyl)methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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)	2.38	6.85	-18.24	0	6	0	67	388.489	5	↓ MOL2 SDF SMILES Flexibase

55646079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone [4-(benzenesulfonyl)-1,4-diazepa…

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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)	2.63	7.62	-17.16	0	5	0	58	378.881	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 136586
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 = 136586 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=136586&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": "136586"        

    });
</script>

ZINC 12

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