ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dil dil

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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)	0.56	0.13	-8.82	2	8	0	109	256.262	4	↓ MOL2 SDF SMILES Flexibase

5562727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9-oxido-8-oxa-3,5,7-triaza-9-azoniabicyclo[4.3.0]nona-2,4,6,9-tetraen-2-yl)amino (9-oxido-8-oxa-3,5,7-triaza-9-az…

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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)	0.28	2.9	-12.45	1	9	0	115	211.137	3	↓ MOL2 SDF SMILES Flexibase

11816988

Analogs

11816989

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[5-methyl-1-(o-tolyl)pyrazol-4-yl]ethyl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-[(1R)-1-[5-methyl-1-(o-tolyl)p…

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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)	3.47	2.42	-19.37	1	8	0	98	377.404	4	↓ MOL2 SDF SMILES Flexibase

11816989

Analogs

11816988

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[5-methyl-1-(o-tolyl)pyrazol-4-yl]ethyl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-[(1S)-1-[5-methyl-1-(o-tolyl)p…

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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)	3.47	2.45	-19.35	1	8	0	98	377.404	4	↓ MOL2 SDF SMILES Flexibase

19864874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(diphenyl-$l^{4}-sulfanylidene)amino]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium 4-[(diphenyl-$l^{4}-sulfanyliden…

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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)	5.82	14.42	-20.39	0	5	0	64	361.426	4	↓ MOL2 SDF SMILES Flexibase

11821073

Analogs

11821074

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[(4-isopropylphenyl)amino]-1-piperidyl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone [(3R)-3-[(4-isopropylphenyl)amin…

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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	0.62	-17.49	1	7	0	84	380.448	4	↓ MOL2 SDF SMILES Flexibase

11821074

Analogs

11821073

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(4-isopropylphenyl)amino]-1-piperidyl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone [(3S)-3-[(4-isopropylphenyl)amin…

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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	0.66	-15.64	1	7	0	84	380.448	4	↓ MOL2 SDF SMILES Flexibase

11839136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(4-ethyl-2H-pyrazol-3-yl)-1-piperidyl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone [4-(4-ethyl-2H-pyrazol-3-yl)-1-p…

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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)	2.26	-0.1	-19.54	1	8	0	100	341.371	3	↓ MOL2 SDF SMILES Flexibase

11983314

Analogs

11983319

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1S)-1-[1-(1-oxido2,1,3-benzoxadiazol-1-ium-5-carbonyl)-4-piperidyl]-2-phenyl-ethyl]thio N-methyl-N-[(1S)-1-[1-(1-oxido2,…

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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)	4.33	2.67	-24.94	0	8	0	92	490.585	6	↓ MOL2 SDF SMILES Flexibase

11983319

Analogs

11983314

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1R)-1-[1-(1-oxido2,1,3-benzoxadiazol-1-ium-5-carbonyl)-4-piperidyl]-2-phenyl-ethyl]thio N-methyl-N-[(1R)-1-[1-(1-oxido2,…

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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)	4.33	2.44	-21.67	0	8	0	92	490.585	6	↓ MOL2 SDF SMILES Flexibase

12004090

Analogs

12004098

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-c N-[(4S)-1-(3,5-dimethylphenyl)-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)	3.43	1.56	-22.33	1	8	0	98	403.442	3	↓ MOL2 SDF SMILES Flexibase

12004098

Analogs

12004090

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-c N-[(4R)-1-(3,5-dimethylphenyl)-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)	3.43	1.57	-22.45	1	8	0	98	403.442	3	↓ MOL2 SDF SMILES Flexibase

12034481

Analogs

12034482

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2R)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1-oxido-2,1,3-benzoxadiazo N-[2-[(2R)-8-methoxy-2-methyl-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)	2.72	0.04	-69.26	2	9	1	103	399.427	5	↓ MOL2 SDF SMILES Flexibase

12034482

Analogs

12034481

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1-oxido-2,1,3-benzoxadiazo N-[2-[(2S)-8-methoxy-2-methyl-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)	2.72	0.05	-69.18	2	9	1	103	399.427	5	↓ MOL2 SDF SMILES Flexibase

36533062

Analogs

5224490

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]aniline N-[(3-oxido-2,1,3-benzoxadiazol-…

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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	7.39	-16.51	1	6	0	76	254.249	3	↓ MOL2 SDF SMILES Flexibase

36533730

Analogs

162841

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]thiourea 1-(4-fluorophenyl)-3-[(3-oxido-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)	3.38	8.58	-22.96	2	7	0	88	331.332	5	↓ MOL2 SDF SMILES Flexibase

13424682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-2-oxido-1,2,5-oxadiazol-2-ium- 4-amino-N-[1-[5-methyl-1-(4-nitr…

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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)	0.89	5.37	-17.56	3	14	0	196	387.316	5	↓ MOL2 SDF SMILES Flexibase

58547934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile 4-(benzenesulfonyl)-2-oxido-1,2,…

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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)	1.48	2.73	-9.69	0	7	0	109	251.223	2	↓ MOL2 SDF SMILES Flexibase

58568341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(benzenesulfonyl)-4-decoxy-2-oxido-1,2,5-oxadiazol-2-ium 3-(benzenesulfonyl)-4-decoxy-2-o…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	3310	0.30	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MRP1_HUMAN	P33527	Multidrug Resistance-associated Protein 1, Human	8000	0.27	Binding ≤ 10μM
MDR1_HUMAN	P08183	P-glycoprotein 1, Human	3310	0.30	Binding ≤ 10μM

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)	6.13	8.47	-10.92	0	7	0	95	382.482	12	↓ MOL2 SDF SMILES Flexibase

58569065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide 4-(benzenesulfonyl)-2-oxido-1,2,…

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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)	0.54	0.56	-9.36	2	8	0	129	269.238	3	↓ MOL2 SDF SMILES Flexibase

58569258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-sulfonamide 2-oxido-4-phenyl-1,2,5-oxadiazol…

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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)	1.01	1.39	-40.23	1	7	-1	109	240.22	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	0.91	-15.44	2	7	0	112	241.228	2	↓ MOL2 SDF SMILES Flexibase

58569260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(benzenesulfonyl)-4-octoxy-2-oxido-1,2,5-oxadiazol-2-ium 3-(benzenesulfonyl)-4-octoxy-2-o…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	4600	0.31	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8700	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MRP1_HUMAN	P33527	Multidrug Resistance-associated Protein 1, Human	8700	0.30	Binding ≤ 10μM
MDR1_HUMAN	P08183	P-glycoprotein 1, Human	4600	0.31	Binding ≤ 10μM

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)	5.12	6.91	-10.98	0	7	0	95	354.428	10	↓ MOL2 SDF SMILES Flexibase

58569332

Analogs

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Popular Name: 3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium 3-(benzenesulfonyl)-4-hexoxy-2-o…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	3350	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MDR1_HUMAN	P08183	P-glycoprotein 1, Human	3350	0.35	Binding ≤ 10μM

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	5.35	-11.04	0	7	0	95	326.374	8	↓ MOL2 SDF SMILES Flexibase

3940879

Analogs

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Popular Name: N-butyl-7-oxido-8-oxa-9-aza-7-azoniabicyclo[4.3.0]nona-2,4,6,9-tetraene-4-carboxamide N-butyl-7-oxido-8-oxa-9-aza-7-az…

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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	0.6	-20.42	1	6	0	80	235.243	4	↓ MOL2 SDF SMILES Flexibase

3940880

Analogs

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Popular Name: N-hexyl-7-oxido-8-oxa-9-aza-7-azoniabicyclo[4.3.0]nona-2,4,6,9-tetraene-4-carboxamide N-hexyl-7-oxido-8-oxa-9-aza-7-az…

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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)	3.48	0.84	-20.5	1	6	0	80	263.297	6	↓ MOL2 SDF SMILES Flexibase

4889229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,5-Oxadiazole-3-carboximidamide,4-amino-N-hydroxy-,2-oxide 1,2,5-Oxadiazole-3-carboximidami…

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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)	-1.49	-2.54	-14.88	5	8	0	136	159.105	1	↓ MOL2 SDF SMILES Flexibase

64532239

Analogs

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Popular Name: (E)-3-(1,3-benzodioxol-5-yl)-1-[2,4-dihydroxy-6-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methox (E)-3-(1,3-benzodioxol-5-yl)-1-[…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102306-6-O	Aorta (cluster #6 Of 6), Other	Other	8900	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102306	Z102306	Aorta	8900	0.24	Functional ≤ 10μM

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)	3.60	3.6	-29.32	2	10	0	137	412.354	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	4.37	-56.09	1	10	-1	140	411.346	6	↓ MOL2 SDF SMILES Flexibase

66058870

Analogs

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Popular Name: 4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)vinyl]benzoic 4-[(Z)-2-(3-oxido-2,1,3-benzoxad…

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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)	4.30	9.07	-85.59	0	6	-1	92	281.247	3	↓ MOL2 SDF SMILES Flexibase

66058871

Analogs

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Popular Name: methyl 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)	1.81	2.74	-19.99	1	8	0	102	236.187	3	↓ MOL2 SDF SMILES Flexibase

66058872

Analogs

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Popular Name: 1-(2-methoxyethyl)-3-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]urea 1-(2-methoxyethyl)-3-[(E)-(3-oxi…

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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)	1.60	2.12	-22.14	2	9	0	114	279.256	5	↓ MOL2 SDF SMILES Flexibase

66058873

Analogs

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Popular Name: 2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylsulfanyl]ethanol 2-[(3-oxido-2,1,3-benzoxadiazol-…

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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)	1.70	3.45	-19.12	1	5	0	72	226.257	4	↓ MOL2 SDF SMILES Flexibase

66074146

Analogs

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Popular Name: [3-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl [3-[(2-oxido-4-phenyl-1,2,5-oxad…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	220	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR_HUMAN	P15121	Aldose Reductase, Human	220	0.21	Binding ≤ 1μM
ALDR_HUMAN	P15121	Aldose Reductase, Human	220	0.21	Binding ≤ 10μM

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)	6.89	15.83	-27.58	1	11	0	147	592.56	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.89	16.81	-66.39	0	11	-1	150	591.552	11	↓ MOL2 SDF SMILES Flexibase

40662929

Analogs

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Popular Name: 1-[(2S,4S,5S)-5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxymethyl]-4-hydroxy-tetrah 1-[(2S,4S,5S)-5-[[4-(benzenesulf…

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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)	0.55	-0.76	-20.81	2	13	0	179	466.428	6	↓ MOL2 SDF SMILES Flexibase

40662931

Analogs

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Popular Name: 1-[(2R,4S,5S)-5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxymethyl]-4-hydroxy-tetrah 1-[(2R,4S,5S)-5-[[4-(benzenesulf…

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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)	0.55	0.1	-25.41	2	13	0	179	466.428	6	↓ MOL2 SDF SMILES Flexibase

40662933

Analogs

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Popular Name: 1-[(2S,4R,5S)-5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxymethyl]-4-hydroxy-tetrah 1-[(2S,4R,5S)-5-[[4-(benzenesulf…

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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)	0.55	-1	-20.12	2	13	0	179	466.428	6	↓ MOL2 SDF SMILES Flexibase

40662935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,4R,5S)-5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxymethyl]-4-hydroxy-tetrah 1-[(2R,4R,5S)-5-[[4-(benzenesulf…

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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)	0.55	-0.1	-28.98	2	13	0	179	466.428	6	↓ MOL2 SDF SMILES Flexibase

40972262

Analogs

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Popular Name: N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine N-tert-butyl-1-(2-oxido-4-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)	1.72	7.26	-32.12	0	6	0	80	261.281	3	↓ MOL2 SDF SMILES Flexibase

40972264

Analogs

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Popular Name: N-tert-butyl-1-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methanimine N-tert-butyl-1-(3-oxido-2,1,3-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)	1.29	5.82	-19.79	0	6	0	80	235.243	2	↓ MOL2 SDF SMILES Flexibase

67472748

Analogs

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Popular Name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-[2-(5-amino-1,3,4-thiadiazol-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)	0.76	2.48	-26.9	3	9	0	132	306.307	4	↓ MOL2 SDF SMILES Flexibase

67472793

Analogs

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Popular Name: N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-[[2-(2-methylimidazol-1-yl)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)	2.01	8.21	-21.62	1	8	0	98	349.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	8.68	-49.89	2	8	1	100	350.358	4	↓ MOL2 SDF SMILES Flexibase

67515201

Analogs

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Popular Name: N-[2-[(4-methyl-2-pyridyl)amino]ethyl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-[2-[(4-methyl-2-pyridyl)amino]…

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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)	2.01	5.33	-54.03	3	8	1	107	314.325	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.86	-23.14	2	8	0	106	313.317	5	↓ MOL2 SDF SMILES Flexibase

67725822

Analogs

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Popular Name: [3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone [3-(2-methoxyphenoxy)azetidin-1-…

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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)	1.94	6.73	-18.91	0	8	0	90	341.323	4	↓ MOL2 SDF SMILES Flexibase

67739587

Analogs

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Popular Name: 5-methyl-9-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)-2,5,9-triazaspiro[5.5]undecan-1-one 5-methyl-9-(1-oxido-2,1,3-benzox…

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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)	0.26	4.26	-62.99	2	9	1	105	346.367	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	2.09	-18.39	1	9	0	104	345.359	1	↓ MOL2 SDF SMILES Flexibase

67739933

Analogs

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Popular Name: N-allyl-N-isopropyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-allyl-N-isopropyl-1-oxido-2,1,…

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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)	2.12	6.59	-16.46	0	6	0	72	261.281	4	↓ MOL2 SDF SMILES Flexibase

38582961

Analogs

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Popular Name: 4-(dimethylaminomethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile 4-(dimethylaminomethyl)-2-oxido-…

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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)	0.39	1.7	-9.77	0	6	0	79	168.156	2	↓ MOL2 SDF SMILES Flexibase

67934571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-oxido-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-methyl-1-oxido-N-[(4-propyl-1,…

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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)	0.70	8.57	-21.64	0	9	0	103	316.321	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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