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ZINC Item

Suppliers, Protomers, & Similar Substances

9134727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chloro-5-nitro-8-oxa-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-4-yl)amino]-2-methyl-propan-2 1-[(2-chloro-5-nitro-8-oxa-7,9-d…

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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	-1.28	-12.2	2	8	0	117	286.675	4	↓ MOL2 SDF SMILES Flexibase

9134949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-5-(8-oxa-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylaminomethylene)hexahydropyrimid 1-isopropyl-5-(8-oxa-7,9-diazabi…

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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	2.83	-17.24	2	9	0	123	315.289	3	↓ MOL2 SDF SMILES Flexibase

40234594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4-ethyl-N4-(m-tolyl)-2,1,3-benzoxadiazole-4,7-diamine N4-ethyl-N4-(m-tolyl)-2,1,3-benz…

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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)	3.89	6.16	-9.88	2	5	0	68	268.32	3	↓ MOL2 SDF SMILES Flexibase

62031559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4-(3-methoxypropyl)-N4-methyl-2,1,3-benzoxadiazole-4,7-diamine N4-(3-methoxypropyl)-N4-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)	1.64	2.24	-12.01	2	6	0	77	236.275	5	↓ MOL2 SDF SMILES Flexibase

44995716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methylisoxazol-5-yl)methyl]-7-nitro-2,1,3-benzoxadiazol-4-amine N-[(3-methylisoxazol-5-yl)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)	1.96	3.91	-23.87	1	9	0	123	275.224	4	↓ MOL2 SDF SMILES Flexibase

35133815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]acetamide N-ethyl-2-[(7-nitro-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)	1.60	1.63	-25.37	2	9	0	126	265.229	5	↓ MOL2 SDF SMILES Flexibase

35133845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-N-propyl-acetamide 2-[(7-nitro-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)	2.11	2.4	-25.5	2	9	0	126	279.256	6	↓ MOL2 SDF SMILES Flexibase

35636399

Analogs

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Popular Name: trideuteriomethyl trideuteriomethyl

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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)	1.74	5.12	-13.32	0	6	0	82	246.222	4	↓ MOL2 SDF SMILES Flexibase

52815344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N7-(2-aminoethyl)-2,1,3-benzoxadiazole-4,7-diamine N7-(2-aminoethyl)-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)	-0.05	-2.33	-54.89	6	6	1	105	194.218	3	↓ MOL2 SDF SMILES Flexibase

52855669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-cyclopropylpyrazol-1-yl)-2,1,3-benzoxadiazol-4-amine 7-(3-cyclopropylpyrazol-1-yl)-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)	1.81	4.04	-17.93	2	6	0	83	241.254	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	4.21	-31.18	3	6	1	84	242.262	2	↓ MOL2 SDF SMILES Flexibase

52855822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine 4-(3-methylpyrazol-1-yl)-2,1,3-b…

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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)	1.44	2.54	-17.56	2	6	0	83	215.216	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	2.68	-33.04	3	6	1	84	216.224	1	↓ MOL2 SDF SMILES Flexibase

71523760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-(2,1,3-benzoxadiazol-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-carbonitrile 2-amino-4-(2,1,3-benzoxadiazol-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)	2.58	6.26	-19.78	2	8	0	119	345.366	2	↓ MOL2 SDF SMILES Flexibase

52884118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-isopropylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine 4-(3-isopropylpyrazol-1-yl)-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)	2.50	3.81	-17.42	2	6	0	83	243.27	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	3.94	-31.49	3	6	1	84	244.278	2	↓ MOL2 SDF SMILES Flexibase

71551853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(2,1,3-benzoxadiazol-7-yl)imidazol-1-yl]benzenesulfonamide 4-[2-(2,1,3-benzoxadiazol-7-yl)i…

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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)	1.99	2.94	-24.45	2	8	0	117	341.352	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	3.42	-47.51	3	8	1	118	342.36	3	↓ MOL2 SDF SMILES Flexibase

52923568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4-allyl-2,1,3-benzoxadiazole-4,7-diamine N4-allyl-2,1,3-benzoxadiazole-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)	1.79	0.86	-6.83	3	5	0	77	190.206	3	↓ MOL2 SDF SMILES Flexibase

52925217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-amino-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethanol 2-[2-[(4-amino-2,1,3-benzoxadiaz…

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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)	0.40	-2.76	-10.75	4	7	0	106	238.247	6	↓ MOL2 SDF SMILES Flexibase

53331346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-propylphenoxy)-2,1,3-benzoxadiazol-7-amine 4-(4-propylphenoxy)-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)	4.34	5.74	-8.77	2	5	0	74	269.304	4	↓ MOL2 SDF SMILES Flexibase

11814180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine N-(2,1,3-benzoxadiazol-5-ylmethy…

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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)	4.21	-0.71	-59.29	3	5	1	71	333.415	4	↓ MOL2 SDF SMILES Flexibase

11814774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(3-phenylpropyl)-4-piperidyl]methanol [1-(2,1,3-benzoxadiazol-5-ylmeth…

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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	0.62	-53.35	2	5	1	64	366.485	7	↓ MOL2 SDF SMILES Flexibase

11815483

Analogs

55036533

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanamine N-(2,1,3-benzoxadiazol-5-ylmethy…

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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)	4.84	1.55	-68.63	2	7	1	83	446.918	7	↓ MOL2 SDF SMILES Flexibase

11816315

Analogs

11816316

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-(cyclopropylmethyl)-3,7-diazaspiro[4.5]decan-6-one (5R)-3-(2,1,3-benzoxadiazol-5-yl…

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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)	2.51	1.18	-56.27	1	6	1	64	341.435	4	↓ MOL2 SDF SMILES Flexibase

11816316

Analogs

11816315

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-(cyclopropylmethyl)-3,7-diazaspiro[4.5]decan-6-one (5S)-3-(2,1,3-benzoxadiazol-5-yl…

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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)	2.51	1.25	-51.29	1	6	1	64	341.435	4	↓ MOL2 SDF SMILES Flexibase

11816928

Analogs

11816929
67649499
67649500

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]-3-hydroxy-1-(m-tolylmethyl)piperidin-2-one (3R)-3-[(2,1,3-benzoxadiazol-5-y…

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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)	2.44	-1.99	-57.67	3	7	1	96	381.456	6	↓ MOL2 SDF SMILES Flexibase

11816929

Analogs

67649499
67649500
11816928

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]-3-hydroxy-1-(m-tolylmethyl)piperidin-2-one (3S)-3-[(2,1,3-benzoxadiazol-5-y…

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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)	2.44	-2	-57.93	3	7	1	96	381.456	6	↓ MOL2 SDF SMILES Flexibase

11817592

Analogs

11817593

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-phenethyl-3-piperidyl]methanol [(3S)-1-(2,1,3-benzoxadiazol-4-y…

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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)	3.82	0.53	-48.72	2	5	1	64	352.458	6	↓ MOL2 SDF SMILES Flexibase

11817593

Analogs

11817592

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-phenethyl-3-piperidyl]methanol [(3R)-1-(2,1,3-benzoxadiazol-4-y…

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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)	3.82	0.66	-46.15	2	5	1	64	352.458	6	↓ MOL2 SDF SMILES Flexibase

11817973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-[5-(m-tolylmethyl)-1,3,4-oxadiazol-2-yl]propanamide N-(2,1,3-benzoxadiazol-5-ylmethy…

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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)	2.52	0.05	-17.69	0	8	0	98	391.431	7	↓ MOL2 SDF SMILES Flexibase

11821169

Analogs

11821170
55358626
55358627

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-pyridyl)-4,5,6,7-tetrahydroindazol-4-amine (4R)-N-(2,1,3-benzoxadiazol-5-yl…

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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)	2.11	0.48	-61.98	2	7	1	86	347.402	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	0.68	-109.06	3	7	2	87	348.41	4	↓ MOL2 SDF SMILES Flexibase

11821170

Analogs

55358626
55358627
11821169

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-pyridyl)-4,5,6,7-tetrahydroindazol-4-amine (4S)-N-(2,1,3-benzoxadiazol-5-yl…

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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)	2.11	0.62	-60.51	2	7	1	86	347.402	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	0.76	-108.61	3	7	2	87	348.41	4	↓ MOL2 SDF SMILES Flexibase

11821785

Analogs

55369286

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)-4-piperidyl]-N-(4-pyridylmethyl)methanamine N-(2,1,3-benzoxadiazol-5-ylmethy…

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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)	2.58	2.17	-115.98	2	7	2	70	397.523	9	↓ MOL2 SDF SMILES Flexibase

11839910

Analogs

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Popular Name: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidyl]-1-(4-ethylpiperazin-1-yl)propan-1-one 3-[1-(2,1,3-benzoxadiazol-5-ylme…

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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)	2.79	10.55	-116.19	2	7	2	68	387.528	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	6.09	-16.37	0	7	0	66	385.512	6	↓ MOL2 SDF SMILES Flexibase

11841251

Analogs

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Popular Name: (3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxo-piperidine-3-carb (3S)-N-(2,1,3-benzoxadiazol-5-yl…

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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)	2.53	8.27	-23.28	0	8	0	89	408.458	6	↓ MOL2 SDF SMILES Flexibase

11841253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxo-piperidine-3-carb (3R)-N-(2,1,3-benzoxadiazol-5-yl…

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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)	2.53	8.41	-23.09	0	8	0	89	408.458	6	↓ MOL2 SDF SMILES Flexibase

11841652

Analogs

11841653

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]-3-hydroxy-1-methyl-piperidin-2-one (3R)-3-[(2,1,3-benzoxadiazol-5-y…

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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)	0.61	-2.39	-50.78	3	7	1	96	291.331	4	↓ MOL2 SDF SMILES Flexibase

11841653

Analogs

11841652

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]-3-hydroxy-1-methyl-piperidin-2-one (3S)-3-[(2,1,3-benzoxadiazol-5-y…

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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)	0.61	-2.75	-58.88	3	7	1	96	291.331	4	↓ MOL2 SDF SMILES Flexibase

19999392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)piperazino]-1-ethanol 2-[4-(7-chloro-4-nitro-2,1,3-ben…

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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)	1.73	0.8	-10.4	1	9	0	111	327.728	4	↓ MOL2 SDF SMILES Flexibase

11843218

Analogs

11843219

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-(4-fluorophenyl)piperidin-3-amine (3R)-1-(2,1,3-benzoxadiazol-5-yl…

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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)	4.38	1.15	-59.12	2	5	1	55	327.383	4	↓ MOL2 SDF SMILES Flexibase

11843219

Analogs

11843218

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-(4-fluorophenyl)piperidin-3-amine (3S)-1-(2,1,3-benzoxadiazol-5-yl…

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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)	4.38	1.15	-59.14	2	5	1	55	327.383	4	↓ MOL2 SDF SMILES Flexibase

11843636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidyl]pyrazol-3-yl]-2-methoxy-benzamide N-[2-[1-(2,1,3-benzoxadiazol-5-y…

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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)	3.71	10.72	-78.87	2	9	1	100	433.492	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	8.46	-23.08	1	9	0	98	432.484	6	↓ MOL2 SDF SMILES Flexibase

11843850

Analogs

11843851

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(2,1,3-benzoxadiazol-7-ylmethyl)-N-[4-(3-pyridyloxy)phenyl]piperidine-2-carboxamide (2R)-1-(2,1,3-benzoxadiazol-7-yl…

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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)	4.04	0.78	-51.27	2	8	1	95	430.488	6	↓ MOL2 SDF SMILES Flexibase

11843851

Analogs

11843850

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2,1,3-benzoxadiazol-7-ylmethyl)-N-[4-(3-pyridyloxy)phenyl]piperidine-2-carboxamide (2S)-1-(2,1,3-benzoxadiazol-7-yl…

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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)	4.04	0.93	-40.28	2	8	1	95	430.488	6	↓ MOL2 SDF SMILES Flexibase

36131405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)-methyl-amino]-N-cyclopropyl-acetamide 2-[(7-amino-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)	1.36	2.21	-18.82	3	7	0	97	261.285	4	↓ MOL2 SDF SMILES Flexibase

36131491

Analogs

36198208
42370326

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)-ethyl-amino]-N-methyl-acetamide 2-[(7-amino-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)	1.37	1.43	-18.95	3	7	0	97	249.274	4	↓ MOL2 SDF SMILES Flexibase

36131560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4-methyl-N4-(o-tolylmethyl)-2,1,3-benzoxadiazole-4,7-diamine N4-methyl-N4-(o-tolylmethyl)-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)	3.19	6.16	-8.33	2	5	0	68	268.32	3	↓ MOL2 SDF SMILES Flexibase

36131624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4-[(2-fluorophenyl)methyl]-N4-methyl-2,1,3-benzoxadiazole-4,7-diamine N4-[(2-fluorophenyl)methyl]-N4-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)	2.90	5.19	-11.98	2	5	0	68	272.283	3	↓ MOL2 SDF SMILES Flexibase

36131681

Analogs

53148686

Draw Identity 99% 90% 80% 70%

Popular Name: N4-[(4-fluorophenyl)methyl]-N4-methyl-2,1,3-benzoxadiazole-4,7-diamine N4-[(4-fluorophenyl)methyl]-N4-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)	2.95	5.5	-11.75	2	5	0	68	272.283	3	↓ MOL2 SDF SMILES Flexibase

36131913

Analogs

43424587
43424588
43424758
43424759

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R,5R)-5-ethyl-2-methyl-morpholin-4-yl]-2,1,3-benzoxadiazol-7-amine 4-[(2R,5R)-5-ethyl-2-methyl-morp…

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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	3.18	-9.2	2	6	0	77	262.313	2	↓ MOL2 SDF SMILES Flexibase

36131914

Analogs

43424587
43424588
43424758
43424759

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R,5S)-5-ethyl-2-methyl-morpholin-4-yl]-2,1,3-benzoxadiazol-7-amine 4-[(2R,5S)-5-ethyl-2-methyl-morp…

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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	2.73	-9.84	2	6	0	77	262.313	2	↓ MOL2 SDF SMILES Flexibase

36131915

Analogs

43424587
43424588
43424758
43424759

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S,5R)-5-ethyl-2-methyl-morpholin-4-yl]-2,1,3-benzoxadiazol-7-amine 4-[(2S,5R)-5-ethyl-2-methyl-morp…

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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	2.71	-10.87	2	6	0	77	262.313	2	↓ MOL2 SDF SMILES Flexibase

36131917

Analogs

43424587
43424588
43424758
43424759

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S,5S)-5-ethyl-2-methyl-morpholin-4-yl]-2,1,3-benzoxadiazol-7-amine 4-[(2S,5S)-5-ethyl-2-methyl-morp…

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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	3.18	-9.15	2	6	0	77	262.313	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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