ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

71498502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[2-(2,5-dimethoxyphenyl)-5-methyl-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one 8-[[2-(2,5-dimethoxyphenyl)-5-me…

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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	4.07	-53.72	2	8	1	87	388.444	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	1.8	-21.41	1	8	0	86	387.436	5	↓ MOL2 SDF SMILES Flexibase

71575119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-on 8-[[2-(pyrrolidine-1-carbonyl)im…

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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)	1.38	4.92	-17.68	1	8	0	79	383.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	7.14	-43.8	2	8	1	80	384.46	3	↓ MOL2 SDF SMILES Flexibase

19453317

Analogs

34473278

Draw Identity 99% 90% 80% 70%

Popular Name: 8-benzyl-2-(4-isopropylphenyl)-4-oxa-2,8-diazaspiro[4.5]decan-3-one 8-benzyl-2-(4-isopropylphenyl)-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)	5.15	13.1	-52.39	1	4	1	34	365.497	4	↓ MOL2 SDF SMILES Flexibase

36156109

Analogs

38523161
39109312
39109314
49805913
59683226

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one 8-methyl-1-oxa-3,8-diazaspiro[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)	0.30	1.45	-45.44	2	4	1	43	171.22	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	-0.93	-10.51	1	4	0	42	170.212	0	↓ MOL2 SDF SMILES Flexibase

12402173

Analogs

38197911
39210322

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-hydroxy-3-[2-[(4S)-4-hydroxy-4,7,7,9,9-pentamethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl] (4R)-4-hydroxy-3-[2-[(4S)-4-hydr…

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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)	3.10	2.73	-108.59	6	10	2	133	512.692	3	↓ MOL2 SDF SMILES Flexibase

14252182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-decyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (4R)-3-decyl-4-hydroxy-4-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)	4.21	6.44	-50.54	3	5	1	66	327.489	9	↓ MOL2 SDF SMILES Flexibase

14252186

Analogs

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Popular Name: (4R)-3-heptyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (4R)-3-heptyl-4-hydroxy-4-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)	2.69	4.09	-50.64	3	5	1	66	285.408	6	↓ MOL2 SDF SMILES Flexibase

3593371

Analogs

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Popular Name: 1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(3-(p-fluorobenzoyl)propyl)-3,4-dimethyl-, hydrochloride; 8-(3-(4-Fluorobenzoyl)propyl)-3,4-dimethyl-2-oxo-3,8-diaza-1-oxaspiro(4,5)decane HCl; LS-98916 1-Oxa-3,8-diazaspiro(4.5)decan-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)	2.73	2.3	-56.45	1	5	1	51	349.426	5	↓ MOL2 SDF SMILES Flexibase

4168404

Analogs

4168406
39211055
39211056

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(1-adamantyloxy)ethyl]-4-hydroxy-4,7,7,9,9-pentamethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one 3-[2-(1-adamantyloxy)ethyl]-4-hy…

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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)	4.62	-2.91	-45.36	3	6	1	75	421.602	4	↓ MOL2 SDF SMILES Flexibase

4168406

Analogs

39211055
39211056
4168404

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(1-adamantyloxy)ethyl]-4-hydroxy-4,7,7,9,9-pentamethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one 3-[2-(1-adamantyloxy)ethyl]-4-hy…

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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)	4.62	-3.11	-46	3	6	1	75	421.602	4	↓ MOL2 SDF SMILES Flexibase

65499030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one 8-[(3R)-2-methyl-3,4-dihydro-1H-…

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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)	1.03	3.26	-15.83	1	6	0	62	329.4	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	5.61	-45.15	2	6	1	63	330.408	1	↓ MOL2 SDF SMILES Flexibase

65499033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one 8-[(3S)-2-methyl-3,4-dihydro-1H-…

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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)	1.03	3.27	-15.45	1	6	0	62	329.4	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	5.6	-48.36	2	6	1	63	330.408	1	↓ MOL2 SDF SMILES Flexibase

65505453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one 8-(5,6-dimethylthieno[2,3-d]pyri…

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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)	2.08	5.72	-12.7	1	6	0	67	318.402	1	↓ MOL2 SDF SMILES Flexibase

65506832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(7-fluoro-2-methyl-quinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one 8-(7-fluoro-2-methyl-quinoline-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)	1.68	4.26	-15.84	1	6	0	72	343.358	1	↓ MOL2 SDF SMILES Flexibase

65528387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[4-[(3S)-3-hydroxy-1-piperidyl]pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one 8-[4-[(3S)-3-hydroxy-1-piperidyl…

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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)	0.91	4.18	-14.41	2	8	0	91	333.392	2	↓ MOL2 SDF SMILES Flexibase

65528388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[4-[(3R)-3-hydroxy-1-piperidyl]pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one 8-[4-[(3R)-3-hydroxy-1-piperidyl…

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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)	0.91	4.19	-14.38	2	8	0	91	333.392	2	↓ MOL2 SDF SMILES Flexibase

67472750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-8-[[4-(5-methyl-2-pyridyl)-4-piperidyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one 3-methyl-8-[[4-(5-methyl-2-pyrid…

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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)	1.33	8.07	-107.17	3	6	2	63	360.502	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	7.49	-52.15	2	6	1	62	359.494	3	↓ MOL2 SDF SMILES Flexibase

67727078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethylisoxazol-4-yl)-3-[(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]benzamide N-(3,5-dimethylisoxazol-4-yl)-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)	1.42	5.36	-57.85	3	8	1	98	385.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	3.13	-20.26	2	8	0	97	384.436	4	↓ MOL2 SDF SMILES Flexibase

67934071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(3S)-3-hydroxy-2-oxo-1-phenethyl-3-piperidyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one 8-[[(3S)-3-hydroxy-2-oxo-1-phene…

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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)	1.28	5.73	-39.05	3	7	1	83	388.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	4.71	-14.97	2	7	0	82	387.48	5	↓ MOL2 SDF SMILES Flexibase

67934072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(3R)-3-hydroxy-2-oxo-1-phenethyl-3-piperidyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one 8-[[(3R)-3-hydroxy-2-oxo-1-phene…

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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)	1.28	5.72	-39.62	3	7	1	83	388.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	4.72	-15.17	2	7	0	82	387.48	5	↓ MOL2 SDF SMILES Flexibase

38601728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)methyl]-4-oxa-2,8-diazaspiro[4.5]decan-3-one 2-[(4-chlorophenyl)methyl]-4-oxa…

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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)	2.03	6.56	-52.08	2	4	1	46	281.763	2	↓ MOL2 SDF SMILES Flexibase

67947788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(4R)-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-on 8-[(4R)-4,6-dimethyl-2-oxo-3,4-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)	0.19	-0.53	-17.59	3	8	0	100	308.338	1	↓ MOL2 SDF SMILES Flexibase

67947789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(4S)-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-on 8-[(4S)-4,6-dimethyl-2-oxo-3,4-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)	0.19	-0.71	-17.83	3	8	0	100	308.338	1	↓ MOL2 SDF SMILES Flexibase

67967955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(3R)-3-hydroxy-2-oxo-1-phenethyl-3-piperidyl]methyl]-2-methyl-4-oxa-2,8-diazaspiro[4.5]decan-3-o 8-[[(3R)-3-hydroxy-2-oxo-1-phene…

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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)	1.53	8.46	-39.26	2	7	1	75	402.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	7.43	-15.35	1	7	0	73	401.507	5	↓ MOL2 SDF SMILES Flexibase

67967957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(3S)-3-hydroxy-2-oxo-1-phenethyl-3-piperidyl]methyl]-2-methyl-4-oxa-2,8-diazaspiro[4.5]decan-3-o 8-[[(3S)-3-hydroxy-2-oxo-1-phene…

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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)	1.53	8.23	-55.18	2	7	1	75	402.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	7.41	-15.52	1	7	0	73	401.507	5	↓ MOL2 SDF SMILES Flexibase

67975838

Analogs

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Popular Name: N-(4-methyl-2-pyridyl)-3-[(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]benzamide N-(4-methyl-2-pyridyl)-3-[(2-oxo…

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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)	2.06	7.38	-55.38	3	7	1	85	381.456	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	5.15	-21.21	2	7	0	84	380.448	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7686
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 = 7686 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7686&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": "7686"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations