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ZINC Item

Suppliers, Protomers, & Similar Substances

9421885

Analogs

39225938
39225939
39225942
39227770

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(acetyl-oxo-BLAHyl)oxy-N-(4-pyridylmethyl)acetamide 2-(acetyl-oxo-BLAHyl)oxy-N-(4-py…

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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	-1.95	-20.06	1	8	0	97	423.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	-1.84	-54.5	2	8	1	99	424.477	5	↓ MOL2 SDF SMILES Flexibase

9422147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(oxoBLAHyl)oxy-N-(3-pyridyl)acetamide 2-(oxoBLAHyl)oxy-N-(3-pyridyl)ac…

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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	8.15	-15.81	1	6	0	78	366.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	-0.47	-46.53	2	6	1	78	367.425	4	↓ MOL2 SDF SMILES Flexibase

9422166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(oxoBLAHyl)oxy-N-(2-pyridyl)acetamide 2-(oxoBLAHyl)oxy-N-(2-pyridyl)ac…

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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)	3.51	9.63	-19.69	1	6	0	78	366.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	-0.42	-38.49	2	6	1	78	367.425	4	↓ MOL2 SDF SMILES Flexibase

44430320

Analogs

33832919

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methoxy-2,2-dimethyl-3H-benzo[g]chromene-4,5,10-trione 9-methoxy-2,2-dimethyl-3H-benzo[…

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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	8.35	-14.91	0	5	0	70	286.283	1	↓ MOL2 SDF SMILES Flexibase

44827437

Analogs

44827440

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-3-[(3R)-4-oxochroman-3-yl]prop-2-enenitrile (E)-2-[4-(3,4-dimethoxyphenyl)th…

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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	9.58	-18.57	0	6	0	81	418.474	5	↓ MOL2 SDF SMILES Flexibase

44827440

Analogs

44827437

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-3-[(3S)-4-oxochroman-3-yl]prop-2-enenitrile (E)-2-[4-(3,4-dimethoxyphenyl)th…

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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	9.59	-18.51	0	6	0	81	418.474	5	↓ MOL2 SDF SMILES Flexibase

33815857

Analogs

58114

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-4-oxochroman-2-yl]benzoic 4-[(2R)-4-oxochroman-2-yl]benzoic

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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)	3.09	7.65	-51.92	0	4	-1	66	267.26	2	↓ MOL2 SDF SMILES Flexibase

33815858

Analogs

58114

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-4-oxochroman-2-yl]benzoic 4-[(2S)-4-oxochroman-2-yl]benzoic

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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)	3.09	7.67	-52.14	0	4	-1	66	267.26	2	↓ MOL2 SDF SMILES Flexibase

33815859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-6-chloro-4-oxo-chroman-2-yl]benzoic 4-[(2S)-6-chloro-4-oxo-chroman-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)	3.75	8.18	-51.12	0	4	-1	66	301.705	2	↓ MOL2 SDF SMILES Flexibase

33815860

Analogs

57886

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-6-chloro-4-oxo-chroman-2-yl]benzoic 4-[(2R)-6-chloro-4-oxo-chroman-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)	3.75	8.16	-50.91	0	4	-1	66	301.705	2	↓ MOL2 SDF SMILES Flexibase

34560915

Analogs

3130958

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-hydroxyphenyl)-7-methoxy-chroman-4-one (3R)-3-(4-hydroxyphenyl)-7-metho…

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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	4.08	-9.05	1	4	0	56	270.284	2	↓ MOL2 SDF SMILES Flexibase

71489100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromospiro[chromane-3,1'-cyclopropane]-4-one 6-bromospiro[chromane-3,1'-cyclo…

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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	6.19	-6.75	0	2	0	26	253.095	0	↓ MOL2 SDF SMILES Flexibase

53331385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-propylchroman-4-one 6-propylchroman-4-one

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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)	2.88	6.46	-6.57	0	2	0	26	190.242	2	↓ MOL2 SDF SMILES Flexibase

11804098

Analogs

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Popular Name: (2S)-8-amino-6-fluoro-4-oxo-chroman-2-carboxylic (2S)-8-amino-6-fluoro-4-oxo-chro…

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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	2.7	-41.76	2	5	-1	92	224.167	1	↓ MOL2 SDF SMILES Flexibase

11804100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-8-amino-6-fluoro-4-oxo-chroman-2-carboxylic (2R)-8-amino-6-fluoro-4-oxo-chro…

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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	2.7	-41.67	2	5	-1	92	224.167	1	↓ MOL2 SDF SMILES Flexibase

11813631

Analogs

11813632
15077852
15077854
39308249
39308267

Draw Identity 99% 90% 80% 70%

Popular Name: N,6,6-trimethyl-4-oxo-N-[(3R)-1-(3-phenylpropyl)-3-piperidyl]-5H-pyran-2-carboxamide N,6,6-trimethyl-4-oxo-N-[(3R)-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)	3.32	1.75	-47.14	1	5	1	51	385.528	6	↓ MOL2 SDF SMILES Flexibase

11813632

Analogs

15077852
15077854
39308249
39308259
39308261

Draw Identity 99% 90% 80% 70%

Popular Name: N,6,6-trimethyl-4-oxo-N-[(3S)-1-(3-phenylpropyl)-3-piperidyl]-5H-pyran-2-carboxamide N,6,6-trimethyl-4-oxo-N-[(3S)-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)	3.32	2.04	-49.77	1	5	1	51	385.528	6	↓ MOL2 SDF SMILES Flexibase

11814751

Analogs

11814752

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-4-piperidyl]-3-[2-(4-methoxyphenyl)ethyl]-5-methy (5S)-5-[1-(6,6-dimethyl-4-oxo-5H…

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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	8.47	-17.36	1	9	0	105	483.565	6	↓ MOL2 SDF SMILES Flexibase

11814752

Analogs

11814751

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-4-piperidyl]-3-[2-(4-methoxyphenyl)ethyl]-5-methy (5R)-5-[1-(6,6-dimethyl-4-oxo-5H…

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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	8.14	-16.83	1	9	0	105	483.565	6	↓ MOL2 SDF SMILES Flexibase

11816849

Analogs

11816850

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one 6-[(3R)-3-(2,3-dihydro-1,4-benzo…

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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)	2.62	-1.89	-14.77	1	7	0	77	386.448	3	↓ MOL2 SDF SMILES Flexibase

11816850

Analogs

11816849

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one 6-[(3S)-3-(2,3-dihydro-1,4-benzo…

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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)	2.62	-1.89	-14.73	1	7	0	77	386.448	3	↓ MOL2 SDF SMILES Flexibase

19447791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4R,5S,6R)-N-[(1-isopropyl-4-piperidyl)methyl]-N-methyl-4'-oxo-spiro[bicyclo[3.1.0]hexane-4,2'-ch (1R,4R,5S,6R)-N-[(1-isopropyl-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)	4.22	13.38	-41.41	1	5	1	51	411.566	4	↓ MOL2 SDF SMILES Flexibase

19447793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4R,5S,6S)-N-[(1-isopropyl-4-piperidyl)methyl]-N-methyl-4'-oxo-spiro[bicyclo[3.1.0]hexane-4,2'-ch (1R,4R,5S,6S)-N-[(1-isopropyl-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)	4.22	12.68	-41.6	1	5	1	51	411.566	4	↓ MOL2 SDF SMILES Flexibase

11817886

Analogs

11817887

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-6,6-dimethyl-1-(o-tolyl)-5,7-dihydro-4H-indazol-4-yl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxam N-[(4S)-6,6-dimethyl-1-(o-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)	2.98	10.48	-14.22	1	6	0	73	407.514	3	↓ MOL2 SDF SMILES Flexibase

11817887

Analogs

11817886

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-6,6-dimethyl-1-(o-tolyl)-5,7-dihydro-4H-indazol-4-yl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxam N-[(4R)-6,6-dimethyl-1-(o-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)	2.98	10.49	-14.28	1	6	0	73	407.514	3	↓ MOL2 SDF SMILES Flexibase

19454609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-isopropylpyrazol-3-yl)-2-(7-methoxy-4-oxo-spiro[chroman-2,4'-piperidine]-1'-yl)acetamide N-(2-isopropylpyrazol-3-yl)-2-(7…

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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)	2.61	9.01	-61.07	2	8	1	87	413.498	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	6.79	-19.22	1	8	0	86	412.49	5	↓ MOL2 SDF SMILES Flexibase

11819153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[3-(4-chlorophenyl)1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-o 6-[3-(4-chlorophenyl)1,4,6,7-tet…

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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)	2.92	7.58	-11.64	1	6	0	75	385.851	2	↓ MOL2 SDF SMILES Flexibase

36118472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(4-chlorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chr (7S)-7-(4-chlorophenyl)-2-[(3S,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)	6.26	13.29	-11.86	0	5	0	60	465.977	2	↓ MOL2 SDF SMILES Flexibase

36118474

Analogs

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Popular Name: (7S)-7-(4-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chr (7S)-7-(4-chlorophenyl)-2-[(3S,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)	6.26	13.47	-11.83	0	5	0	60	465.977	2	↓ MOL2 SDF SMILES Flexibase

11840598

Analogs

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Popular Name: N-[[7-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl] N-[[7-(6,6-dimethyl-4-oxo-5H-pyr…

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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)	1.54	-5.2	-19.74	1	8	0	106	469.563	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	-5.14	-55.22	2	8	1	107	470.571	5	↓ MOL2 SDF SMILES Flexibase

11842034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[7-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl] N-[[7-(6,6-dimethyl-4-oxo-5H-pyr…

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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)	1.35	-1.97	-17.61	1	7	0	89	453.564	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	-1.9	-55.7	2	7	1	90	454.572	5	↓ MOL2 SDF SMILES Flexibase

11842175

Analogs

11842177
39308259
39308261

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-6-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]-3H-pyran-4-one 2,2-dimethyl-6-[(3R)-3-[3-(trifl…

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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)	3.37	9.74	-13.52	0	5	0	64	409.404	4	↓ MOL2 SDF SMILES Flexibase

11842177

Analogs

39308259
39308261
11842175

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-6-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]-3H-pyran-4-one 2,2-dimethyl-6-[(3S)-3-[3-(trifl…

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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)	3.37	9.72	-15.73	0	5	0	64	409.404	4	↓ MOL2 SDF SMILES Flexibase

11842327

Analogs

39308263
39308265
6663558
6670654

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-N-[[1-[(2-methoxyphenyl)methyl]-4-piperidyl]methyl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxa N-isobutyl-N-[[1-[(2-methoxyphen…

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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)	3.91	2.73	-44.38	1	6	1	60	443.608	8	↓ MOL2 SDF SMILES Flexibase

36140943

Analogs

39226834

Draw Identity 99% 90% 80% 70%

Popular Name: spiro[chromane-2,3'-pyrrolidin]-4-one hydrochloride spiro[chromane-2,3'-pyrrolidin]-…

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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)	1.58	4.22	-48.55	2	3	1	43	204.249	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	2.78	-6	1	3	0	38	203.241	0	↓ MOL2 SDF SMILES Flexibase

36140945

Analogs

39226834

Draw Identity 99% 90% 80% 70%

Popular Name: spiro[chromane-2,3'-pyrrolidin]-4-one hydrochloride spiro[chromane-2,3'-pyrrolidin]-…

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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)	1.58	4.2	-44.19	2	3	1	43	204.249	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	2.77	-6.73	1	3	0	38	203.241	0	↓ MOL2 SDF SMILES Flexibase

11996040

Analogs

11996041

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[7-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]di (2R)-N-[[7-(6,6-dimethyl-4-oxo-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)	0.48	-0.89	-18.68	1	9	0	106	403.483	5	↓ MOL2 SDF SMILES Flexibase

11996041

Analogs

11996040

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[7-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]di (2S)-N-[[7-(6,6-dimethyl-4-oxo-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)	0.48	-0.89	-18.73	1	9	0	106	403.483	5	↓ MOL2 SDF SMILES Flexibase

36142465

Analogs

36142593

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-3,4-dihydro-2H-1-benzopyran-4-one 6-amino-3,4-dihydro-2H-1-benzopy…

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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)	0.65	2.12	-7.35	2	3	0	52	163.176	0	↓ MOL2 SDF SMILES Flexibase

36142467

Analogs

36142856

Draw Identity 99% 90% 80% 70%

Popular Name: 6-aminospiro[chromane-2,1'-cyclopentane]-4-one 6-aminospiro[chromane-2,1'-cyclo…

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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	4.63	-6.73	2	3	0	52	217.268	0	↓ MOL2 SDF SMILES Flexibase

36142469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-1'-methyl-spiro[chromane-2,4'-piperidine]-4-one 6-amino-1'-methyl-spiro[chromane…

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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)	1.14	5.11	-42.35	3	4	1	57	247.318	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	2.73	-6.63	2	4	0	56	246.31	0	↓ MOL2 SDF SMILES Flexibase

36142530

Analogs

39616662
59842912

Draw Identity 99% 90% 80% 70%

Popular Name: 7-aminochroman-4-one 7-aminochroman-4-one

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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)	0.65	2.11	-7.89	2	3	0	52	163.176	0	↓ MOL2 SDF SMILES Flexibase

36142531

Analogs

36142538

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-2,2-dimethyl-chroman-4-one 7-amino-2,2-dimethyl-chroman-4-one

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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)	1.46	3.34	-7.45	2	3	0	52	191.23	0	↓ MOL2 SDF SMILES Flexibase

36142538

Analogs

36142531

Draw Identity 99% 90% 80% 70%

Popular Name: 7-aminospiro[chromane-2,1'-cyclohexane]-4-one 7-aminospiro[chromane-2,1'-cyclo…

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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	5.29	-7.15	2	3	0	52	231.295	0	↓ MOL2 SDF SMILES Flexibase

36142558

Analogs

85958

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-7-amino-2-(4-chlorophenyl)chroman-4-one (2R)-7-amino-2-(4-chlorophenyl)c…

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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	6.43	-7.31	2	3	0	52	273.719	1	↓ MOL2 SDF SMILES Flexibase

36142593

Analogs

49588563
36142465
12462557

Draw Identity 99% 90% 80% 70%

Popular Name: 8-amino-6-methyl-chroman-4-one 8-amino-6-methyl-chroman-4-one

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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	2.9	-7.36	2	3	0	52	177.203	0	↓ MOL2 SDF SMILES Flexibase

36142723

Analogs

60052738
11525753

Draw Identity 99% 90% 80% 70%

Popular Name: 8-amino-6-fluoro-chroman-4-one 8-amino-6-fluoro-chroman-4-one

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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)	1.15	2.3	-7.58	2	3	0	52	181.166	0	↓ MOL2 SDF SMILES Flexibase

36142774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-amino-6-chloro-chroman-4-one 8-amino-6-chloro-chroman-4-one

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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)	1.67	2.74	-7	2	3	0	52	197.621	0	↓ MOL2 SDF SMILES Flexibase

36142856

Analogs

12647904
12647908

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-8-amino-6-bromo-2-ethyl-2-methyl-chroman-4-one (2S)-8-amino-6-bromo-2-ethyl-2-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)	3.11	4.74	-6.07	2	3	0	52	284.153	1	↓ MOL2 SDF SMILES Flexibase

36149487

Analogs

12359503
12359502
389966

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-6,7-dimethyl-4-oxo-chroman-2-yl]benzoic 3-[(2S)-6,7-dimethyl-4-oxo-chrom…

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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)	3.87	9.83	-51.07	0	4	-1	66	295.314	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6689
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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