ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

18971409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-isopropoxypropyl)-2-[[(7S)-7-methyl-4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahy N-(3-isopropoxypropyl)-2-[[(7S)-…

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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)	3.86	10.55	-15.5	1	7	0	82	493.695	10	↓ MOL2 SDF SMILES Flexibase

18971410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-isopropoxypropyl)-2-[[(7R)-7-methyl-4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahy N-(3-isopropoxypropyl)-2-[[(7R)-…

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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)	3.86	10.55	-15.53	1	7	0	82	493.695	10	↓ MOL2 SDF SMILES Flexibase

18971411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-isopropoxypropyl)-2-[[(7S)-7-methyl-4-oxo-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahy N-(3-isopropoxypropyl)-2-[[(7S)-…

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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)	3.86	10.24	-13.25	1	7	0	82	493.695	10	↓ MOL2 SDF SMILES Flexibase

18971412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-isopropoxypropyl)-2-[[(7R)-7-methyl-4-oxo-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahy N-(3-isopropoxypropyl)-2-[[(7R)-…

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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)	3.86	10.45	-15.18	1	7	0	82	493.695	10	↓ MOL2 SDF SMILES Flexibase

18971443

Analogs

22203123
22203127
22203131
22203134
10030713

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methylhexyl]-2-[[4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothioph N-[(1R)-1-methylhexyl]-2-[[4-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)	5.16	12.55	-14.93	1	6	0	73	477.696	10	↓ MOL2 SDF SMILES Flexibase

18971444

Analogs

22203123
22203127
22203131
22203134
12598739

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methylhexyl]-2-[[4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothioph N-[(1S)-1-methylhexyl]-2-[[4-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)	5.16	12.14	-12.25	1	6	0	73	477.696	10	↓ MOL2 SDF SMILES Flexibase

18971445

Analogs

22203123
22203127
22203131
22203134
8935755

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methylhexyl]-2-[[4-oxo-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothioph N-[(1R)-1-methylhexyl]-2-[[4-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)	5.16	12.4	-15.12	1	6	0	73	477.696	10	↓ MOL2 SDF SMILES Flexibase

18971446

Analogs

22203123
22203127
22203131
22203134
8935755

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methylhexyl]-2-[[4-oxo-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothioph N-[(1S)-1-methylhexyl]-2-[[4-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)	5.16	12.4	-15.12	1	6	0	73	477.696	10	↓ MOL2 SDF SMILES Flexibase

16861030

Analogs

22096917
22096921
22096925
22096926

Draw Identity 99% 90% 80% 70%

Popular Name: N-(butylcarbamoyl)-2-[[(7S)-7-methyl-4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrob N-(butylcarbamoyl)-2-[[(7S)-7-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)	3.95	10.75	-23.18	2	8	0	102	492.667	8	↓ MOL2 SDF SMILES Flexibase

16861031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrob N-(butylcarbamoyl)-2-[[(7R)-7-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)	3.95	10.75	-23.18	2	8	0	102	492.667	8	↓ MOL2 SDF SMILES Flexibase

16861032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(butylcarbamoyl)-2-[[(7S)-7-methyl-4-oxo-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrob N-(butylcarbamoyl)-2-[[(7S)-7-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)	3.95	10.41	-20.62	2	8	0	102	492.667	8	↓ MOL2 SDF SMILES Flexibase

16861033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrob N-(butylcarbamoyl)-2-[[(7R)-7-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)	3.95	10.65	-22.84	2	8	0	102	492.667	8	↓ MOL2 SDF SMILES Flexibase

16861038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isobutyl-2-[[(7S)-7-methyl-4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenz (2R)-N-isobutyl-2-[[(7S)-7-methy…

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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)	4.35	11.5	-13.83	1	6	0	73	463.669	7	↓ MOL2 SDF SMILES Flexibase

16861039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isobutyl-2-[[(7S)-7-methyl-4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenz (2S)-N-isobutyl-2-[[(7S)-7-methy…

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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)	4.35	11.49	-13.85	1	6	0	73	463.669	7	↓ MOL2 SDF SMILES Flexibase

16861040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isobutyl-2-[[(7R)-7-methyl-4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenz (2R)-N-isobutyl-2-[[(7R)-7-methy…

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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)	4.35	11.43	-13.77	1	6	0	73	463.669	7	↓ MOL2 SDF SMILES Flexibase

16861041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isobutyl-2-[[(7R)-7-methyl-4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenz (2S)-N-isobutyl-2-[[(7R)-7-methy…

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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)	4.35	11.1	-11.24	1	6	0	73	463.669	7	↓ MOL2 SDF SMILES Flexibase

16861042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(7S)-7-methyl-4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothiopheno[ (2R)-2-[[(7S)-7-methyl-4-oxo-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)	4.10	10.7	-14.09	1	6	0	73	449.642	7	↓ MOL2 SDF SMILES Flexibase

16861043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(7S)-7-methyl-4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothiopheno[ (2S)-2-[[(7S)-7-methyl-4-oxo-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)	4.10	10.4	-11.88	1	6	0	73	449.642	7	↓ MOL2 SDF SMILES Flexibase

16861044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(7R)-7-methyl-4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothiopheno[ (2R)-2-[[(7R)-7-methyl-4-oxo-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)	4.10	10.71	-14.04	1	6	0	73	449.642	7	↓ MOL2 SDF SMILES Flexibase

16861045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(7R)-7-methyl-4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothiopheno[ (2S)-2-[[(7R)-7-methyl-4-oxo-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)	4.10	10.72	-14.13	1	6	0	73	449.642	7	↓ MOL2 SDF SMILES Flexibase

16861098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isobutyl-2-[[4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3 (2R)-N-isobutyl-2-[[4-oxo-3-[[(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)	3.87	10.8	-14.36	1	6	0	73	449.642	7	↓ MOL2 SDF SMILES Flexibase

16861099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isobutyl-2-[[4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3 (2S)-N-isobutyl-2-[[4-oxo-3-[[(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)	3.87	10.8	-14.48	1	6	0	73	449.642	7	↓ MOL2 SDF SMILES Flexibase

16861100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isobutyl-2-[[4-oxo-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3 (2R)-N-isobutyl-2-[[4-oxo-3-[[(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)	3.87	10.46	-12.28	1	6	0	73	449.642	7	↓ MOL2 SDF SMILES Flexibase

16861101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isobutyl-2-[[4-oxo-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3 (2S)-N-isobutyl-2-[[4-oxo-3-[[(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)	3.87	10.45	-12.37	1	6	0	73	449.642	7	↓ MOL2 SDF SMILES Flexibase

16861126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-diisopropyl-2-[[4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothiophen (2R)-N,N-diisopropyl-2-[[4-oxo-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)	4.34	13.34	-13.44	0	6	0	64	477.696	7	↓ MOL2 SDF SMILES Flexibase

16861127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-diisopropyl-2-[[4-oxo-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothiophen (2S)-N,N-diisopropyl-2-[[4-oxo-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)	4.34	13.29	-13.49	0	6	0	64	477.696	7	↓ MOL2 SDF SMILES Flexibase

16861128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-diisopropyl-2-[[4-oxo-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothiophen (2R)-N,N-diisopropyl-2-[[4-oxo-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)	4.34	13	-11.46	0	6	0	64	477.696	7	↓ MOL2 SDF SMILES Flexibase

16861129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-diisopropyl-2-[[4-oxo-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-5,6,7,8-tetrahydrobenzothiophen (2S)-N,N-diisopropyl-2-[[4-oxo-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)	4.34	12.94	-11.58	0	6	0	64	477.696	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45511
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 = 45511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45511&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": "45511"        

    });
</script>

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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

Analogs

Activity (Go SEA)

Physical Representations