ZINC 12

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Quick Search ZINC ID or SMILES

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22665586

Analogs

23308426
23308429
40311479
40311481
40311487

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl-[(1S)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone phenyl-[(1S)-1-(p-tolyl)-3,4-dih…

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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)	4.52	12.86	-8.91	0	2	0	20	327.427	2	↓ MOL2 SDF SMILES Flexibase

22665588

Analogs

23308426
23308429
40311479
40311481
40311487

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl-[(1R)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone phenyl-[(1R)-1-(p-tolyl)-3,4-dih…

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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)	4.52	12.47	-9.5	0	2	0	20	327.427	2	↓ MOL2 SDF SMILES Flexibase

22671441

Analogs

23308239
23308242

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenyl-methanone [(1R)-1-(2-fluorophenyl)-3,4-dih…

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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)	4.19	11.88	-9.95	0	2	0	20	331.39	2	↓ MOL2 SDF SMILES Flexibase

22671445

Analogs

23308239
23308242

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenyl-methanone [(1S)-1-(2-fluorophenyl)-3,4-dih…

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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)	4.19	11.81	-9.77	0	2	0	20	331.39	2	↓ MOL2 SDF SMILES Flexibase

22674975

Analogs

23308426
23308429
40311479
40311481
40311487

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl-[(1S)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone p-tolyl-[(1S)-1-(p-tolyl)-3,4-di…

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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)	4.97	13.25	-10.98	0	2	0	20	341.454	2	↓ MOL2 SDF SMILES Flexibase

22674979

Analogs

23308426
23308429
40311479
40311481
40311487

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl-[(1R)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone p-tolyl-[(1R)-1-(p-tolyl)-3,4-di…

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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)	4.97	13.11	-9.44	0	2	0	20	341.454	2	↓ MOL2 SDF SMILES Flexibase

13011564

Analogs

13011565
23445543
23445546
25146199
25146202

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-difluorophenyl)-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (3,4-difluorophenyl)-[(1S)-6,7-d…

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Activity (Go SEA)

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	11.24	-12.09	0	4	0	39	409.432	4	↓ MOL2 SDF SMILES Flexibase

13011565

Analogs

23445543
23445546
25146199
25146202
25147036

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-difluorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (3,4-difluorophenyl)-[(1R)-6,7-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)	3.95	11.05	-11.35	0	4	0	39	409.432	4	↓ MOL2 SDF SMILES Flexibase

65493134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluoro-4-methoxy-phenyl)methanone [(1S)-6,7-dimethoxy-1-phenyl-3,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	10.71	-14.29	0	5	0	48	421.468	5	↓ MOL2 SDF SMILES Flexibase

65493137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluoro-4-methoxy-phenyl)methanone [(1R)-6,7-dimethoxy-1-phenyl-3,4…

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Activity (Go SEA)

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)	3.85	10.31	-12.71	0	5	0	48	421.468	5	↓ MOL2 SDF SMILES Flexibase

37280498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetic 2-[[(1R)-2-benzoyl-1-phenyl-3,4-…

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Activity (Go SEA)

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)	3.35	12.63	-55.91	0	5	-1	70	386.427	5	↓ MOL2 SDF SMILES Flexibase

37280500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetic 2-[[(1S)-2-benzoyl-1-phenyl-3,4-…

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Activity (Go SEA)

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)	3.35	13.03	-49.47	0	5	-1	70	386.427	5	↓ MOL2 SDF SMILES Flexibase

37280502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2S)-2-[[(1S)-2-benzoyl-1-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	13.54	-50.07	0	5	-1	70	400.454	5	↓ MOL2 SDF SMILES Flexibase

37280504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2R)-2-[[(1S)-2-benzoyl-1-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	13.66	-50.28	0	5	-1	70	400.454	5	↓ MOL2 SDF SMILES Flexibase

37280506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2S)-2-[[(1R)-2-benzoyl-1-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	13.22	-55.6	0	5	-1	70	400.454	5	↓ MOL2 SDF SMILES Flexibase

37280508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2R)-2-[[(1R)-2-benzoyl-1-phenyl…

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Activity (Go SEA)

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)	3.72	13.22	-56.21	0	5	-1	70	400.454	5	↓ MOL2 SDF SMILES Flexibase

37280685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-2-benzoyl-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetic 2-[[(1R)-2-benzoyl-1-(m-tolyl)-3…

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Activity (Go SEA)

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)	3.78	13.3	-56.33	0	5	-1	70	400.454	5	↓ MOL2 SDF SMILES Flexibase

37280687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-2-benzoyl-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetic 2-[[(1S)-2-benzoyl-1-(m-tolyl)-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.78	13.69	-49.57	0	5	-1	70	400.454	5	↓ MOL2 SDF SMILES Flexibase

37281846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-2-[[(1R)-2-benzoyl-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide N-allyl-2-[[(1R)-2-benzoyl-1-(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)	4.28	12.7	-20.49	1	5	0	59	440.543	7	↓ MOL2 SDF SMILES Flexibase

37281848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-2-[[(1S)-2-benzoyl-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide N-allyl-2-[[(1S)-2-benzoyl-1-(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)	4.28	13.09	-16.46	1	5	0	59	440.543	7	↓ MOL2 SDF SMILES Flexibase

37281855

Analogs

35861260
35861262

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-2-benzoyl-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethyl-acetamide 2-[[(1S)-2-benzoyl-1-(m-tolyl)-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)	4.63	15.59	-16.81	0	5	0	50	456.586	7	↓ MOL2 SDF SMILES Flexibase

37281858

Analogs

35861260
35861262

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-2-benzoyl-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethyl-acetamide 2-[[(1R)-2-benzoyl-1-(m-tolyl)-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)	4.63	15.2	-21.02	0	5	0	50	456.586	7	↓ MOL2 SDF SMILES Flexibase

37281866

Analogs

35861260
35861262

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-2-benzoyl-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methyl-acetamide 2-[[(1S)-2-benzoyl-1-(m-tolyl)-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)	4.26	14.68	-17.39	0	5	0	50	442.559	6	↓ MOL2 SDF SMILES Flexibase

37281868

Analogs

35861260
35861262

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-2-benzoyl-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methyl-acetamide 2-[[(1R)-2-benzoyl-1-(m-tolyl)-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)	4.26	14.29	-21.6	0	5	0	50	442.559	6	↓ MOL2 SDF SMILES Flexibase

37281907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S)-2-benzoyl-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methyl-propanamid (2R)-2-[[(1S)-2-benzoyl-1-(m-tol…

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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	15.05	-19.27	0	5	0	50	456.586	6	↓ MOL2 SDF SMILES Flexibase

37281909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S)-2-benzoyl-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methyl-propanamid (2S)-2-[[(1S)-2-benzoyl-1-(m-tol…

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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	15.09	-17.17	0	5	0	50	456.586	6	↓ MOL2 SDF SMILES Flexibase

37281912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1R)-2-benzoyl-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methyl-propanamid (2R)-2-[[(1R)-2-benzoyl-1-(m-tol…

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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	14.6	-21.75	0	5	0	50	456.586	6	↓ MOL2 SDF SMILES Flexibase

37281915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R)-2-benzoyl-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methyl-propanamid (2S)-2-[[(1R)-2-benzoyl-1-(m-tol…

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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	14.64	-21.59	0	5	0	50	456.586	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 98822
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 = 98822 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=98822&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": "98822"        

    });
</script>

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