ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11812727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop 3-[(2R)-2-[(4-chlorophenyl)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)	4.38	-0.12	-13.85	2	5	0	67	454.876	9	↓ MOL2 SDF SMILES Flexibase

11812729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop 3-[(2S)-2-[(4-chlorophenyl)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)	4.38	-0.08	-16.76	2	5	0	67	454.876	9	↓ MOL2 SDF SMILES Flexibase

11814141

Analogs

11814143
11963545
11963548

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-[(2-fluoro-4-methoxy-phenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]m 3-[(2S)-2-[(2-fluoro-4-methoxy-p…

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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)	3.73	1.69	-17.35	2	5	0	67	452.448	9	↓ MOL2 SDF SMILES Flexibase

11814143

Analogs

11963545
11963548
11814141

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-[(2-fluoro-4-methoxy-phenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]m 3-[(2R)-2-[(2-fluoro-4-methoxy-p…

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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)	3.73	2.07	-15.53	2	5	0	67	452.448	9	↓ MOL2 SDF SMILES Flexibase

11814383

Analogs

11814384

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(2R)-2-[(4-fluoro-3-methoxy-phenyl)methyl]-5-oxo-pyrrolidin-2-yl] N-[(2,4-dimethoxyphenyl)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)	2.92	-0.7	-18.79	2	7	0	86	444.503	10	↓ MOL2 SDF SMILES Flexibase

11814384

Analogs

11814383

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxy-phenyl)methyl]-5-oxo-pyrrolidin-2-yl] N-[(2,4-dimethoxyphenyl)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)	2.92	-1.16	-20.98	2	7	0	86	444.503	10	↓ MOL2 SDF SMILES Flexibase

11815969

Analogs

11815970

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanami 3-[(2R)-2-[(4-chlorophenyl)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)	4.02	-0.87	-15.29	2	5	0	67	414.933	8	↓ MOL2 SDF SMILES Flexibase

11815970

Analogs

11815969

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanami 3-[(2S)-2-[(4-chlorophenyl)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)	4.02	-0.83	-18.14	2	5	0	67	414.933	8	↓ MOL2 SDF SMILES Flexibase

11838914

Analogs

11838916

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide 3-[(2R)-2-[(4-chlorophenyl)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)	3.46	-1.63	-14.3	2	5	0	67	400.906	8	↓ MOL2 SDF SMILES Flexibase

11838916

Analogs

11838914

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-[(4-chlorophenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide 3-[(2S)-2-[(4-chlorophenyl)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)	3.46	-1.6	-16.51	2	5	0	67	400.906	8	↓ MOL2 SDF SMILES Flexibase

11839640

Analogs

11839641

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-3-[(2S)-2-[(2-fluoro-5-methoxy-phenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-(2-hydroxyethyl)prop N-benzyl-3-[(2S)-2-[(2-fluoro-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)	2.49	-0.7	-16.31	2	6	0	79	428.504	10	↓ MOL2 SDF SMILES Flexibase

11839641

Analogs

11839640

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-3-[(2R)-2-[(2-fluoro-5-methoxy-phenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-(2-hydroxyethyl)prop N-benzyl-3-[(2R)-2-[(2-fluoro-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)	2.49	-1.87	-15.86	2	6	0	79	428.504	10	↓ MOL2 SDF SMILES Flexibase

11841755

Analogs

11841757

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-methyl-N-(p-tolylmethyl)propanamide 3-[(2R)-2-[(4-fluorophenyl)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)	3.59	1.17	-17.14	1	4	0	49	382.479	7	↓ MOL2 SDF SMILES Flexibase

11841757

Analogs

11841755

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-methyl-N-(p-tolylmethyl)propanamide 3-[(2S)-2-[(4-fluorophenyl)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)	3.59	1.43	-17.23	1	4	0	49	382.479	7	↓ MOL2 SDF SMILES Flexibase

11973053

Analogs

11973061

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-[(2-fluoro-5-methoxy-phenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethy 3-[(2R)-2-[(2-fluoro-5-methoxy-p…

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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)	3.47	-0.36	-17.61	2	6	0	77	428.504	9	↓ MOL2 SDF SMILES Flexibase

11973061

Analogs

11973053

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-[(2-fluoro-5-methoxy-phenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethy 3-[(2S)-2-[(2-fluoro-5-methoxy-p…

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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)	3.47	0.07	-16.86	2	6	0	77	428.504	9	↓ MOL2 SDF SMILES Flexibase

11997051

Analogs

11997055

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-(2-hydroxyethyl)-3-[(2S)-5-oxo-2-(p-tolylmethyl)pyrrolidin-2-yl]propanamide N-benzyl-N-(2-hydroxyethyl)-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)	2.79	-1.44	-15.56	2	5	0	70	394.515	9	↓ MOL2 SDF SMILES Flexibase

11997055

Analogs

11997051

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-(2-hydroxyethyl)-3-[(2R)-5-oxo-2-(p-tolylmethyl)pyrrolidin-2-yl]propanamide N-benzyl-N-(2-hydroxyethyl)-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)	2.79	-2	-16.18	2	5	0	70	394.515	9	↓ MOL2 SDF SMILES Flexibase

11998942

Analogs

11998948

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-2-[(4-methoxyphenyl)methyl]-5-oxo-pyrrolidin- N-[[2-fluoro-4-(trifluoromethyl)…

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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)	3.77	1.4	-16.78	2	5	0	67	452.448	9	↓ MOL2 SDF SMILES Flexibase

11998948

Analogs

11998942

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-[(4-methoxyphenyl)methyl]-5-oxo-pyrrolidin- N-[[2-fluoro-4-(trifluoromethyl)…

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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)	3.77	1.33	-16.4	2	5	0	67	452.448	9	↓ MOL2 SDF SMILES Flexibase

12036361

Analogs

12036364
734229

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methyl-p 3-[(2S)-2-[(3,4-dimethoxyphenyl)…

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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)	2.78	1.44	-20.46	1	6	0	68	428.504	9	↓ MOL2 SDF SMILES Flexibase

12036364

Analogs

734229
12036361

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methyl-p 3-[(2R)-2-[(3,4-dimethoxyphenyl)…

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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)	2.78	1.6	-22.1	1	6	0	68	428.504	9	↓ MOL2 SDF SMILES Flexibase

12212936

Analogs

12212940

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.42	0.7	-24.05	2	8	0	103	454.523	11	↓ MOL2 SDF SMILES Flexibase

12212940

Analogs

12212936

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.42	0.65	-21.27	2	8	0	103	454.523	11	↓ MOL2 SDF SMILES Flexibase

12217772

Analogs

12217773

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2S)-5-oxo-2-(p-tolylmethyl)pyrrolidin-2-yl]propan N-[[2-fluoro-5-(trifluoromethyl)…

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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)	4.17	1.71	-14.84	2	4	0	58	436.449	8	↓ MOL2 SDF SMILES Flexibase

12217773

Analogs

12217772

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-5-oxo-2-(p-tolylmethyl)pyrrolidin-2-yl]propan N-[[2-fluoro-5-(trifluoromethyl)…

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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)	4.17	1.65	-13.73	2	4	0	58	436.449	8	↓ MOL2 SDF SMILES Flexibase

12218814

Analogs

12218815

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[3-(trifluoromethyl)phenyl]meth 3-[(2S)-2-[(4-methylsulfanylphen…

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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)	4.03	0.34	-17.28	2	4	0	58	450.526	9	↓ MOL2 SDF SMILES Flexibase

12218815

Analogs

12218814

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[3-(trifluoromethyl)phenyl]meth 3-[(2R)-2-[(4-methylsulfanylphen…

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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)	4.03	0.27	-14.77	2	4	0	58	450.526	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45907
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 = 45907 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45907&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": "45907"        

    });
</script>

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