ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

43767194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-1-methylsulfonyl-indoline-5-carboxam (2R)-N-[(2R)-2-(2-chlorophenyl)-…

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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)	3.90	9.83	-49.83	2	6	1	71	465.039	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	8.52	-15.12	1	6	0	70	464.031	8	↓ MOL2 SDF SMILES Flexibase

43767195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-1-methylsulfonyl-indoline-5-carboxam (2R)-N-[(2S)-2-(2-chlorophenyl)-…

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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)	3.90	9.52	-44.48	2	6	1	71	465.039	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	8.65	-13.73	1	6	0	70	464.031	8	↓ MOL2 SDF SMILES Flexibase

32473606

Analogs

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Popular Name: 1-acetyl-N-(2-methyl-2-phenyl-propyl)indoline-5-carboxamide 1-acetyl-N-(2-methyl-2-phenyl-pr…

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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	9.31	-16.88	1	4	0	49	336.435	4	↓ MOL2 SDF SMILES Flexibase

20005833

Analogs

25887679
25887685

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-indoline-5-carboxamide (2S)-N-[2-(3,4-diethoxyphenyl)et…

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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	7.73	-21.95	1	7	0	85	446.569	9	↓ MOL2 SDF SMILES Flexibase

20005835

Analogs

25887679
25887685

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-indoline-5-carboxamide (2R)-N-[2-(3,4-diethoxyphenyl)et…

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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	7.95	-22.06	1	7	0	85	446.569	9	↓ MOL2 SDF SMILES Flexibase

22682513

Analogs

32214519

Draw Identity 99% 90% 80% 70%

Popular Name: 1-acetyl-N-[(2R)-2-dimethylamino-2-(3-fluorophenyl)ethyl]indoline-5-carboxamide 1-acetyl-N-[(2R)-2-dimethylamino…

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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)	2.31	10.06	-53.94	2	5	1	54	370.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	7.82	-15.28	1	5	0	53	369.44	5	↓ MOL2 SDF SMILES Flexibase

22682517

Analogs

32214519

Draw Identity 99% 90% 80% 70%

Popular Name: 1-acetyl-N-[(2S)-2-dimethylamino-2-(3-fluorophenyl)ethyl]indoline-5-carboxamide 1-acetyl-N-[(2S)-2-dimethylamino…

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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)	2.31	9.47	-55.29	2	5	1	54	370.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	7.12	-16.11	1	5	0	53	369.44	5	↓ MOL2 SDF SMILES Flexibase

22684355

Analogs

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Popular Name: 1-acetyl-N-[(2S)-2-dimethylamino-2-(4-ethylphenyl)ethyl]indoline-5-carboxamide 1-acetyl-N-[(2S)-2-dimethylamino…

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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	11.38	-52.77	2	5	1	54	380.512	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	8.94	-14.06	1	5	0	53	379.504	6	↓ MOL2 SDF SMILES Flexibase

22684358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-acetyl-N-[(2R)-2-dimethylamino-2-(4-ethylphenyl)ethyl]indoline-5-carboxamide 1-acetyl-N-[(2R)-2-dimethylamino…

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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	11.55	-49.92	2	5	1	54	380.512	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	9.28	-15.03	1	5	0	53	379.504	6	↓ MOL2 SDF SMILES Flexibase

22700854

Analogs

32195617
32195621

Draw Identity 99% 90% 80% 70%

Popular Name: 1-acetyl-N-[(2R)-2-diethylamino-2-(3-methoxyphenyl)ethyl]indoline-5-carboxamide 1-acetyl-N-[(2R)-2-diethylamino-…

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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)	2.96	10.18	-48.12	2	6	1	63	410.538	8	↓ MOL2 SDF SMILES Flexibase

22700856

Analogs

32195617
32195621

Draw Identity 99% 90% 80% 70%

Popular Name: 1-acetyl-N-[(2S)-2-diethylamino-2-(3-methoxyphenyl)ethyl]indoline-5-carboxamide 1-acetyl-N-[(2S)-2-diethylamino-…

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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)	2.96	9.95	-54.99	2	6	1	63	410.538	8	↓ MOL2 SDF SMILES Flexibase

13259929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(1-methylsulfonylindoline-5-carbonyl)amino]-3-phenyl-propanoic (2S)-2-[(1-methylsulfonylindolin…

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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)	0.16	6.34	-65.01	1	7	-1	107	387.437	6	↓ MOL2 SDF SMILES Flexibase

13259934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2R)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]-3-phenyl-propanoic (2S)-2-[[(2R)-2-methyl-1-methyls…

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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)	0.49	7.14	-64.47	1	7	-1	107	401.464	6	↓ MOL2 SDF SMILES Flexibase

13259935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2S)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]-3-phenyl-propanoic (2S)-2-[[(2S)-2-methyl-1-methyls…

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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)	0.49	6.89	-64.13	1	7	-1	107	401.464	6	↓ MOL2 SDF SMILES Flexibase

13259996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(1-acetylindoline-5-carbonyl)amino]-3-phenyl-propanoic (2S)-2-[(1-acetylindoline-5-carb…

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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)	0.14	8.65	-63.2	1	6	-1	90	351.382	5	↓ MOL2 SDF SMILES Flexibase

13426827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-cyanoethyl-(1-methylsulfonylindoline-5-carbonyl)amino]-3-phenyl-propanoic (2S)-2-[2-cyanoethyl-(1-methylsu…

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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)	-0.61	8.54	-58.8	0	8	-1	122	440.501	8	↓ MOL2 SDF SMILES Flexibase

13426833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-cyanoethyl-[(2R)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]-3-phenyl-propanoic (2S)-2-[2-cyanoethyl-[(2R)-2-met…

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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)	-0.28	9.16	-56.05	0	8	-1	122	454.528	8	↓ MOL2 SDF SMILES Flexibase

13426835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-cyanoethyl-[(2S)-2-methyl-1-methylsulfonyl-indoline-5-carbonyl]amino]-3-phenyl-propanoic (2S)-2-[2-cyanoethyl-[(2S)-2-met…

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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)	-0.28	9.32	-50.69	0	8	-1	122	454.528	8	↓ MOL2 SDF SMILES Flexibase

13426948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(1-acetylindoline-5-carbonyl)-(2-cyanoethyl)amino]-3-phenyl-propanoic (2S)-2-[(1-acetylindoline-5-carb…

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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)	-0.62	10.85	-57.13	0	7	-1	105	404.446	7	↓ MOL2 SDF SMILES Flexibase

60323499

Analogs

12927465
12953242

Draw Identity 99% 90% 80% 70%

Popular Name: 1-acetyl-N-[2-(m-tolyl)ethyl]indoline-5-carboxamide 1-acetyl-N-[2-(m-tolyl)ethyl]ind…

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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	9.09	-14.94	1	4	0	49	322.408	4	↓ MOL2 SDF SMILES Flexibase

14804128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonyl-indoline-5-carboxamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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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)	1.80	7.06	-19.2	0	7	0	76	418.515	7	↓ MOL2 SDF SMILES Flexibase

65574035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,4-dimethylphenyl)ethyl]-1-methylsulfonyl-indoline-5-carboxamide N-[2-(2,4-dimethylphenyl)ethyl]-…

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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)	3.21	7.24	-16.78	1	5	0	66	372.49	5	↓ MOL2 SDF SMILES Flexibase

41467451

Analogs

41467452
41467453
41467454

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2S)-2-hydroxy-2-(p-tolyl)ethyl]-2-methyl-1-methylsulfonyl-indoline-5-carboxamide (2S)-N-[(2S)-2-hydroxy-2-(p-toly…

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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)	2.17	4.18	-15.94	2	6	0	87	388.489	5	↓ MOL2 SDF SMILES Flexibase

41467452

Analogs

41467453
41467454
41467451

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2R)-2-hydroxy-2-(p-tolyl)ethyl]-2-methyl-1-methylsulfonyl-indoline-5-carboxamide (2S)-N-[(2R)-2-hydroxy-2-(p-toly…

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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)	2.17	4.25	-15.82	2	6	0	87	388.489	5	↓ MOL2 SDF SMILES Flexibase

41467453

Analogs

41467454
41467451
41467452

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2S)-2-hydroxy-2-(p-tolyl)ethyl]-2-methyl-1-methylsulfonyl-indoline-5-carboxamide (2R)-N-[(2S)-2-hydroxy-2-(p-toly…

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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)	2.17	4.43	-15.96	2	6	0	87	388.489	5	↓ MOL2 SDF SMILES Flexibase

41467454

Analogs

41467451
41467452
41467453

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2R)-2-hydroxy-2-(p-tolyl)ethyl]-2-methyl-1-methylsulfonyl-indoline-5-carboxamide (2R)-N-[(2R)-2-hydroxy-2-(p-toly…

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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)	2.17	4.5	-15.83	2	6	0	87	388.489	5	↓ MOL2 SDF SMILES Flexibase

37323010

Analogs

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Popular Name: N-[2-(4-fluorophenyl)ethyl]indoline-5-carboxamide N-[2-(4-fluorophenyl)ethyl]indol…

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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)	2.93	6.66	-12.16	2	3	0	41	284.334	4	↓ MOL2 SDF SMILES Flexibase

37323055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-fluorophenyl)ethyl]indoline-5-carboxamide N-[2-(2-fluorophenyl)ethyl]indol…

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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	6.63	-12.12	2	3	0	41	284.334	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3368
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 = 3368 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3368&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": "3368"        

    });
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