ZINC 12

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ZINC Item

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39498982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1E)-1-benzylidene-5,6-dimethoxy-isoindolin-2-yl]phenol 2-[(1E)-1-benzylidene-5,6-dimeth…

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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)	4.66	9.28	-8.9	1	4	0	42	359.425	4	↓ MOL2 SDF SMILES Flexibase

39498983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1E)-1-benzylidene-5-methoxy-6-methylsulfanyl-isoindolin-2-yl]phenol 2-[(1E)-1-benzylidene-5-methoxy-…

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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)	5.43	10.39	-8.22	1	3	0	33	375.493	4	↓ MOL2 SDF SMILES Flexibase

39498988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-6-isopropylsulfonyl-5-methoxy-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-6-isopropy…

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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)	5.04	8.68	-16.1	1	5	0	67	435.545	5	↓ MOL2 SDF SMILES Flexibase

39498989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-2-(2-hydroxyphenyl)-6-methoxy-isoindolin-5-ol (3E)-3-benzylidene-2-(2-hydroxyp…

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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	7.37	-8.94	2	4	0	53	345.398	3	↓ MOL2 SDF SMILES Flexibase

39498990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1E)-1-benzylidene-5,6-bis(methylsulfanyl)isoindolin-2-yl]phenol 2-[(1E)-1-benzylidene-5,6-bis(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)	5.81	12	-7.83	1	2	0	23	391.561	4	↓ MOL2 SDF SMILES Flexibase

39498992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-2-(2-hydroxyphenyl)-6-methylsulfanyl-isoindolin-5-ol (3E)-3-benzylidene-2-(2-hydroxyp…

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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)	5.15	8.44	-8.23	2	3	0	44	361.466	3	↓ MOL2 SDF SMILES Flexibase

39498993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-6-isopropylsulfonyl-5-methylsulfanyl-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-6-isopropy…

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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)	5.42	9.72	-15.76	1	4	0	58	451.613	5	↓ MOL2 SDF SMILES Flexibase

39498994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-6-methoxy-5-methylsulfanyl-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-6-methoxy-…

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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)	5.43	10.12	-8.96	1	3	0	33	375.493	4	↓ MOL2 SDF SMILES Flexibase

39498996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-1-benzylidene-2-(2-hydroxyphenyl)isoindoline-5,6-diol (1E)-1-benzylidene-2-(2-hydroxyp…

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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)	4.04	5.31	-9.25	3	4	0	64	331.371	2	↓ MOL2 SDF SMILES Flexibase

39498997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-2-(2-hydroxyphenyl)-6-isopropylsulfonyl-isoindolin-5-ol (1Z)-1-benzylidene-2-(2-hydroxyp…

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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)	4.77	6.66	-13.33	2	5	0	78	421.518	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	7.39	-47.71	1	5	-1	81	420.51	4	↓ MOL2 SDF SMILES Flexibase

39498999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-6-fluoro-2-(2-hydroxyphenyl)isoindolin-5-ol (3E)-3-benzylidene-6-fluoro-2-(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)	4.88	7.45	-7.14	2	3	0	44	333.362	2	↓ MOL2 SDF SMILES Flexibase

39499007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-2-(2-hydroxyphenyl)-6-methoxy-isoindolin-5-ol (1Z)-1-benzylidene-2-(2-hydroxyp…

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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	6.91	-9.16	2	4	0	53	345.398	3	↓ MOL2 SDF SMILES Flexibase

39499008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-2-(2-hydroxyphenyl)-6-methylsulfanyl-isoindolin-5-ol (1Z)-1-benzylidene-2-(2-hydroxyp…

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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)	5.15	7.96	-8.52	2	3	0	44	361.466	3	↓ MOL2 SDF SMILES Flexibase

39499010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-5-fluoro-6-methoxy-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-5-fluoro-6…

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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	9.13	-8.12	1	3	0	33	347.389	3	↓ MOL2 SDF SMILES Flexibase

39499014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-5-fluoro-6-methylsulfanyl-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-5-fluoro-6…

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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)	5.54	10.81	-7.55	1	2	0	23	363.457	3	↓ MOL2 SDF SMILES Flexibase

39499016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-6-bromo-2-(2-hydroxyphenyl)isoindolin-5-ol (3E)-3-benzylidene-6-bromo-2-(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)	5.53	8.04	-6.42	2	3	0	44	394.268	2	↓ MOL2 SDF SMILES Flexibase

39499019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-5-chloro-6-methoxy-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-5-chloro-6…

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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)	5.67	9.61	-7.25	1	3	0	33	363.844	3	↓ MOL2 SDF SMILES Flexibase

39499021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-6-chloro-2-(2-hydroxyphenyl)isoindolin-5-ol (3E)-3-benzylidene-6-chloro-2-(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)	5.40	7.93	-6.57	2	3	0	44	349.817	2	↓ MOL2 SDF SMILES Flexibase

39499025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-5-fluoro-6-isopropylsulfonyl-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-5-fluoro-6…

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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)	5.15	8.86	-13.82	1	4	0	58	423.509	4	↓ MOL2 SDF SMILES Flexibase

39499027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-5-chloro-6-methylsulfanyl-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-5-chloro-6…

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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)	6.05	11.23	-6.89	1	2	0	23	379.912	3	↓ MOL2 SDF SMILES Flexibase

39499029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-5-chloro-6-isopropylsulfonyl-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-5-chloro-6…

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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)	5.66	9.28	-12.53	1	4	0	58	439.964	4	↓ MOL2 SDF SMILES Flexibase

39499031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-5-bromo-6-methoxy-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-5-bromo-6-…

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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)	5.80	9.73	-7.12	1	3	0	33	408.295	3	↓ MOL2 SDF SMILES Flexibase

39499033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-5-bromo-6-methylsulfanyl-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-5-bromo-6-…

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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)	6.18	11.32	-6.72	1	2	0	23	424.363	3	↓ MOL2 SDF SMILES Flexibase

39499036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-2-(2-hydroxyphenyl)-6-iodo-isoindolin-5-ol (3E)-3-benzylidene-2-(2-hydroxyp…

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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)	5.80	8.53	-6.05	2	3	0	44	441.268	2	↓ MOL2 SDF SMILES Flexibase

39499037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-5-bromo-6-isopropylsulfonyl-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-5-bromo-6-…

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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)	5.80	9.41	-12.22	1	4	0	58	484.415	4	↓ MOL2 SDF SMILES Flexibase

39499039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-5-iodo-6-methoxy-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-5-iodo-6-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)	6.08	10.2	-6.8	1	3	0	33	455.295	3	↓ MOL2 SDF SMILES Flexibase

39499043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-5-iodo-6-methylsulfanyl-isoindolin-2-yl]phenol 2-[(1Z)-1-benzylidene-5-iodo-6-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)	6.46	11.77	-6.45	1	2	0	23	471.363	3	↓ MOL2 SDF SMILES Flexibase

39499045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1E)-1-benzylidene-5-ethoxy-6-methoxy-isoindolin-2-yl]phenol 2-[(1E)-1-benzylidene-5-ethoxy-6…

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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)	5.03	10.21	-8.8	1	4	0	42	373.452	5	↓ MOL2 SDF SMILES Flexibase

39499046

Analogs

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Popular Name: 2-[(1E)-1-benzylidene-5-ethoxy-6-methylsulfanyl-isoindolin-2-yl]phenol 2-[(1E)-1-benzylidene-5-ethoxy-6…

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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)	5.81	11.32	-8.02	1	3	0	33	389.52	5	↓ MOL2 SDF SMILES Flexibase

39499048

Analogs

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Popular Name: 2-[(1E)-1-benzylidene-5-ethoxy-6-isopropylsulfonyl-isoindolin-2-yl]phenol 2-[(1E)-1-benzylidene-5-ethoxy-6…

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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)	5.42	10.06	-14.85	1	5	0	67	449.572	6	↓ MOL2 SDF SMILES Flexibase

39499049

Analogs

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Popular Name: (3E)-3-benzylidene-6-ethoxy-2-(2-hydroxyphenyl)isoindolin-5-ol (3E)-3-benzylidene-6-ethoxy-2-(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)	4.72	8.29	-8.73	2	4	0	53	359.425	4	↓ MOL2 SDF SMILES Flexibase

39499056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1E)-1-benzylidene-5-isopropylsulfonyl-6-methylsulfanyl-isoindolin-2-yl]phenol 2-[(1E)-1-benzylidene-5-isopropy…

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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)	5.42	10	-12.52	1	4	0	58	451.613	5	↓ MOL2 SDF SMILES Flexibase

39499057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1E)-1-benzylidene-5-isopropylsulfonyl-6-methoxy-isoindolin-2-yl]phenol 2-[(1E)-1-benzylidene-5-isopropy…

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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)	5.04	8.93	-13.33	1	5	0	67	435.545	5	↓ MOL2 SDF SMILES Flexibase

39499058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-2-(2-hydroxyphenyl)-6-isopropylsulfonyl-isoindolin-5-ol (3E)-3-benzylidene-2-(2-hydroxyp…

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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)	4.77	7.09	-16.1	2	5	0	78	421.518	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	7.85	-49.01	1	5	-1	81	420.51	4	↓ MOL2 SDF SMILES Flexibase

39499061

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Popular Name: 2-[(1E)-1-benzylidene-5,6-bis(isopropylsulfonyl)isoindolin-2-yl]phenol 2-[(1E)-1-benzylidene-5,6-bis(is…

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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)	5.03	9.4	-21.15	1	6	0	92	511.665	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 607080
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 = 607080 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=607080&filter.purchasability=annotated

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<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": "607080"        

    });
</script>

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