ZINC 12

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	6.51	-13.04	1	5	66	316.332	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.63	6.54	-13.61	1	5	66	316.332	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.63	6.51	-12.89	1	5	66	316.332	4	↓ MOL2 SDF SMILES Flexibase

12539316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4…

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)	1.97	8.44	-11.88	1	5	0	66	346.814	4	↓ MOL2 SDF SMILES Flexibase

12854600

Analogs

12854604
23055114
23055115
24115341
24115346

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(p-tolylmethyl)pentanamide (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4…

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)	3.10	11.12	-10.35	1	5	0	66	368.477	6	↓ MOL2 SDF SMILES Flexibase

12854604

Analogs

23055114
23055115
24115341
24115346
24140298

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(p-tolylmethyl)pentanamide (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4…

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)	3.10	9.99	-10.24	1	5	0	66	368.477	6	↓ MOL2 SDF SMILES Flexibase

23040615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,4-dimethylphenyl)methyl]-N,4-di (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	3.72	13.85	-12.86	0	5	0	58	396.531	6	↓ MOL2 SDF SMILES Flexibase

23040616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,4-dimethylphenyl)methyl]-N,4-di (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	3.72	11.99	-14.01	0	5	0	58	396.531	6	↓ MOL2 SDF SMILES Flexibase

23042734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzyl-N,4-dimethyl-pentanamide (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	2.90	12.06	-13.96	0	5	0	58	368.477	6	↓ MOL2 SDF SMILES Flexibase

23042735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzyl-N,4-dimethyl-pentanamide (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	2.90	11.12	-13.85	0	5	0	58	368.477	6	↓ MOL2 SDF SMILES Flexibase

14013987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzyl-N-tert-butyl-acetamide 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a…

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)	2.44	9.79	-12.82	0	5	0	58	354.45	5	↓ MOL2 SDF SMILES Flexibase

69119288

Analogs

23651375
23651377

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-4-me (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	3.84	10.64	-13.61	1	5	0	66	402.922	6	↓ MOL2 SDF SMILES Flexibase

69119294

Analogs

23651375
23651377

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-4-me (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	3.84	11.18	-14.09	1	5	0	66	402.922	6	↓ MOL2 SDF SMILES Flexibase

69175176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-4-me (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	3.89	10.73	-11.7	1	5	0	66	402.922	6	↓ MOL2 SDF SMILES Flexibase

69175179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-4-me (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	3.89	11.76	-11.37	1	5	0	66	402.922	6	↓ MOL2 SDF SMILES Flexibase

69178374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-(4-bromophenyl)ethyl]-4-met (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	4.02	10.83	-11.68	1	5	0	66	447.373	6	↓ MOL2 SDF SMILES Flexibase

69178378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-(4-bromophenyl)ethyl]-4-met (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	4.02	11.86	-11.35	1	5	0	66	447.373	6	↓ MOL2 SDF SMILES Flexibase

69190249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-(2-bromophenyl)ethyl]-4-met (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	3.97	10.72	-13.55	1	5	0	66	447.373	6	↓ MOL2 SDF SMILES Flexibase

69190252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-(2-bromophenyl)ethyl]-4-met (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	3.97	11.74	-13.28	1	5	0	66	447.373	6	↓ MOL2 SDF SMILES Flexibase

67071221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(3-nitrophenyl)methyl]pen (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	2.59	10.05	-16	1	8	0	112	399.447	7	↓ MOL2 SDF SMILES Flexibase

67071223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(3-nitrophenyl)methyl]pen (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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)	2.59	11.12	-15.78	1	8	0	112	399.447	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 104774
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 = 104774 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=104774&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": "104774"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

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

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

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

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results