ZINC 12

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ZINC Item

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61700817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-nitro-aniline 4-methyl-N-[[(1R,5S)-8-methyl-8-…

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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)	3.31	9.19	-41.35	2	5	1	62	290.387	4	↓ MOL2 SDF SMILES Flexibase

52857413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]benzonitrile 5-chloro-2-[[(1R,5S)-8-methyl-8-…

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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	8.79	-37.98	2	3	1	40	290.818	3	↓ MOL2 SDF SMILES Flexibase

52903879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]benzonitrile 2-chloro-6-[[(1R,5S)-8-methyl-8-…

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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)	3.31	8.69	-39.22	2	3	1	40	290.818	3	↓ MOL2 SDF SMILES Flexibase

62785342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]benzonitrile 4-chloro-2-[[(1R,5S)-8-methyl-8-…

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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	8.79	-35.94	2	3	1	40	290.818	3	↓ MOL2 SDF SMILES Flexibase

62790988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]benzonitrile 3-chloro-4-[[(1R,5S)-8-methyl-8-…

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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	8.86	-39.97	2	3	1	40	290.818	3	↓ MOL2 SDF SMILES Flexibase

38019264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-methylsulfonyl-aniline N-[[(1S,5R)-8-methyl-8-azabicycl…

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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)	2.24	5.87	-42.56	2	4	1	51	309.455	4	↓ MOL2 SDF SMILES Flexibase

38019265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]benzenesulfonamide 4-[[(1S,5R)-8-methyl-8-azabicycl…

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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)	1.67	2.83	-44.06	4	5	1	77	310.443	4	↓ MOL2 SDF SMILES Flexibase

38019266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]benzenesulfonamide 2-[[(1S,5R)-8-methyl-8-azabicycl…

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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)	1.62	3.2	-41.46	4	5	1	77	310.443	4	↓ MOL2 SDF SMILES Flexibase

38019267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-nitro-aniline N-[[(1S,5R)-8-methyl-8-azabicycl…

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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)	2.91	8.57	-41.55	2	5	1	62	276.36	4	↓ MOL2 SDF SMILES Flexibase

38019282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]benzonitrile 3-fluoro-4-[[(1S,5R)-8-methyl-8-…

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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)	2.82	8.38	-40.25	2	3	1	40	274.363	3	↓ MOL2 SDF SMILES Flexibase

38019283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-nitro-aniline 3-fluoro-N-[[(1S,5R)-8-methyl-8-…

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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)	3.00	8.89	-41.89	2	5	1	62	294.35	4	↓ MOL2 SDF SMILES Flexibase

38019285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5-nitro-aniline 3-fluoro-N-[[(1S,5R)-8-methyl-8-…

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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)	3.03	8.64	-41.36	2	5	1	62	294.35	4	↓ MOL2 SDF SMILES Flexibase

38019288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4-methylsulfonyl-aniline N-[[(1S,5R)-8-methyl-8-azabicycl…

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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)	1.84	5.41	-43.84	2	4	1	51	309.455	4	↓ MOL2 SDF SMILES Flexibase

38019313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-nitro-aniline N-[[(1S,5R)-8-methyl-8-azabicycl…

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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)	2.89	8.82	-39.17	2	5	1	62	276.36	4	↓ MOL2 SDF SMILES Flexibase

38019314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-nitro-aniline 4-chloro-N-[[(1S,5R)-8-methyl-8-…

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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)	3.54	9.34	-40.2	2	5	1	62	310.805	4	↓ MOL2 SDF SMILES Flexibase

38019318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4-nitro-aniline 2-fluoro-N-[[(1S,5R)-8-methyl-8-…

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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)	3.03	8.67	-43.48	2	5	1	62	294.35	4	↓ MOL2 SDF SMILES Flexibase

38019321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4-nitro-aniline 2-methyl-N-[[(1R,5S)-8-methyl-8-…

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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)	3.31	9.34	-44.64	2	5	1	62	290.387	4	↓ MOL2 SDF SMILES Flexibase

38019323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-nitro-aniline 4-methyl-N-[[(1R,5S)-8-methyl-8-…

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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)	3.31	9.47	-39.08	2	5	1	62	290.387	4	↓ MOL2 SDF SMILES Flexibase

38019324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]benzonitrile 2-[[(1S,5R)-8-methyl-8-azabicycl…

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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)	2.68	8.28	-36.49	2	3	1	40	256.373	3	↓ MOL2 SDF SMILES Flexibase

38019325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]benzonitrile 4-[[(1S,5R)-8-methyl-8-azabicycl…

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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)	2.73	8.28	-40.34	2	3	1	40	256.373	3	↓ MOL2 SDF SMILES Flexibase

38019326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-4-nitro-aniline 3-methyl-N-[[(1R,5S)-8-methyl-8-…

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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)	3.31	9.18	-43.71	2	5	1	62	290.387	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5573
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 = 5573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5573&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": "5573"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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