ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20242125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-(o-tolylmethyl)-oxo-BLAHone [(3S,5R)-3,5-dimethylpiperidine-…

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)	4.98	13.53	-33.79	0	5	0	58	486.637	3	↓ MOL2 SDF SMILES Flexibase

20242128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-(o-tolylmethyl)-oxo-BLAHone [(3S,5S)-3,5-dimethylpiperidine-…

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)	4.98	13.43	-30.64	0	5	0	58	486.637	3	↓ MOL2 SDF SMILES Flexibase

20242130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolylmethyl-oxo-(piperidine-1-carbonyl)BLAHone o-tolylmethyl-oxo-(piperidine-1-…

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)	4.27	11.95	-29.01	0	5	0	58	458.583	3	↓ MOL2 SDF SMILES Flexibase

20242132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolylmethyl-oxo-(piperidine-1-carbonyl)BLAHone o-tolylmethyl-oxo-(piperidine-1-…

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)	4.27	12.36	-32.17	0	5	0	58	458.583	3	↓ MOL2 SDF SMILES Flexibase

20242229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-oxo-BLAHone (4-chlorophenyl)methyl-[(3R,5R)-…

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)	5.26	13.59	-28.63	0	5	0	58	507.055	3	↓ MOL2 SDF SMILES Flexibase

20242230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-oxo-BLAHone (4-chlorophenyl)methyl-[(3R,5S)-…

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)	5.26	13.29	-29.46	0	5	0	58	507.055	3	↓ MOL2 SDF SMILES Flexibase

20242233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-oxo-BLAHone (4-chlorophenyl)methyl-[(3S,5S)-…

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)	5.26	13.57	-29.13	0	5	0	58	507.055	3	↓ MOL2 SDF SMILES Flexibase

20242352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-[(2-fluorophenyl)methyl]-oxo-BLAHone [(3R,5R)-3,5-dimethylpiperidine-…

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)	4.70	12.89	-31.24	0	5	0	58	490.6	3	↓ MOL2 SDF SMILES Flexibase

20242354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-[(2-fluorophenyl)methyl]-oxo-BLAHone [(3R,5S)-3,5-dimethylpiperidine-…

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)	4.70	12.85	-34.44	0	5	0	58	490.6	3	↓ MOL2 SDF SMILES Flexibase

20242357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-[(2-fluorophenyl)methyl]-oxo-BLAHone [(3S,5S)-3,5-dimethylpiperidine-…

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)	4.70	12.91	-29.78	0	5	0	58	490.6	3	↓ MOL2 SDF SMILES Flexibase

20242457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-[(2R)-2-methylpiperidine-1-carbonyl]-oxo-BLAHone (4-fluorophenyl)methyl-[(2R)-2-m…

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)	4.36	12.29	-28.78	0	5	0	58	476.573	3	↓ MOL2 SDF SMILES Flexibase

20242459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-[(2S)-2-methylpiperidine-1-carbonyl]-oxo-BLAHone (4-fluorophenyl)methyl-[(2S)-2-m…

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)	4.36	12.27	-28	0	5	0	58	476.573	3	↓ MOL2 SDF SMILES Flexibase

20242461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-[(2R)-2-methylpiperidine-1-carbonyl]-oxo-BLAHone (4-fluorophenyl)methyl-[(2R)-2-m…

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)	4.36	12.25	-29.38	0	5	0	58	476.573	3	↓ MOL2 SDF SMILES Flexibase

20242463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-[(2S)-2-methylpiperidine-1-carbonyl]-oxo-BLAHone (4-fluorophenyl)methyl-[(2S)-2-m…

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)	4.36	12.28	-28.25	0	5	0	58	476.573	3	↓ MOL2 SDF SMILES Flexibase

20242481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-[(4-fluorophenyl)methyl]-oxo-BLAHone [(3R,5R)-3,5-dimethylpiperidine-…

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)	4.75	13.14	-28.9	0	5	0	58	490.6	3	↓ MOL2 SDF SMILES Flexibase

20242483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-[(4-fluorophenyl)methyl]-oxo-BLAHone [(3R,5S)-3,5-dimethylpiperidine-…

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)	4.75	12.84	-29.73	0	5	0	58	490.6	3	↓ MOL2 SDF SMILES Flexibase

20242486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-[(4-fluorophenyl)methyl]-oxo-BLAHone [(3S,5S)-3,5-dimethylpiperidine-…

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)	4.75	13.12	-29.45	0	5	0	58	490.6	3	↓ MOL2 SDF SMILES Flexibase

20242488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-oxo-(piperidine-1-carbonyl)BLAHone (4-fluorophenyl)methyl-oxo-(pipe…

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)	4.03	11.7	-29.47	0	5	0	58	462.546	3	↓ MOL2 SDF SMILES Flexibase

20242490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-oxo-(piperidine-1-carbonyl)BLAHone (4-fluorophenyl)methyl-oxo-(pipe…

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)	4.03	11.66	-30.04	0	5	0	58	462.546	3	↓ MOL2 SDF SMILES Flexibase

20242627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)methyl-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-oxo-BLAHone (2,5-dimethylphenyl)methyl-[(3S,…

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)	5.41	14.08	-34.15	0	5	0	58	500.664	3	↓ MOL2 SDF SMILES Flexibase

20242630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)methyl-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-oxo-BLAHone (2,5-dimethylphenyl)methyl-[(3S,…

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)	5.41	13.84	-31.87	0	5	0	58	500.664	3	↓ MOL2 SDF SMILES Flexibase

20242737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-oxo-(piperidine-1-carbonyl)BLAHone benzyl-oxo-(piperidine-1-carbony…

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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)	3.87	11.6	-32.1	0	5	0	58	444.556	3	↓ MOL2 SDF SMILES Flexibase

20242739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-oxo-(piperidine-1-carbonyl)BLAHone benzyl-oxo-(piperidine-1-carbony…

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)	3.87	11.59	-32.62	0	5	0	58	444.556	3	↓ MOL2 SDF SMILES Flexibase

13795563

Analogs

8597777
8597846

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)methyl-(4-methylpiperidine-1-carbonyl)-oxo-BLAHone (2,5-dimethylphenyl)methyl-(4-me…

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)	4.93	13.47	-29.03	0	5	0	58	486.637	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 70065
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 = 70065 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=70065&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": "70065"        

    });
</script>

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