ZINC 12

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ZINC Item

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22661043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2,4-dimethylphenyl)-oxo-BLAHyl]sulfanylacetyl]piperidine-4-carboxamide 1-[2-[(2,4-dimethylphenyl)-oxo-B…

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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)	3.55	10.86	-25.77	2	7	0	98	496.658	5	↓ MOL2 SDF SMILES Flexibase

13256594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(3,4-dimethylphenyl)-oxo-BLAHyl]sulfanylacetyl]piperidine-3-carboxylic (3R)-1-[2-[(3,4-dimethylphenyl)-…

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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)	4.07	13.5	-60.48	0	7	-1	95	496.634	5	↓ MOL2 SDF SMILES Flexibase

13256595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(3,4-dimethylphenyl)-oxo-BLAHyl]sulfanylacetyl]piperidine-3-carboxylic (3S)-1-[2-[(3,4-dimethylphenyl)-…

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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)	4.07	13.49	-60.52	0	7	-1	95	496.634	5	↓ MOL2 SDF SMILES Flexibase

13256597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(3,4-dimethylphenyl)-oxo-BLAHyl]sulfanylacetyl]piperidine-2-carboxylic (2R)-1-[2-[(3,4-dimethylphenyl)-…

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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)	2.73	14.43	-69.7	0	7	-1	95	496.634	5	↓ MOL2 SDF SMILES Flexibase

13256598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(3,4-dimethylphenyl)-oxo-BLAHyl]sulfanylacetyl]piperidine-2-carboxylic (2S)-1-[2-[(3,4-dimethylphenyl)-…

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)	2.73	14.49	-69.97	0	7	-1	95	496.634	5	↓ MOL2 SDF SMILES Flexibase

13414962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(o-tolyl-oxo-BLAHyl)sulfanylacetyl]piperidine-3-carboxylic (3R)-1-[2-(o-tolyl-oxo-BLAHyl)su…

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)	3.64	13.13	-60.42	0	7	-1	95	482.607	5	↓ MOL2 SDF SMILES Flexibase

13414965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(o-tolyl-oxo-BLAHyl)sulfanylacetyl]piperidine-3-carboxylic (3S)-1-[2-(o-tolyl-oxo-BLAHyl)su…

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)	3.64	13.24	-60.62	0	7	-1	95	482.607	5	↓ MOL2 SDF SMILES Flexibase

13414972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-(o-tolyl-oxo-BLAHyl)sulfanylacetyl]piperidine-2-carboxylic (2R)-1-[2-(o-tolyl-oxo-BLAHyl)su…

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)	2.31	14.16	-69.57	0	7	-1	95	482.607	5	↓ MOL2 SDF SMILES Flexibase

13414974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-(o-tolyl-oxo-BLAHyl)sulfanylacetyl]piperidine-2-carboxylic (2S)-1-[2-(o-tolyl-oxo-BLAHyl)su…

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)	2.31	14.09	-69.31	0	7	-1	95	482.607	5	↓ MOL2 SDF SMILES Flexibase

13415111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[oxo-(p-tolyl)BLAHyl]sulfanylacetyl]piperidine-3-carboxylic (3R)-1-[2-[oxo-(p-tolyl)BLAHyl]s…

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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)	3.48	12.94	-60.21	0	7	-1	95	482.607	5	↓ MOL2 SDF SMILES Flexibase

13415114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[oxo-(p-tolyl)BLAHyl]sulfanylacetyl]piperidine-3-carboxylic (3S)-1-[2-[oxo-(p-tolyl)BLAHyl]s…

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)	3.48	12.95	-60.17	0	7	-1	95	482.607	5	↓ MOL2 SDF SMILES Flexibase

13415122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[oxo-(p-tolyl)BLAHyl]sulfanylacetyl]piperidine-2-carboxylic (2R)-1-[2-[oxo-(p-tolyl)BLAHyl]s…

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)	2.15	13.89	-69.22	0	7	-1	95	482.607	5	↓ MOL2 SDF SMILES Flexibase

13415125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[oxo-(p-tolyl)BLAHyl]sulfanylacetyl]piperidine-2-carboxylic (2S)-1-[2-[oxo-(p-tolyl)BLAHyl]s…

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)	2.15	13.98	-69.51	0	7	-1	95	482.607	5	↓ MOL2 SDF SMILES Flexibase

13415355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(4-methoxyphenyl)-oxo-BLAHyl]sulfanylacetyl]piperidine-3-carboxylic (3R)-1-[2-[(4-methoxyphenyl)-oxo…

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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)	3.09	11.56	-60.37	0	8	-1	105	498.606	6	↓ MOL2 SDF SMILES Flexibase

13415359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(4-methoxyphenyl)-oxo-BLAHyl]sulfanylacetyl]piperidine-3-carboxylic (3S)-1-[2-[(4-methoxyphenyl)-oxo…

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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	11.57	-60.49	0	8	-1	105	498.606	6	↓ MOL2 SDF SMILES Flexibase

13415365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(4-methoxyphenyl)-oxo-BLAHyl]sulfanylacetyl]piperidine-2-carboxylic (2R)-1-[2-[(4-methoxyphenyl)-oxo…

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)	1.75	12.43	-69.22	0	8	-1	105	498.606	6	↓ MOL2 SDF SMILES Flexibase

13415367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(4-methoxyphenyl)-oxo-BLAHyl]sulfanylacetyl]piperidine-2-carboxylic (2S)-1-[2-[(4-methoxyphenyl)-oxo…

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)	1.75	12.59	-69.75	0	8	-1	105	498.606	6	↓ MOL2 SDF SMILES Flexibase

13415471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(3-methoxyphenyl)-oxo-BLAHyl]sulfanylacetyl]piperidine-3-carboxylic (3R)-1-[2-[(3-methoxyphenyl)-oxo…

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)	3.28	11.57	-61.93	0	8	-1	105	498.606	6	↓ MOL2 SDF SMILES Flexibase

13415475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(3-methoxyphenyl)-oxo-BLAHyl]sulfanylacetyl]piperidine-3-carboxylic (3S)-1-[2-[(3-methoxyphenyl)-oxo…

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)	3.28	11.6	-62.2	0	8	-1	105	498.606	6	↓ MOL2 SDF SMILES Flexibase

13415481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(3-methoxyphenyl)-oxo-BLAHyl]sulfanylacetyl]piperidine-2-carboxylic (2R)-1-[2-[(3-methoxyphenyl)-oxo…

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)	1.94	12.52	-71.06	0	8	-1	105	498.606	6	↓ MOL2 SDF SMILES Flexibase

13415484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(3-methoxyphenyl)-oxo-BLAHyl]sulfanylacetyl]piperidine-2-carboxylic (2S)-1-[2-[(3-methoxyphenyl)-oxo…

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)	1.94	12.58	-71.55	0	8	-1	105	498.606	6	↓ MOL2 SDF SMILES Flexibase

13415639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(oxo-phenyl-BLAHyl)sulfanylacetyl]piperidine-3-carboxylic (3R)-1-[2-(oxo-phenyl-BLAHyl)sul…

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)	3.03	12.28	-60.39	0	7	-1	95	468.58	5	↓ MOL2 SDF SMILES Flexibase

13415642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(oxo-phenyl-BLAHyl)sulfanylacetyl]piperidine-3-carboxylic (3S)-1-[2-(oxo-phenyl-BLAHyl)sul…

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)	3.03	12.29	-60.34	0	7	-1	95	468.58	5	↓ MOL2 SDF SMILES Flexibase

13415651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-(oxo-phenyl-BLAHyl)sulfanylacetyl]piperidine-2-carboxylic (2S)-1-[2-(oxo-phenyl-BLAHyl)sul…

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)	1.70	13.19	-69.17	0	7	-1	95	468.58	5	↓ MOL2 SDF SMILES Flexibase

13415655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-(oxo-phenyl-BLAHyl)sulfanylacetyl]piperidine-2-carboxylic (2R)-1-[2-(oxo-phenyl-BLAHyl)sul…

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)	1.70	13.29	-69.63	0	7	-1	95	468.58	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 98191
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 = 98191 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=98191&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": "98191"        

    });
</script>

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