ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11997608

Analogs

11997611
12005178
11838610
11838612

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)-1-piperidyl]methyl]piperidin-2-one (3S)-1-[(4-fluorophenyl)methyl]-…

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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)	1.23	-2.74	-33.16	3	5	1	65	351.442	5	↓ MOL2 SDF SMILES Flexibase

11997611

Analogs

12005178
11997608
11838610

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)-1-piperidyl]methyl]piperidin-2-one (3R)-1-[(4-fluorophenyl)methyl]-…

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)	1.23	-2.81	-39.54	3	5	1	65	351.442	5	↓ MOL2 SDF SMILES Flexibase

12225414

Analogs

12225419
12433041
12433043
12463551
12463555

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1-piperidylmethyl)piperidin-2-one (3R)-1-[(2,3-difluorophenyl)meth…

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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)	2.06	0.1	-29.02	2	4	1	45	339.406	4	↓ MOL2 SDF SMILES Flexibase

12225419

Analogs

12463551
12463555
11767904
11767907

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1-piperidylmethyl)piperidin-2-one (3S)-1-[(2,3-difluorophenyl)meth…

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)	2.06	0.13	-28.49	2	4	1	45	339.406	4	↓ MOL2 SDF SMILES Flexibase

67473471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2-fluoro-5-methoxy-phenyl)methyl]-3-hydroxy-3-[[4-(2-hydroxyethyl)-1-piperidyl]methyl]piper (3S)-1-[(2-fluoro-5-methoxy-phen…

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)	1.66	5.39	-33.59	3	6	1	74	395.495	7	↓ MOL2 SDF SMILES Flexibase

67473472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2-fluoro-5-methoxy-phenyl)methyl]-3-hydroxy-3-[[4-(2-hydroxyethyl)-1-piperidyl]methyl]piper (3R)-1-[(2-fluoro-5-methoxy-phen…

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)	1.66	5.17	-40.04	3	6	1	74	395.495	7	↓ MOL2 SDF SMILES Flexibase

67540311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2-fluoro-5-methoxy-phenyl)methyl]-3-hydroxy-3-[(4-methoxy-1-piperidyl)methyl]piperidin-2-on (3S)-1-[(2-fluoro-5-methoxy-phen…

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)	0.71	6.26	-39.33	2	6	1	63	381.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	4.46	-11.79	1	6	0	62	380.46	6	↓ MOL2 SDF SMILES Flexibase

67540312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2-fluoro-5-methoxy-phenyl)methyl]-3-hydroxy-3-[(4-methoxy-1-piperidyl)methyl]piperidin-2-on (3R)-1-[(2-fluoro-5-methoxy-phen…

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)	0.71	6.5	-31.96	2	6	1	63	381.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	5.51	-11.94	1	6	0	62	380.46	6	↓ MOL2 SDF SMILES Flexibase

67563178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4-ethyl-1-piperidyl)methyl]-1-[(2-fluoro-5-methoxy-phenyl)methyl]-3-hydroxy-piperidin-2-one (3R)-3-[(4-ethyl-1-piperidyl)met…

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	8.34	-37.01	2	5	1	54	379.496	6	↓ MOL2 SDF SMILES Flexibase

67563182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4-ethyl-1-piperidyl)methyl]-1-[(2-fluoro-5-methoxy-phenyl)methyl]-3-hydroxy-piperidin-2-one (3S)-3-[(4-ethyl-1-piperidyl)met…

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	8.35	-36.44	2	5	1	54	379.496	6	↓ MOL2 SDF SMILES Flexibase

67726559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[4-(dimethylamino)-1-piperidyl]methyl]-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-on (3S)-3-[[4-(dimethylamino)-1-pip…

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)	2.85	9.05	-40.74	2	5	1	48	388.576	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	10.88	-102.39	3	5	2	49	389.584	6	↓ MOL2 SDF SMILES Flexibase

67726562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[4-(dimethylamino)-1-piperidyl]methyl]-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-on (3R)-3-[[4-(dimethylamino)-1-pip…

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)	2.85	10.11	-32.83	2	5	1	48	388.576	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	11.13	-87.93	3	5	2	49	389.584	6	↓ MOL2 SDF SMILES Flexibase

67755201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-[(4-methyl-1-piperidyl)methyl]piperidin-2-one (3R)-3-hydroxy-1-[(4-isopropylph…

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)	3.58	10.46	-36.02	2	4	1	45	359.534	5	↓ MOL2 SDF SMILES Flexibase

67755203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-[(4-methyl-1-piperidyl)methyl]piperidin-2-one (3S)-3-hydroxy-1-[(4-isopropylph…

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)	3.58	10.48	-35.1	2	4	1	45	359.534	5	↓ MOL2 SDF SMILES Flexibase

67946908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)-1-piperidyl]methyl]-1-[(4-isopropylphenyl)methyl]pipe (3S)-3-hydroxy-3-[[4-hydroxy-4-(…

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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)	1.63	4.31	-39.25	4	6	1	85	391.532	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	2.5	-12.86	3	6	0	84	390.524	6	↓ MOL2 SDF SMILES Flexibase

67946909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)-1-piperidyl]methyl]-1-[(4-isopropylphenyl)methyl]pipe (3R)-3-hydroxy-3-[[4-hydroxy-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)	1.63	4.58	-38.25	4	6	1	85	391.532	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	2.76	-13.22	3	6	0	84	390.524	6	↓ MOL2 SDF SMILES Flexibase

67954445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-[[4-(methylamino)-1-piperidyl]methyl]piperidin-2-one (3S)-3-hydroxy-1-[(4-isopropylph…

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)	2.61	8.01	-36.12	3	5	1	60	374.549	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	9.03	-91.65	4	5	2	62	375.557	6	↓ MOL2 SDF SMILES Flexibase

67954447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-[[4-(methylamino)-1-piperidyl]methyl]piperidin-2-one (3R)-3-hydroxy-1-[(4-isopropylph…

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)	2.61	8.06	-36.49	3	5	1	60	374.549	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	9.06	-91.71	4	5	2	62	375.557	6	↓ MOL2 SDF SMILES Flexibase

67967681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[4-(aminomethyl)-1-piperidyl]methyl]-1-[(2-fluoro-5-methoxy-phenyl)methyl]-3-hydroxy-piperid (3S)-3-[[4-(aminomethyl)-1-piper…

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)	0.65	5.26	-105.95	5	6	2	82	381.492	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	3.44	-53.56	4	6	1	81	380.484	6	↓ MOL2 SDF SMILES Flexibase

67967684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[4-(aminomethyl)-1-piperidyl]methyl]-1-[(2-fluoro-5-methoxy-phenyl)methyl]-3-hydroxy-piperid (3R)-3-[[4-(aminomethyl)-1-piper…

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)	0.65	5.26	-104.79	5	6	2	82	381.492	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	3.42	-53.76	4	6	1	81	380.484	6	↓ MOL2 SDF SMILES Flexibase

67981658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-fluoro-1-piperidyl)methyl]-3-hydroxy-piperidin-2-one (3S)-1-[(2,3-dimethoxyphenyl)met…

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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)	1.43	7.93	-46.47	2	6	1	63	381.468	6	↓ MOL2 SDF SMILES Flexibase

67981659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-fluoro-1-piperidyl)methyl]-3-hydroxy-piperidin-2-one (3R)-1-[(2,3-dimethoxyphenyl)met…

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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)	1.43	7.9	-47.22	2	6	1	63	381.468	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68500
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 = 68500 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68500&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": "68500"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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