ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53459484

Analogs

39639528
39639527
39639484
39639483
39636749

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-fluorobenzoyl)-N-[(2-fluorophenyl)methyl]-N-methyl-piperidine-3-carboxamide (3R)-1-(4-fluorobenzoyl)-N-[(2-f…

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)	2.71	10.32	-13.18	0	4	0	41	372.415	4	↓ MOL2 SDF SMILES Flexibase

53459486

Analogs

39639528
39639527
39639484
39639483
39636749

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-fluorobenzoyl)-N-[(2-fluorophenyl)methyl]-N-methyl-piperidine-3-carboxamide (3S)-1-(4-fluorobenzoyl)-N-[(2-f…

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)	2.71	10.39	-13.32	0	4	0	41	372.415	4	↓ MOL2 SDF SMILES Flexibase

53464224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-fluorobenzoyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-piperidine-3-carboxamide (3R)-1-(4-fluorobenzoyl)-N-[(4-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)	2.65	9.59	-11.49	0	5	0	50	384.451	5	↓ MOL2 SDF SMILES Flexibase

53464226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-fluorobenzoyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-piperidine-3-carboxamide (3S)-1-(4-fluorobenzoyl)-N-[(4-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)	2.65	9.65	-11.88	0	5	0	50	384.451	5	↓ MOL2 SDF SMILES Flexibase

12678390

Analogs

39636705
39636706
39636707
39636708

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-chlorobenzoyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (3R)-1-(4-chlorobenzoyl)-N-[(1R)…

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)	4.29	10.78	-10.79	1	4	0	49	438.877	5	↓ MOL2 SDF SMILES Flexibase

12678397

Analogs

39636707
39636708

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-chlorobenzoyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (3R)-1-(4-chlorobenzoyl)-N-[(1S)…

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)	4.29	10.79	-10.8	1	4	0	49	438.877	5	↓ MOL2 SDF SMILES Flexibase

12678402

Analogs

39636707
39636708

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-chlorobenzoyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (3S)-1-(4-chlorobenzoyl)-N-[(1R)…

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)	4.29	10.81	-10.84	1	4	0	49	438.877	5	↓ MOL2 SDF SMILES Flexibase

12678407

Analogs

39636705
39636706
39636707
39636708

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (3S)-1-(4-chlorobenzoyl)-N-[(1S)…

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)	4.29	10.82	-10.86	1	4	0	49	438.877	5	↓ MOL2 SDF SMILES Flexibase

14252239

Analogs

14252243
35526763
35526764
39634359
39634360

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-fluorobenzoyl)-N-[(3-fluoro-4-methyl-phenyl)methyl]piperidine-3-carboxamide (3R)-1-(4-fluorobenzoyl)-N-[(3-f…

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)	2.89	9.21	-11	1	4	0	49	372.415	4	↓ MOL2 SDF SMILES Flexibase

14252243

Analogs

35526763
35526764
39634277
39634278
39634359

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-fluorobenzoyl)-N-[(3-fluoro-4-methyl-phenyl)methyl]piperidine-3-carboxamide (3S)-1-(4-fluorobenzoyl)-N-[(3-f…

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)	2.89	9.2	-10.97	1	4	0	49	372.415	4	↓ MOL2 SDF SMILES Flexibase

14573573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-chlorobenzoyl)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-3-carboxamide (3R)-1-(4-chlorobenzoyl)-N-[(1R)…

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)	4.24	10.93	-9.6	1	4	0	49	398.934	4	↓ MOL2 SDF SMILES Flexibase

14573574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-chlorobenzoyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-3-carboxamide (3R)-1-(4-chlorobenzoyl)-N-[(1S)…

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)	4.24	10.97	-9.86	1	4	0	49	398.934	4	↓ MOL2 SDF SMILES Flexibase

14573575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-chlorobenzoyl)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-3-carboxamide (3S)-1-(4-chlorobenzoyl)-N-[(1R)…

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)	4.24	10.95	-9.65	1	4	0	49	398.934	4	↓ MOL2 SDF SMILES Flexibase

14573576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-3-carboxamide (3S)-1-(4-chlorobenzoyl)-N-[(1S)…

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)	4.24	10.92	-9.77	1	4	0	49	398.934	4	↓ MOL2 SDF SMILES Flexibase

14575314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-chlorobenzoyl)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]piperidine-3-carboxamide (3R)-1-(4-chlorobenzoyl)-N-[(1R)…

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)	3.68	9.9	-11.99	1	4	0	49	406.86	4	↓ MOL2 SDF SMILES Flexibase

14575315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]piperidine-3-carboxamide (3R)-1-(4-chlorobenzoyl)-N-[(1S)…

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)	3.68	9.88	-11.65	1	4	0	49	406.86	4	↓ MOL2 SDF SMILES Flexibase

14575316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-chlorobenzoyl)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]piperidine-3-carboxamide (3S)-1-(4-chlorobenzoyl)-N-[(1R)…

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)	3.68	9.92	-11.7	1	4	0	49	406.86	4	↓ MOL2 SDF SMILES Flexibase

14575317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]piperidine-3-carboxamide (3S)-1-(4-chlorobenzoyl)-N-[(1S)…

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)	3.68	9.92	-11.71	1	4	0	49	406.86	4	↓ MOL2 SDF SMILES Flexibase

14804221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-chlorobenzoyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide (3R)-1-(4-chlorobenzoyl)-N-[[2-(…

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)	2.13	7.88	-18.89	1	7	0	87	463.987	6	↓ MOL2 SDF SMILES Flexibase

14804223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-chlorobenzoyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide (3S)-1-(4-chlorobenzoyl)-N-[[2-(…

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)	2.13	7.86	-18.84	1	7	0	87	463.987	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 51400
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 = 51400 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=51400&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": "51400"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results