ZINC 12

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ZINC Item

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62852228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-[3-[(2S)-2-methyl-1-piperidyl]propyl]piperidine-3-carboxamide (3S)-3-ethyl-N-[3-[(2S)-2-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)	2.07	6.94	-80.59	4	4	2	50	297.487	6	↓ MOL2 SDF SMILES Flexibase

62852229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-[3-[(2S)-2-methyl-1-piperidyl]propyl]piperidine-3-carboxamide (3R)-3-ethyl-N-[3-[(2S)-2-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)	2.07	6.98	-81.04	4	4	2	50	297.487	6	↓ MOL2 SDF SMILES Flexibase

62852230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-[3-[(2R)-2-methyl-1-piperidyl]propyl]piperidine-3-carboxamide (3R)-3-methyl-N-[3-[(2R)-2-methy…

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)	1.74	6.54	-79.67	4	4	2	50	283.46	5	↓ MOL2 SDF SMILES Flexibase

62852231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-[3-[(2S)-2-methyl-1-piperidyl]propyl]piperidine-3-carboxamide (3R)-3-methyl-N-[3-[(2S)-2-methy…

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)	1.74	6.54	-79.8	4	4	2	50	283.46	5	↓ MOL2 SDF SMILES Flexibase

62853330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-[3-(1-piperidyl)propyl]piperidine-3-carboxamide (3S)-3-ethyl-N-[3-(1-piperidyl)p…

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)	1.74	6.45	-81.93	4	4	2	50	283.46	6	↓ MOL2 SDF SMILES Flexibase

62853331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-[3-(1-piperidyl)propyl]piperidine-3-carboxamide (3R)-3-ethyl-N-[3-(1-piperidyl)p…

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)	1.74	6.5	-82.19	4	4	2	50	283.46	6	↓ MOL2 SDF SMILES Flexibase

62853332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-[3-(1-piperidyl)propyl]piperidine-3-carboxamide (3S)-3-methyl-N-[3-(1-piperidyl)…

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)	1.41	6.06	-81.13	4	4	2	50	269.433	5	↓ MOL2 SDF SMILES Flexibase

62853333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-[3-(1-piperidyl)propyl]piperidine-3-carboxamide (3R)-3-methyl-N-[3-(1-piperidyl)…

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)	1.41	6.06	-81.13	4	4	2	50	269.433	5	↓ MOL2 SDF SMILES Flexibase

62853334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[3-(1-piperidyl)propyl]-3-propyl-piperidine-3-carboxamide (3S)-N-[3-(1-piperidyl)propyl]-3…

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)	2.30	7.22	-82.47	4	4	2	50	297.487	7	↓ MOL2 SDF SMILES Flexibase

62853335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[3-(1-piperidyl)propyl]-3-propyl-piperidine-3-carboxamide (3R)-N-[3-(1-piperidyl)propyl]-3…

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)	2.30	7.26	-82.74	4	4	2	50	297.487	7	↓ MOL2 SDF SMILES Flexibase

62858016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-[(2R)-2-methyl-3-(1-piperidyl)propyl]piperidine-3-carboxamide (3S)-3-ethyl-N-[(2R)-2-methyl-3-…

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)	2.22	7.24	-81.12	4	4	2	50	297.487	6	↓ MOL2 SDF SMILES Flexibase

62858017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-[(2R)-2-methyl-3-(1-piperidyl)propyl]piperidine-3-carboxamide (3R)-3-ethyl-N-[(2R)-2-methyl-3-…

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)	2.22	7.31	-80.56	4	4	2	50	297.487	6	↓ MOL2 SDF SMILES Flexibase

62858018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-[(2S)-2-methyl-3-(1-piperidyl)propyl]piperidine-3-carboxamide (3S)-3-ethyl-N-[(2S)-2-methyl-3-…

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)	2.22	7.24	-80.36	4	4	2	50	297.487	6	↓ MOL2 SDF SMILES Flexibase

62858019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-[(2S)-2-methyl-3-(1-piperidyl)propyl]piperidine-3-carboxamide (3R)-3-ethyl-N-[(2S)-2-methyl-3-…

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)	2.22	7.28	-81.54	4	4	2	50	297.487	6	↓ MOL2 SDF SMILES Flexibase

62858020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-[(2S)-2-methyl-3-(1-piperidyl)propyl]piperidine-3-carboxamide (3R)-3-methyl-N-[(2S)-2-methyl-3…

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)	1.88	6.87	-80.21	4	4	2	50	283.46	5	↓ MOL2 SDF SMILES Flexibase

62858021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-[(2R)-2-methyl-3-(1-piperidyl)propyl]piperidine-3-carboxamide (3R)-3-methyl-N-[(2R)-2-methyl-3…

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)	1.88	6.85	-79.62	4	4	2	50	283.46	5	↓ MOL2 SDF SMILES Flexibase

62858022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-[(2S)-2-methyl-3-(1-piperidyl)propyl]piperidine-3-carboxamide (3S)-3-methyl-N-[(2S)-2-methyl-3…

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)	1.88	6.87	-79.61	4	4	2	50	283.46	5	↓ MOL2 SDF SMILES Flexibase

62858023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-[(2R)-2-methyl-3-(1-piperidyl)propyl]piperidine-3-carboxamide (3S)-3-methyl-N-[(2R)-2-methyl-3…

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)	1.88	6.85	-80.2	4	4	2	50	283.46	5	↓ MOL2 SDF SMILES Flexibase

62859372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-[3-(4-methyl-1-piperidyl)propyl]piperidine-3-carboxamide (3S)-3-ethyl-N-[3-(4-methyl-1-pi…

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)	1.98	7.07	-83.19	4	4	2	50	297.487	6	↓ MOL2 SDF SMILES Flexibase

62859373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-[3-(4-methyl-1-piperidyl)propyl]piperidine-3-carboxamide (3R)-3-ethyl-N-[3-(4-methyl-1-pi…

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)	1.98	7.12	-83.4	4	4	2	50	297.487	6	↓ MOL2 SDF SMILES Flexibase

62859374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-N-[3-(4-methyl-1-piperidyl)propyl]piperidine-3-carboxamide (3R)-3-methyl-N-[3-(4-methyl-1-p…

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)	1.65	6.68	-82.31	4	4	2	50	283.46	5	↓ MOL2 SDF SMILES Flexibase

62859375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-[3-(4-methyl-1-piperidyl)propyl]piperidine-3-carboxamide (3S)-3-methyl-N-[3-(4-methyl-1-p…

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)	1.65	6.68	-82.32	4	4	2	50	283.46	5	↓ MOL2 SDF SMILES Flexibase

41997389

Analogs

41997391
42043482
42043484
29631594
29631596

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N3-[3-(4-methyl-1-piperidyl)propyl]piperidine-1,3-dicarboxamide (3R)-N3-[3-(4-methyl-1-piperidyl…

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)	0.95	4.66	-43.44	4	6	1	80	311.45	5	↓ MOL2 SDF SMILES Flexibase

41997391

Analogs

42043482
42043484
41997389
29631594
29631596

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N3-[3-(4-methyl-1-piperidyl)propyl]piperidine-1,3-dicarboxamide (3S)-N3-[3-(4-methyl-1-piperidyl…

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)	0.95	4.67	-43.54	4	6	1	80	311.45	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38557
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 = 38557 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38557&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": "38557"        

    });
</script>

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