ZINC 12

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ZINC Item

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64542196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-ethyl-1-(piperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-ethyl-1-(piperidine-1-car…

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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)	1.87	7.73	-12.19	0	4	0	41	286.375	2	↓ MOL2 SDF SMILES Flexibase

64542197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-ethyl-1-(piperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-ethyl-1-(piperidine-1-car…

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)	1.87	8	-14.26	0	4	0	41	286.375	2	↓ MOL2 SDF SMILES Flexibase

64542218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-methyl-1-(4-methylpiperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-methyl-1-(4-methylpiperid…

Find On: PubMed — Wikipedia — Google

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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)	1.74	7.69	-12.11	0	4	0	41	286.375	1	↓ MOL2 SDF SMILES Flexibase

64542219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-methyl-1-(4-methylpiperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-methyl-1-(4-methylpiperid…

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	7.76	-14.16	0	4	0	41	286.375	1	↓ MOL2 SDF SMILES Flexibase

64542220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-methyl-1-(piperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-methyl-1-(piperidine-1-ca…

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)	1.50	6.86	-12.18	0	4	0	41	272.348	1	↓ MOL2 SDF SMILES Flexibase

64542221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-methyl-1-(piperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-methyl-1-(piperidine-1-ca…

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)	1.50	7.21	-14.5	0	4	0	41	272.348	1	↓ MOL2 SDF SMILES Flexibase

65169547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-ethyl-1-(4-methylpiperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-ethyl-1-(4-methylpiperidi…

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)	2.11	8.34	-12.05	0	4	0	41	300.402	2	↓ MOL2 SDF SMILES Flexibase

65169549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-ethyl-1-(4-methylpiperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-ethyl-1-(4-methylpiperidi…

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)	2.11	8.51	-13.87	0	4	0	41	300.402	2	↓ MOL2 SDF SMILES Flexibase

65169732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-methylpiperidine-1-carbonyl)-2-propyl-1,4-dihydroisoquinolin-3-one (1S)-1-(4-methylpiperidine-1-car…

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)	2.62	9.1	-11.96	0	4	0	41	314.429	3	↓ MOL2 SDF SMILES Flexibase

65169733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-methylpiperidine-1-carbonyl)-2-propyl-1,4-dihydroisoquinolin-3-one (1R)-1-(4-methylpiperidine-1-car…

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)	2.62	9.27	-13.95	0	4	0	41	314.429	3	↓ MOL2 SDF SMILES Flexibase

65169740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(piperidine-1-carbonyl)-2-propyl-1,4-dihydroisoquinolin-3-one (1S)-1-(piperidine-1-carbonyl)-2…

Find On: PubMed — Wikipedia — Google

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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)	2.38	8.51	-12.11	0	4	0	41	300.402	3	↓ MOL2 SDF SMILES Flexibase

65169741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(piperidine-1-carbonyl)-2-propyl-1,4-dihydroisoquinolin-3-one (1R)-1-(piperidine-1-carbonyl)-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)	2.38	8.75	-14.25	0	4	0	41	300.402	3	↓ MOL2 SDF SMILES Flexibase

65169914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-isopropyl-1-(4-methylpiperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-isopropyl-1-(4-methylpipe…

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)	2.41	9.12	-10.31	0	4	0	41	314.429	2	↓ MOL2 SDF SMILES Flexibase

65169916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-isopropyl-1-(4-methylpiperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-isopropyl-1-(4-methylpipe…

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)	2.41	9.25	-13.01	0	4	0	41	314.429	2	↓ MOL2 SDF SMILES Flexibase

65170067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-methyl-1-[(3R)-3-methylpiperidine-1-carbonyl]-1,4-dihydroisoquinolin-3-one (1S)-2-methyl-1-[(3R)-3-methylpi…

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	7.81	-12.35	0	4	0	41	286.375	1	↓ MOL2 SDF SMILES Flexibase

65170069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-methyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-1,4-dihydroisoquinolin-3-one (1S)-2-methyl-1-[(3S)-3-methylpi…

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	7.68	-12.25	0	4	0	41	286.375	1	↓ MOL2 SDF SMILES Flexibase

65170071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-methyl-1-[(3R)-3-methylpiperidine-1-carbonyl]-1,4-dihydroisoquinolin-3-one (1R)-2-methyl-1-[(3R)-3-methylpi…

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	7.71	-14.23	0	4	0	41	286.375	1	↓ MOL2 SDF SMILES Flexibase

65170072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-methyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-1,4-dihydroisoquinolin-3-one (1R)-2-methyl-1-[(3S)-3-methylpi…

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	7.76	-14.25	0	4	0	41	286.375	1	↓ MOL2 SDF SMILES Flexibase

65170374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(2-methoxyethyl)-1-[(3R)-3-methylpiperidine-1-carbonyl]-1,4-dihydroisoquinolin-3-one (1S)-2-(2-methoxyethyl)-1-[(3R)-…

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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)	1.72	8.53	-12.53	0	5	0	50	330.428	4	↓ MOL2 SDF SMILES Flexibase

65170375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(2-methoxyethyl)-1-[(3S)-3-methylpiperidine-1-carbonyl]-1,4-dihydroisoquinolin-3-one (1S)-2-(2-methoxyethyl)-1-[(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)	1.72	8.6	-12.41	0	5	0	50	330.428	4	↓ MOL2 SDF SMILES Flexibase

65170377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(2-methoxyethyl)-1-[(3R)-3-methylpiperidine-1-carbonyl]-1,4-dihydroisoquinolin-3-one (1R)-2-(2-methoxyethyl)-1-[(3R)-…

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)	1.72	8.53	-16.49	0	5	0	50	330.428	4	↓ MOL2 SDF SMILES Flexibase

65170379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(2-methoxyethyl)-1-[(3S)-3-methylpiperidine-1-carbonyl]-1,4-dihydroisoquinolin-3-one (1R)-2-(2-methoxyethyl)-1-[(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)	1.72	8.57	-16.45	0	5	0	50	330.428	4	↓ MOL2 SDF SMILES Flexibase

65170381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(2-methoxyethyl)-1-(4-methylpiperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-(2-methoxyethyl)-1-(4-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)	1.72	8.6	-12.38	0	5	0	50	330.428	4	↓ MOL2 SDF SMILES Flexibase

65170382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(2-methoxyethyl)-1-(4-methylpiperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-(2-methoxyethyl)-1-(4-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)	1.72	8.55	-16.32	0	5	0	50	330.428	4	↓ MOL2 SDF SMILES Flexibase

65170391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(2-methoxyethyl)-1-(piperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1S)-2-(2-methoxyethyl)-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)	1.48	6.87	-11.44	0	5	0	50	316.401	4	↓ MOL2 SDF SMILES Flexibase

65170392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(2-methoxyethyl)-1-(piperidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (1R)-2-(2-methoxyethyl)-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)	1.48	8.46	-12.66	0	5	0	50	316.401	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 367680
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 = 367680 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=367680&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": "367680"        

    });
</script>

ZINC 12

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