ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

21527531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-benzyl-N-cycloheptyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-2-benzyl-N-cycloheptyl-6,9-…

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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)	5.13	11.22	-17.64	1	7	0	73	489.616	6	↓ MOL2 SDF SMILES Flexibase

21527533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-benzyl-N-cycloheptyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-2-benzyl-N-cycloheptyl-6,9-…

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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)	5.13	12	-12.02	1	7	0	73	489.616	6	↓ MOL2 SDF SMILES Flexibase

21527552

Analogs

15676983
15676984
15677012
15677013

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-benzyl-N-cycloheptyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-2-benzyl-N-cycloheptyl-3-me…

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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)	5.12	12.55	-14.43	1	5	0	54	429.564	4	↓ MOL2 SDF SMILES Flexibase

21527554

Analogs

15676983
15676984
15677012
15677013

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-benzyl-N-cycloheptyl-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-2-benzyl-N-cycloheptyl-3-me…

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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)	5.12	13.32	-10.22	1	5	0	54	429.564	4	↓ MOL2 SDF SMILES Flexibase

21527571

Analogs

15677022
15677023

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cycloheptyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-[(4-methoxy…

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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)	5.17	11.87	-15.67	1	6	0	64	459.59	5	↓ MOL2 SDF SMILES Flexibase

21527573

Analogs

15677022
15677023

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-[(4-methoxy…

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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)	5.17	12.46	-10.91	1	6	0	64	459.59	5	↓ MOL2 SDF SMILES Flexibase

21527593

Analogs

15677036
15677038

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cycloheptyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-[(2-methoxy…

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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)	5.12	13.51	-13.98	1	6	0	64	459.59	5	↓ MOL2 SDF SMILES Flexibase

21527594

Analogs

15677036
15677038

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-[(2-methoxy…

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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)	5.12	13.92	-10.35	1	6	0	64	459.59	5	↓ MOL2 SDF SMILES Flexibase

21527596

Analogs

15677042
15677043

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cycloheptyl-2-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-[(4-fluorop…

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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)	5.28	12.65	-15.8	1	5	0	54	447.554	4	↓ MOL2 SDF SMILES Flexibase

21527598

Analogs

15677042
15677043

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-2-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-[(4-fluorop…

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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)	5.28	13.43	-10.26	1	5	0	54	447.554	4	↓ MOL2 SDF SMILES Flexibase

21527605

Analogs

15677048
15677049

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cycloheptyl-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-[(2-fluorop…

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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)	5.23	12.59	-17.97	1	5	0	54	447.554	4	↓ MOL2 SDF SMILES Flexibase

21527607

Analogs

15677048
15677049

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-[(2-fluorop…

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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)	5.23	13.14	-11.66	1	5	0	54	447.554	4	↓ MOL2 SDF SMILES Flexibase

21527609

Analogs

20903080
20903082
15677050

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cycloheptyl-2-[(2-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-[(2-ethoxyp…

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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)	5.50	14.41	-13.6	1	6	0	64	473.617	6	↓ MOL2 SDF SMILES Flexibase

21527611

Analogs

20903080
20903082
15677050

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-2-[(2-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-[(2-ethoxyp…

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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)	5.50	14.81	-9.97	1	6	0	64	473.617	6	↓ MOL2 SDF SMILES Flexibase

21527613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cycloheptyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxa (3S)-N-cycloheptyl-2-[(2,3-dimet…

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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)	4.93	13.29	-17.32	1	7	0	73	489.616	6	↓ MOL2 SDF SMILES Flexibase

21527615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxa (3R)-N-cycloheptyl-2-[(2,3-dimet…

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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)	4.93	13.66	-13.02	1	7	0	73	489.616	6	↓ MOL2 SDF SMILES Flexibase

21527617

Analogs

20903084
20903086
20903384
20903386
15677002

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-[(4-ethoxyp…

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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)	5.55	12.79	-15.46	1	6	0	64	473.617	6	↓ MOL2 SDF SMILES Flexibase

21527619

Analogs

20903084
20903086
20903384
20903386
15677002

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-[(4-ethoxyp…

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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)	5.55	13.38	-10.87	1	6	0	64	473.617	6	↓ MOL2 SDF SMILES Flexibase

21527624

Analogs

15677054
15677055

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cycloheptyl-2-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-[(3-fluorop…

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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)	5.26	12.65	-13.57	1	5	0	54	447.554	4	↓ MOL2 SDF SMILES Flexibase

21527626

Analogs

15677054
15677055

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-2-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-[(3-fluorop…

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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)	5.26	12.59	-13.08	1	5	0	54	447.554	4	↓ MOL2 SDF SMILES Flexibase

21527627

Analogs

20902837
20902838
20902839
20902840

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-3-methyl-1-ox…

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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)	5.67	12.89	-8.1	1	5	0	54	443.591	4	↓ MOL2 SDF SMILES Flexibase

21527629

Analogs

20902837
20902838
20902839
20902840

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(1S)-1-phenylethyl]-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-3-methyl-1-ox…

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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)	5.67	13.27	-8.88	1	5	0	54	443.591	4	↓ MOL2 SDF SMILES Flexibase

21527631

Analogs

20902837
20902838
20902839
20902840

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-3-methyl-1-ox…

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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)	5.67	13.7	-9.58	1	5	0	54	443.591	4	↓ MOL2 SDF SMILES Flexibase

21527632

Analogs

20902837
20902838
20902839
20902840

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-3-methyl-1-oxo-2-[(1S)-1-phenylethyl]-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-3-methyl-1-ox…

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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)	5.67	12.95	-11.03	1	5	0	54	443.591	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 83782
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 = 83782 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=83782&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": "83782"        

    });
</script>

ZINC 12

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