ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

32071107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-cyclopentyl-1-oxo-N-(3-pyridyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (4R)-2-cyclopentyl-1-oxo-N-(3-py…

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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)	3.80	10.88	-15.84	1	5	0	62	403.526	3	↓ MOL2 SDF SMILES Flexibase

32071110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-cyclopentyl-1-oxo-N-(3-pyridyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (4S)-2-cyclopentyl-1-oxo-N-(3-py…

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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)	3.80	10.94	-15.92	1	5	0	62	403.526	3	↓ MOL2 SDF SMILES Flexibase

49543734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4S)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]piperidine-4-car 1-[(4S)-2-(2-methoxyethyl)-1-oxo…

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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)	1.50	8.12	-21.62	2	7	0	93	427.545	5	↓ MOL2 SDF SMILES Flexibase

49543736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4R)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]piperidine-4-car 1-[(4R)-2-(2-methoxyethyl)-1-oxo…

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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)	1.50	7.06	-23.29	2	7	0	93	427.545	5	↓ MOL2 SDF SMILES Flexibase

49543751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(3-isopropoxypropyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbo (4R)-N-(3-isopropoxypropyl)-2-(2…

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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)	2.75	8.82	-13.14	1	6	0	68	416.562	9	↓ MOL2 SDF SMILES Flexibase

49543753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(3-isopropoxypropyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbo (4S)-N-(3-isopropoxypropyl)-2-(2…

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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)	2.75	9.88	-18.51	1	6	0	68	416.562	9	↓ MOL2 SDF SMILES Flexibase

49543766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-(2-methoxyethyl)-1-oxo-N-propyl-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (4R)-2-(2-methoxyethyl)-1-oxo-N-…

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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)	2.63	8.04	-12.55	1	5	0	59	358.482	6	↓ MOL2 SDF SMILES Flexibase

49543769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-1-oxo-N-propyl-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (4S)-2-(2-methoxyethyl)-1-oxo-N-…

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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)	2.63	9.11	-18.36	1	5	0	59	358.482	6	↓ MOL2 SDF SMILES Flexibase

49543780

Analogs

20717526
20717529
20732193

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-(2-methoxyethyl)-N-[(1R)-1-methylpropyl]-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carb (4R)-2-(2-methoxyethyl)-N-[(1R)-…

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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)	2.96	9.39	-14.05	1	5	0	59	372.509	6	↓ MOL2 SDF SMILES Flexibase

49543782

Analogs

20717526
20717529
20732193

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-(2-methoxyethyl)-N-[(1S)-1-methylpropyl]-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carb (4R)-2-(2-methoxyethyl)-N-[(1S)-…

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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)	2.96	9.17	-12.36	1	5	0	59	372.509	6	↓ MOL2 SDF SMILES Flexibase

49543785

Analogs

20717526
20717529
20732193

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-N-[(1R)-1-methylpropyl]-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carb (4S)-2-(2-methoxyethyl)-N-[(1R)-…

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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)	2.96	9.72	-19.74	1	5	0	59	372.509	6	↓ MOL2 SDF SMILES Flexibase

49543786

Analogs

20717526
20717529
20732193

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-N-[(1S)-1-methylpropyl]-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carb (4S)-2-(2-methoxyethyl)-N-[(1S)-…

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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)	2.96	9.66	-19.75	1	5	0	59	372.509	6	↓ MOL2 SDF SMILES Flexibase

49543793

Analogs

44891860
44891863
44891866

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-1-oxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cycloh (4S)-2-(2-methoxyethyl)-1-oxo-N-…

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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)	2.13	8.62	-14.06	1	6	0	68	400.519	6	↓ MOL2 SDF SMILES Flexibase

49543794

Analogs

44891860
44891863
44891866

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-(2-methoxyethyl)-1-oxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cycloh (4R)-2-(2-methoxyethyl)-1-oxo-N-…

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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)	2.13	7.73	-13.05	1	6	0	68	400.519	6	↓ MOL2 SDF SMILES Flexibase

49543796

Analogs

44891860
44891863
44891866

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-1-oxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cycloh (4S)-2-(2-methoxyethyl)-1-oxo-N-…

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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)	2.13	8.65	-15.63	1	6	0	68	400.519	6	↓ MOL2 SDF SMILES Flexibase

49543798

Analogs

44891860
44891863
44891866

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-(2-methoxyethyl)-1-oxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cycloh (4R)-2-(2-methoxyethyl)-1-oxo-N-…

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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)	2.13	7.51	-11.62	1	6	0	68	400.519	6	↓ MOL2 SDF SMILES Flexibase

49543803

Analogs

20717526
20717529
20732193

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-butyl-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (4R)-N-butyl-2-(2-methoxyethyl)-…

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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)	3.19	8.81	-12.48	1	5	0	59	372.509	7	↓ MOL2 SDF SMILES Flexibase

49543804

Analogs

20717526
20717529
20732193

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-butyl-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (4S)-N-butyl-2-(2-methoxyethyl)-…

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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)	3.19	9.88	-18.21	1	5	0	59	372.509	7	↓ MOL2 SDF SMILES Flexibase

49544966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2-ethoxyphenyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxami (4R)-N-(2-ethoxyphenyl)-2-(2-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)	3.84	11.2	-14.61	1	6	0	68	436.552	7	↓ MOL2 SDF SMILES Flexibase

49544968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2-ethoxyphenyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxami (4S)-N-(2-ethoxyphenyl)-2-(2-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)	3.84	10.9	-18.49	1	6	0	68	436.552	7	↓ MOL2 SDF SMILES Flexibase

49545597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-(2-methoxyethyl)-N-(2-methoxy-5-methyl-phenyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]- (4R)-2-(2-methoxyethyl)-N-(2-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)	3.88	10.81	-14.98	1	6	0	68	436.552	6	↓ MOL2 SDF SMILES Flexibase

49545598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-N-(2-methoxy-5-methyl-phenyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]- (4S)-2-(2-methoxyethyl)-N-(2-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)	3.88	10.72	-18.8	1	6	0	68	436.552	6	↓ MOL2 SDF SMILES Flexibase

49545600

Analogs

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Popular Name: (4R)-N-(2-ethylphenyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamid (4R)-N-(2-ethylphenyl)-2-(2-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)	4.32	12.55	-15.54	1	5	0	59	420.553	6	↓ MOL2 SDF SMILES Flexibase

49545602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2-ethylphenyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamid (4S)-N-(2-ethylphenyl)-2-(2-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)	4.32	12.2	-19.78	1	5	0	59	420.553	6	↓ MOL2 SDF SMILES Flexibase

49546117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-(2-methoxyethyl)-N-(o-tolyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (4R)-2-(2-methoxyethyl)-N-(o-tol…

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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)	3.85	11.75	-15.71	1	5	0	59	406.526	5	↓ MOL2 SDF SMILES Flexibase

49546119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-N-(o-tolyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (4S)-2-(2-methoxyethyl)-N-(o-tol…

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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)	3.85	11.53	-20.54	1	5	0	59	406.526	5	↓ MOL2 SDF SMILES Flexibase

49546995

Analogs

20715537
20715542

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(4-carbamoylphenyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbox (4S)-N-(4-carbamoylphenyl)-2-(2-…

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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)	2.27	7.98	-25.97	3	7	0	102	435.524	6	↓ MOL2 SDF SMILES Flexibase

49546997

Analogs

20715537
20715542

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(4-carbamoylphenyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbox (4R)-N-(4-carbamoylphenyl)-2-(2-…

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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)	2.27	7.2	-17.95	3	7	0	102	435.524	6	↓ MOL2 SDF SMILES Flexibase

49549183

Analogs

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Popular Name: (4R)-2-(2-methoxyethyl)-N-(6-methyl-2-pyridyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbo (4R)-2-(2-methoxyethyl)-N-(6-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)	2.60	10.14	-15.56	1	6	0	72	407.514	5	↓ MOL2 SDF SMILES Flexibase

49549185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-N-(6-methyl-2-pyridyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbo (4S)-2-(2-methoxyethyl)-N-(6-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)	2.60	10.87	-16.97	1	6	0	72	407.514	5	↓ MOL2 SDF SMILES Flexibase

49549435

Analogs

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Popular Name: (4S)-N-(4-carbamoylphenyl)-2-isobutyl-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (4S)-N-(4-carbamoylphenyl)-2-iso…

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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)	3.41	8.79	-23.28	3	6	0	93	433.552	5	↓ MOL2 SDF SMILES Flexibase

49549438

Analogs

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Popular Name: (4R)-N-(4-carbamoylphenyl)-2-isobutyl-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (4R)-N-(4-carbamoylphenyl)-2-iso…

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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)	3.41	8.78	-16.57	3	6	0	93	433.552	5	↓ MOL2 SDF SMILES Flexibase

49550722

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Popular Name: (4R)-2-(2-methoxyethyl)-N-(4-methyl-2-pyridyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbo (4R)-2-(2-methoxyethyl)-N-(4-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)	2.95	10.28	-14.97	1	6	0	72	407.514	5	↓ MOL2 SDF SMILES Flexibase

49550724

Analogs

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Popular Name: (4S)-2-(2-methoxyethyl)-N-(4-methyl-2-pyridyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbo (4S)-2-(2-methoxyethyl)-N-(4-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)	2.95	10.93	-17.65	1	6	0	72	407.514	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12260
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 = 12260 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12260&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": "12260"        

    });
</script>

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