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ZINC Item

Suppliers, Protomers, & Similar Substances

732

Analogs

2005956

Draw Identity 99% 90% 80% 70%

Popular Name: CG-3033 CG-3033

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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)	-0.03	0.44	-19.09	1	6	0	84	280.305	1	↓ MOL2 SDF SMILES Flexibase

61701089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-methyl-3-nitro-anilino)piperidin-2-one (3R)-3-(4-methyl-3-nitro-anilino…

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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)	2.29	4.1	-11.71	2	6	0	87	249.27	3	↓ MOL2 SDF SMILES Flexibase

61701090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-methyl-3-nitro-anilino)piperidin-2-one (3S)-3-(4-methyl-3-nitro-anilino…

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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)	2.29	4.09	-11.79	2	6	0	87	249.27	3	↓ MOL2 SDF SMILES Flexibase

61701932

Analogs

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Popular Name: (3R)-3-(3-amino-4-methyl-anilino)piperidin-2-one (3R)-3-(3-amino-4-methyl-anilino…

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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)	1.82	1.4	-10.43	4	4	0	67	219.288	2	↓ MOL2 SDF SMILES Flexibase

61701933

Analogs

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Popular Name: (3S)-3-(3-amino-4-methyl-anilino)piperidin-2-one (3S)-3-(3-amino-4-methyl-anilino…

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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)	1.82	1.4	-10.44	4	4	0	67	219.288	2	↓ MOL2 SDF SMILES Flexibase

27315232

Analogs

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Popular Name: (4aR,10bR)-4,10b-dimethyl-8-[(E)-2-(2-quinolyl)vinyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (4aR,10bR)-4,10b-dimethyl-8-[(E)…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-2-E	Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	32	0.36	Binding ≤ 10μM
S5A2-2-E	Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	550	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	32	0.36	Binding ≤ 1μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	550	0.30	Binding ≤ 1μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	32	0.36	Binding ≤ 10μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	550	0.30	Binding ≤ 10μM

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)	5.22	12.78	-13.43	0	3	0	33	382.507	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.22	13.06	-37.68	1	3	1	34	383.515	2	↓ MOL2 SDF SMILES Flexibase

27315748

Analogs

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Popular Name: (2R,3S)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-6-oxo-piperidine-3-carb (2R,3S)-2-(2-methoxyphenyl)-1-(4…

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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)	4.03	10.33	-20.52	1	7	0	77	488.584	9	↓ MOL2 SDF SMILES Flexibase

27315754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-6-oxo-piperidine-3-carb (2S,3S)-2-(2-methoxyphenyl)-1-(4…

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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)	4.03	10.33	-16.4	1	7	0	77	488.584	9	↓ MOL2 SDF SMILES Flexibase

27315760

Analogs

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Popular Name: (2R,3R)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-6-oxo-piperidine-3-carb (2R,3R)-2-(2-methoxyphenyl)-1-(4…

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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)	4.03	11.09	-18.14	1	7	0	77	488.584	9	↓ MOL2 SDF SMILES Flexibase

27315767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-6-oxo-piperidine-3-carb (2S,3R)-2-(2-methoxyphenyl)-1-(4…

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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)	4.03	10.27	-20.68	1	7	0	77	488.584	9	↓ MOL2 SDF SMILES Flexibase

27315861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,10bR)-4,10b-dimethyl-8-(2-thienyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (4aR,10bR)-4,10b-dimethyl-8-(2-t…

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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)	4.34	9.99	-9.06	0	2	0	20	311.45	1	↓ MOL2 SDF SMILES Flexibase

27316481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,10bR)-4,10b-dimethyl-8-(2-phenylethynyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (4aR,10bR)-4,10b-dimethyl-8-(2-p…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-2-E	Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	21	0.43	Binding ≤ 10μM
S5A2-2-E	Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	52	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	21	0.43	Binding ≤ 1μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	52	0.41	Binding ≤ 1μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	21	0.43	Binding ≤ 10μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	52	0.41	Binding ≤ 10μM

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)	4.19	12.48	-10.64	0	2	0	20	329.443	0	↓ MOL2 SDF SMILES Flexibase

27316993

Analogs

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Popular Name: 2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-N-tert-butyl-acetam 2-[(4aR,10bR)-4,10b-dimethyl-3-o…

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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)	3.23	8.34	-14.13	1	4	0	49	342.483	3	↓ MOL2 SDF SMILES Flexibase

34560497

Analogs

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Popular Name: 2-[(3S)-3-(benzylsulfonylamino)-2-oxo-1-piperidyl]-N-[(1S)-4-guanidino-1-(hydroxymethyl)butyl]acetam 2-[(3S)-3-(benzylsulfonylamino)-…

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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)	-0.96	0.47	-46.79	8	11	1	182	469.588	12	↓ MOL2 SDF SMILES Flexibase

34753095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4, (1S,3aS,3bS,5aR,9aR,9bS,11aS)-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)	6.58	12.11	-13.07	2	4	0	58	497.123	3	↓ MOL2 SDF SMILES Flexibase

50661714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-nitro-N-[(3R)-2-oxo-3-piperidyl]benzenesulfonamide 4-amino-2-nitro-N-[(3R)-2-oxo-3-…

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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)	-0.54	0.33	-21.45	4	9	0	147	314.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	-0.64	-59.03	3	9	-1	149	313.315	4	↓ MOL2 SDF SMILES Flexibase

50661717

Analogs

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Popular Name: 4-amino-2-nitro-N-[(3S)-2-oxo-3-piperidyl]benzenesulfonamide 4-amino-2-nitro-N-[(3S)-2-oxo-3-…

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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)	-0.54	0.16	-18.76	4	9	0	147	314.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	-0.6	-60.04	3	9	-1	149	313.315	4	↓ MOL2 SDF SMILES Flexibase

50661720

Analogs

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Popular Name: 2-amino-5-nitro-N-[(3R)-2-oxo-3-piperidyl]benzenesulfonamide 2-amino-5-nitro-N-[(3R)-2-oxo-3-…

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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)	-0.13	-0.03	-23.8	4	9	0	147	314.323	4	↓ MOL2 SDF SMILES Flexibase

50661722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-5-nitro-N-[(3S)-2-oxo-3-piperidyl]benzenesulfonamide 2-amino-5-nitro-N-[(3S)-2-oxo-3-…

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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)	-0.13	-0.8	-14.42	4	9	0	147	314.323	4	↓ MOL2 SDF SMILES Flexibase

50661725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-nitro-N-[(3R)-2-oxo-3-piperidyl]benzenesulfonamide 2-amino-4-nitro-N-[(3R)-2-oxo-3-…

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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)	-0.13	-0.1	-18.11	4	9	0	147	314.323	4	↓ MOL2 SDF SMILES Flexibase

50661727

Analogs

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Popular Name: 2-amino-4-nitro-N-[(3S)-2-oxo-3-piperidyl]benzenesulfonamide 2-amino-4-nitro-N-[(3S)-2-oxo-3-…

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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)	-0.13	-1.02	-12.77	4	9	0	147	314.323	4	↓ MOL2 SDF SMILES Flexibase

50661729

Analogs

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Popular Name: 5-amino-2-nitro-N-[(3R)-2-oxo-3-piperidyl]benzenesulfonamide 5-amino-2-nitro-N-[(3R)-2-oxo-3-…

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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)	-0.54	0.37	-22.04	4	9	0	147	314.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	-0.68	-60.21	3	9	-1	149	313.315	4	↓ MOL2 SDF SMILES Flexibase

50661732

Analogs

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Popular Name: 5-amino-2-nitro-N-[(3S)-2-oxo-3-piperidyl]benzenesulfonamide 5-amino-2-nitro-N-[(3S)-2-oxo-3-…

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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)	-0.54	-0.53	-18.97	4	9	0	147	314.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	-0.65	-61.3	3	9	-1	149	313.315	4	↓ MOL2 SDF SMILES Flexibase

50661735

Analogs

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Popular Name: 4-(methylamino)-N-[(3R)-2-oxo-3-piperidyl]benzenesulfonamide 4-(methylamino)-N-[(3R)-2-oxo-3-…

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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)	0.36	-0.13	-18.23	3	6	0	87	283.353	4	↓ MOL2 SDF SMILES Flexibase

50661738

Analogs

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Popular Name: 4-(methylamino)-N-[(3S)-2-oxo-3-piperidyl]benzenesulfonamide 4-(methylamino)-N-[(3S)-2-oxo-3-…

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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)	0.36	-1.07	-12.6	3	6	0	87	283.353	4	↓ MOL2 SDF SMILES Flexibase

50661742

Analogs

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Popular Name: 4-(ethylamino)-N-[(3R)-2-oxo-3-piperidyl]benzenesulfonamide 4-(ethylamino)-N-[(3R)-2-oxo-3-p…

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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)	0.74	0.68	-17.82	3	6	0	87	297.38	5	↓ MOL2 SDF SMILES Flexibase

50661745

Analogs

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Popular Name: 4-(ethylamino)-N-[(3S)-2-oxo-3-piperidyl]benzenesulfonamide 4-(ethylamino)-N-[(3S)-2-oxo-3-p…

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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)	0.74	-0.26	-12.26	3	6	0	87	297.38	5	↓ MOL2 SDF SMILES Flexibase

50661748

Analogs

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Popular Name: N-[(3R)-2-oxo-3-piperidyl]-4-(propylamino)benzenesulfonamide N-[(3R)-2-oxo-3-piperidyl]-4-(pr…

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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)	1.24	1.43	-17.6	3	6	0	87	311.407	6	↓ MOL2 SDF SMILES Flexibase

50661751

Analogs

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Popular Name: N-[(3S)-2-oxo-3-piperidyl]-4-(propylamino)benzenesulfonamide N-[(3S)-2-oxo-3-piperidyl]-4-(pr…

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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)	1.24	0.49	-12.03	3	6	0	87	311.407	6	↓ MOL2 SDF SMILES Flexibase

50661754

Analogs

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Popular Name: 6-(methylamino)-N-[(3R)-2-oxo-3-piperidyl]pyridine-3-sulfonamide 6-(methylamino)-N-[(3R)-2-oxo-3-…

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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)	-0.37	-1.11	-18.35	3	7	0	100	284.341	4	↓ MOL2 SDF SMILES Flexibase

50661755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(methylamino)-N-[(3S)-2-oxo-3-piperidyl]pyridine-3-sulfonamide 6-(methylamino)-N-[(3S)-2-oxo-3-…

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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)	-0.37	-2.07	-13.54	3	7	0	100	284.341	4	↓ MOL2 SDF SMILES Flexibase

50661758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(ethylamino)-N-[(3R)-2-oxo-3-piperidyl]pyridine-3-sulfonamide 6-(ethylamino)-N-[(3R)-2-oxo-3-p…

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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)	0.01	-0.3	-17.83	3	7	0	100	298.368	5	↓ MOL2 SDF SMILES Flexibase

50661760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(ethylamino)-N-[(3S)-2-oxo-3-piperidyl]pyridine-3-sulfonamide 6-(ethylamino)-N-[(3S)-2-oxo-3-p…

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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)	0.01	-1.27	-13.07	3	7	0	100	298.368	5	↓ MOL2 SDF SMILES Flexibase

50661763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-2-oxo-3-piperidyl]-6-(propylamino)pyridine-3-sulfonamide N-[(3R)-2-oxo-3-piperidyl]-6-(pr…

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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)	0.51	0.46	-17.52	3	7	0	100	312.395	6	↓ MOL2 SDF SMILES Flexibase

50661765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-2-oxo-3-piperidyl]-6-(propylamino)pyridine-3-sulfonamide N-[(3S)-2-oxo-3-piperidyl]-6-(pr…

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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)	0.51	-0.5	-12.77	3	7	0	100	312.395	6	↓ MOL2 SDF SMILES Flexibase

50661769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-N-[(3R)-2-oxo-3-piperidyl]benzenesulfonamide 2-(methylamino)-N-[(3R)-2-oxo-3-…

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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)	0.31	0.24	-18.6	3	6	0	87	283.353	4	↓ MOL2 SDF SMILES Flexibase

50661772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-N-[(3S)-2-oxo-3-piperidyl]benzenesulfonamide 2-(methylamino)-N-[(3S)-2-oxo-3-…

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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)	0.31	-0.6	-12.34	3	6	0	87	283.353	4	↓ MOL2 SDF SMILES Flexibase

50661775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-N-[(3R)-2-oxo-3-piperidyl]benzenesulfonamide 2-(ethylamino)-N-[(3R)-2-oxo-3-p…

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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)	0.69	1.04	-18.44	3	6	0	87	297.38	5	↓ MOL2 SDF SMILES Flexibase

50661778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-N-[(3S)-2-oxo-3-piperidyl]benzenesulfonamide 2-(ethylamino)-N-[(3S)-2-oxo-3-p…

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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)	0.69	0.21	-12.12	3	6	0	87	297.38	5	↓ MOL2 SDF SMILES Flexibase

50661780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-2-oxo-3-piperidyl]-2-(propylamino)benzenesulfonamide N-[(3R)-2-oxo-3-piperidyl]-2-(pr…

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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)	1.19	1.81	-18.15	3	6	0	87	311.407	6	↓ MOL2 SDF SMILES Flexibase

50661783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-2-oxo-3-piperidyl]-2-(propylamino)benzenesulfonamide N-[(3S)-2-oxo-3-piperidyl]-2-(pr…

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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)	1.19	0.97	-11.87	3	6	0	87	311.407	6	↓ MOL2 SDF SMILES Flexibase

50661786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(methylamino)-N-[(3R)-2-oxo-3-piperidyl]imidazo[2,1-b]thiazole-5-sulfonamide 6-(methylamino)-N-[(3R)-2-oxo-3-…

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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)	-0.13	0.94	-19.28	3	8	0	105	329.407	4	↓ MOL2 SDF SMILES Flexibase

50661788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(methylamino)-N-[(3S)-2-oxo-3-piperidyl]imidazo[2,1-b]thiazole-5-sulfonamide 6-(methylamino)-N-[(3S)-2-oxo-3-…

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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)	-0.13	-0.48	-17.2	3	8	0	105	329.407	4	↓ MOL2 SDF SMILES Flexibase

50661791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-N-[(3R)-2-oxo-3-piperidyl]pyridine-3-sulfonamide 2-(methylamino)-N-[(3R)-2-oxo-3-…

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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)	-0.59	-0.42	-18.26	3	7	0	100	284.341	4	↓ MOL2 SDF SMILES Flexibase

50661793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-N-[(3S)-2-oxo-3-piperidyl]pyridine-3-sulfonamide 2-(methylamino)-N-[(3S)-2-oxo-3-…

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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)	-0.59	-1.66	-13.72	3	7	0	100	284.341	4	↓ MOL2 SDF SMILES Flexibase

50661796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-N-[(3R)-2-oxo-3-piperidyl]pyridine-3-sulfonamide 2-(ethylamino)-N-[(3R)-2-oxo-3-p…

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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)	-0.21	0.41	-18.05	3	7	0	100	298.368	5	↓ MOL2 SDF SMILES Flexibase

50661798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-N-[(3S)-2-oxo-3-piperidyl]pyridine-3-sulfonamide 2-(ethylamino)-N-[(3S)-2-oxo-3-p…

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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)	-0.21	-0.84	-13.48	3	7	0	100	298.368	5	↓ MOL2 SDF SMILES Flexibase

50661801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-2-oxo-3-piperidyl]-2-(propylamino)pyridine-3-sulfonamide N-[(3R)-2-oxo-3-piperidyl]-2-(pr…

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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)	0.29	1.17	-17.82	3	7	0	100	312.395	6	↓ MOL2 SDF SMILES Flexibase

50661803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-2-oxo-3-piperidyl]-2-(propylamino)pyridine-3-sulfonamide N-[(3S)-2-oxo-3-piperidyl]-2-(pr…

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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)	0.29	-0.07	-13.3	3	7	0	100	312.395	6	↓ MOL2 SDF SMILES Flexibase

50661805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-N-[(3R)-2-oxo-3-piperidyl]pyrimidine-5-sulfonamide 2-(methylamino)-N-[(3R)-2-oxo-3-…

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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)	-0.68	-0.49	-17.5	3	8	0	113	285.329	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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SQL Query Was

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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