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ZINC Item

Suppliers, Protomers, & Similar Substances

53354950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	1.00	4.05	-26.01	3	8	0	114	361.398	9	↓ MOL2 SDF SMILES Flexibase

53354951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	1.00	4.01	-26.86	3	8	0	114	361.398	9	↓ MOL2 SDF SMILES Flexibase

53354953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	1.00	4.01	-26.87	3	8	0	114	361.398	9	↓ MOL2 SDF SMILES Flexibase

53354954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	1.00	4.05	-26.03	3	8	0	114	361.398	9	↓ MOL2 SDF SMILES Flexibase

36971116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoylamino]benzoic 4-[3-[[(1S,2R)-2-methylcycloprop…

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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)	1.88	5.36	-64.17	2	6	-1	98	289.311	6	↓ MOL2 SDF SMILES Flexibase

36971118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoylamino]benzoic 4-[3-[[(1S,2S)-2-methylcycloprop…

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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)	1.88	5.32	-64.93	2	6	-1	98	289.311	6	↓ MOL2 SDF SMILES Flexibase

36971120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]propanoylamino]benzoic 4-[3-[[(1R,2R)-2-methylcycloprop…

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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)	1.88	5.32	-64.94	2	6	-1	98	289.311	6	↓ MOL2 SDF SMILES Flexibase

36971122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]propanoylamino]benzoic 4-[3-[[(1R,2S)-2-methylcycloprop…

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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)	1.88	5.36	-64.21	2	6	-1	98	289.311	6	↓ MOL2 SDF SMILES Flexibase

55587919

Analogs

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Popular Name: 4-chloro-N-isopropyl-3-[3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoylamino]benzamide 4-chloro-N-isopropyl-3-[3-[[(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)	2.44	5.4	-24.17	3	6	0	87	365.861	7	↓ MOL2 SDF SMILES Flexibase

55587920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-isopropyl-3-[3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoylamino]benzamide 4-chloro-N-isopropyl-3-[3-[[(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)	2.44	5.35	-24.94	3	6	0	87	365.861	7	↓ MOL2 SDF SMILES Flexibase

55587921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-isopropyl-3-[3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]propanoylamino]benzamide 4-chloro-N-isopropyl-3-[3-[[(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)	2.44	5.35	-24.94	3	6	0	87	365.861	7	↓ MOL2 SDF SMILES Flexibase

55587922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-isopropyl-3-[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]propanoylamino]benzamide 4-chloro-N-isopropyl-3-[3-[[(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)	2.44	5.4	-24.21	3	6	0	87	365.861	7	↓ MOL2 SDF SMILES Flexibase

55591651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]propanoylamino]-N-propyl-benzamide 4-chloro-2-[3-[[(1R,2S)-2-methyl…

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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)	2.65	5.68	-17.2	3	6	0	87	365.861	8	↓ MOL2 SDF SMILES Flexibase

55591652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoylamino]-N-propyl-benzamide 4-chloro-2-[3-[[(1S,2S)-2-methyl…

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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)	2.65	5.63	-17.88	3	6	0	87	365.861	8	↓ MOL2 SDF SMILES Flexibase

55591653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]propanoylamino]-N-propyl-benzamide 4-chloro-2-[3-[[(1R,2R)-2-methyl…

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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)	2.65	5.63	-17.91	3	6	0	87	365.861	8	↓ MOL2 SDF SMILES Flexibase

55591654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoylamino]-N-propyl-benzamide 4-chloro-2-[3-[[(1S,2R)-2-methyl…

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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)	2.65	5.68	-17.15	3	6	0	87	365.861	8	↓ MOL2 SDF SMILES Flexibase

70331043

Analogs

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Popular Name: (1S,2R)-N-[3-[4-(hydroxymethyl)anilino]-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2R)-N-[3-[4-(hydroxymethyl)a…

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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)	1.31	2.15	-19.38	3	5	0	78	276.336	6	↓ MOL2 SDF SMILES Flexibase

70331045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[3-[4-(hydroxymethyl)anilino]-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2S)-N-[3-[4-(hydroxymethyl)a…

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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)	1.31	2.1	-20.22	3	5	0	78	276.336	6	↓ MOL2 SDF SMILES Flexibase

70331047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[3-[4-(hydroxymethyl)anilino]-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1R,2R)-N-[3-[4-(hydroxymethyl)a…

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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)	1.31	2.1	-20.17	3	5	0	78	276.336	6	↓ MOL2 SDF SMILES Flexibase

70331050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[3-[4-(hydroxymethyl)anilino]-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1R,2S)-N-[3-[4-(hydroxymethyl)a…

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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)	1.31	2.15	-19.41	3	5	0	78	276.336	6	↓ MOL2 SDF SMILES Flexibase

49230182

Analogs

30899311
30899313
30899314
30899316

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[3-(4-isopropoxyanilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2R)-N-[3-(4-isopropoxyanilin…

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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)	2.77	5.67	-18.17	2	5	0	67	304.39	7	↓ MOL2 SDF SMILES Flexibase

49230185

Analogs

30899311
30899313
30899314
30899316

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[3-(4-isopropoxyanilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2S)-N-[3-(4-isopropoxyanilin…

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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)	2.77	5.62	-18.92	2	5	0	67	304.39	7	↓ MOL2 SDF SMILES Flexibase

49230188

Analogs

30899311
30899313
30899314
30899316

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[3-(4-isopropoxyanilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1R,2R)-N-[3-(4-isopropoxyanilin…

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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)	2.77	5.62	-18.98	2	5	0	67	304.39	7	↓ MOL2 SDF SMILES Flexibase

49230190

Analogs

30899311
30899313
30899314
30899316

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[3-(4-isopropoxyanilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1R,2S)-N-[3-(4-isopropoxyanilin…

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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)	2.77	5.67	-18.17	2	5	0	67	304.39	7	↓ MOL2 SDF SMILES Flexibase

49244307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[3-(4-chloro-3-fluoro-anilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2R)-N-[3-(4-chloro-3-fluoro-…

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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)	2.74	5.39	-19.8	2	4	0	58	298.745	5	↓ MOL2 SDF SMILES Flexibase

49244308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[3-(4-chloro-3-fluoro-anilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2S)-N-[3-(4-chloro-3-fluoro-…

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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)	2.74	5.34	-20.54	2	4	0	58	298.745	5	↓ MOL2 SDF SMILES Flexibase

49244309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[3-(4-chloro-3-fluoro-anilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1R,2R)-N-[3-(4-chloro-3-fluoro-…

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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)	2.74	5.34	-20.55	2	4	0	58	298.745	5	↓ MOL2 SDF SMILES Flexibase

49244310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[3-(4-chloro-3-fluoro-anilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1R,2S)-N-[3-(4-chloro-3-fluoro-…

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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)	2.74	5.39	-19.79	2	4	0	58	298.745	5	↓ MOL2 SDF SMILES Flexibase

49362478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[3-[2-(hydroxymethyl)anilino]-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2R)-N-[3-[2-(hydroxymethyl)a…

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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)	1.26	2.44	-18.55	3	5	0	78	276.336	6	↓ MOL2 SDF SMILES Flexibase

49362481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[3-[2-(hydroxymethyl)anilino]-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2S)-N-[3-[2-(hydroxymethyl)a…

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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)	1.26	2.39	-19.28	3	5	0	78	276.336	6	↓ MOL2 SDF SMILES Flexibase

49362485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[3-[2-(hydroxymethyl)anilino]-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1R,2R)-N-[3-[2-(hydroxymethyl)a…

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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)	1.26	2.39	-19.31	3	5	0	78	276.336	6	↓ MOL2 SDF SMILES Flexibase

49362487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[3-[2-(hydroxymethyl)anilino]-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1R,2S)-N-[3-[2-(hydroxymethyl)a…

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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)	1.26	2.44	-18.54	3	5	0	78	276.336	6	↓ MOL2 SDF SMILES Flexibase

49550103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[3-[2-[(1R)-1-hydroxyethyl]anilino]-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2R)-N-[3-[2-[(1R)-1-hydroxye…

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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)	1.49	3.22	-18.13	3	5	0	78	290.363	6	↓ MOL2 SDF SMILES Flexibase

49550104

Analogs

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Popular Name: (1S,2S)-N-[3-[2-[(1R)-1-hydroxyethyl]anilino]-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2S)-N-[3-[2-[(1R)-1-hydroxye…

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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)	1.49	3.18	-18.89	3	5	0	78	290.363	6	↓ MOL2 SDF SMILES Flexibase

49550106

Analogs

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Popular Name: (1R,2R)-N-[3-[2-[(1R)-1-hydroxyethyl]anilino]-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1R,2R)-N-[3-[2-[(1R)-1-hydroxye…

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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)	1.49	3.18	-18.88	3	5	0	78	290.363	6	↓ MOL2 SDF SMILES Flexibase

49550109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[3-[2-[(1R)-1-hydroxyethyl]anilino]-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1R,2S)-N-[3-[2-[(1R)-1-hydroxye…

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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)	1.49	3.22	-18.12	3	5	0	78	290.363	6	↓ MOL2 SDF SMILES Flexibase

67935613

Analogs

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Popular Name: (1S,2R)-N-[3-(3-cyano-N-methyl-anilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2R)-N-[3-(3-cyano-N-methyl-a…

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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)	1.28	6.95	-18.6	1	5	0	73	285.347	5	↓ MOL2 SDF SMILES Flexibase

67935614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[3-(3-cyano-N-methyl-anilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2S)-N-[3-(3-cyano-N-methyl-a…

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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)	1.28	6.9	-19.3	1	5	0	73	285.347	5	↓ MOL2 SDF SMILES Flexibase

67935615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[3-(3-cyano-N-methyl-anilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1R,2R)-N-[3-(3-cyano-N-methyl-a…

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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)	1.28	6.9	-19.31	1	5	0	73	285.347	5	↓ MOL2 SDF SMILES Flexibase

41968809

Analogs

41968810
41968811
41968812
37045404

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[3-(2-chloro-4-iodo-anilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2R)-N-[3-(2-chloro-4-iodo-an…

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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)	3.66	6.54	-13.17	2	4	0	58	406.651	5	↓ MOL2 SDF SMILES Flexibase

41968810

Analogs

41968811
41968812
41968809
37045404

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[3-(2-chloro-4-iodo-anilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1S,2S)-N-[3-(2-chloro-4-iodo-an…

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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)	3.66	6.5	-13.89	2	4	0	58	406.651	5	↓ MOL2 SDF SMILES Flexibase

41968811

Analogs

41968812
41968809
41968810
37045404

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[3-(2-chloro-4-iodo-anilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1R,2R)-N-[3-(2-chloro-4-iodo-an…

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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)	3.66	6.5	-13.88	2	4	0	58	406.651	5	↓ MOL2 SDF SMILES Flexibase

41968812

Analogs

41968809
41968810
41968811
37045404

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[3-(2-chloro-4-iodo-anilino)-3-oxo-propyl]-2-methyl-cyclopropanecarboxamide (1R,2S)-N-[3-(2-chloro-4-iodo-an…

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)	3.66	6.54	-13.18	2	4	0	58	406.651	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 48838
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 = 48838 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=48838&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": "48838"        

    });
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