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ZINC Item

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69990671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(1-isopropylpyrazol-3-yl)methyl]cyclopentyl]methyl]-2-methyl-propan-2-amine N-[[1-[(1-isopropylpyrazol-3-yl)…

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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)	4.00	9.23	-33.87	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69990672

Analogs

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Popular Name: N-[[1-[(1-isopropylpyrazol-3-yl)methyl]cyclopentyl]methyl]-2-methyl-propan-1-amine N-[[1-[(1-isopropylpyrazol-3-yl)…

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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)	3.58	9.71	-36.49	2	3	1	34	278.464	7	↓ MOL2 SDF SMILES Flexibase

69990674

Analogs

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Popular Name: N-[[1-[(1-isopropylpyrazol-3-yl)methyl]cyclopentyl]methyl]-2-methoxy-ethanamine N-[[1-[(1-isopropylpyrazol-3-yl)…

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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)	2.45	7.54	-31.43	2	4	1	44	280.436	8	↓ MOL2 SDF SMILES Flexibase

69996475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-propyl-cyclopentanamine (1R,2R)-2-[[1-(1-ethylpropyl)pyr…

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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)	4.48	10.11	-39.71	2	3	1	34	278.464	8	↓ MOL2 SDF SMILES Flexibase

69996477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-propyl-cyclopentanamine (1S,2R)-2-[[1-(1-ethylpropyl)pyr…

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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)	4.48	9.71	-38.78	2	3	1	34	278.464	8	↓ MOL2 SDF SMILES Flexibase

69996478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-propyl-cyclopentanamine (1R,2S)-2-[[1-(1-ethylpropyl)pyr…

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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)	4.48	9.61	-37.08	2	3	1	34	278.464	8	↓ MOL2 SDF SMILES Flexibase

69996480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-propyl-cyclopentanamine (1S,2S)-2-[[1-(1-ethylpropyl)pyr…

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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)	4.48	9.98	-39.14	2	3	1	34	278.464	8	↓ MOL2 SDF SMILES Flexibase

70002522

Analogs

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Popular Name: (1S,2S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cyclopentanol (1S,2S)-2-[[1-(1-ethylpropyl)pyr…

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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)	3.18	5.86	-6.18	1	3	0	38	236.359	5	↓ MOL2 SDF SMILES Flexibase

70002523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cyclopentanol (1S,2R)-2-[[1-(1-ethylpropyl)pyr…

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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)	3.18	5.78	-6.31	1	3	0	38	236.359	5	↓ MOL2 SDF SMILES Flexibase

70002524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cyclopentanol (1R,2S)-2-[[1-(1-ethylpropyl)pyr…

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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)	3.18	5.62	-8	1	3	0	38	236.359	5	↓ MOL2 SDF SMILES Flexibase

70002525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cyclopentanol (1R,2R)-2-[[1-(1-ethylpropyl)pyr…

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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)	3.18	5.98	-6.1	1	3	0	38	236.359	5	↓ MOL2 SDF SMILES Flexibase

70002694

Analogs

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Popular Name: 3-[[(1S,2S)-2-bromocyclopentyl]methyl]-1-[(1R)-1-methylpropyl]pyrazole 3-[[(1S,2S)-2-bromocyclopentyl]m…

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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)	4.05	8.69	-4.77	0	2	0	18	285.229	4	↓ MOL2 SDF SMILES Flexibase

70002695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,2S)-2-bromocyclopentyl]methyl]-1-[(1S)-1-methylpropyl]pyrazole 3-[[(1S,2S)-2-bromocyclopentyl]m…

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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)	4.05	8.67	-4.84	0	2	0	18	285.229	4	↓ MOL2 SDF SMILES Flexibase

70002696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,2S)-2-bromocyclopentyl]methyl]-1-[(1R)-1-methylpropyl]pyrazole 3-[[(1R,2S)-2-bromocyclopentyl]m…

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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)	4.05	9.02	-4.63	0	2	0	18	285.229	4	↓ MOL2 SDF SMILES Flexibase

70002697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,2S)-2-bromocyclopentyl]methyl]-1-[(1S)-1-methylpropyl]pyrazole 3-[[(1R,2S)-2-bromocyclopentyl]m…

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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)	4.05	9	-4.6	0	2	0	18	285.229	4	↓ MOL2 SDF SMILES Flexibase

70325220

Analogs

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Popular Name: N-[[1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cyclopentyl]methyl]ethanamine N-[[1-[[1-(1-ethylpropyl)pyrazol…

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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	9.66	-36.21	2	3	1	34	278.464	8	↓ MOL2 SDF SMILES Flexibase

70325223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cyclopentyl]methyl]propan-1-amine N-[[1-[[1-(1-ethylpropyl)pyrazol…

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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	10.43	-36.65	2	3	1	34	292.491	9	↓ MOL2 SDF SMILES Flexibase

70325224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cyclopentyl]methyl]propan-1-amine N-[[1-[[1-[(1S)-1-methylpropyl]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)	3.84	9.67	-37.28	2	3	1	34	278.464	8	↓ MOL2 SDF SMILES Flexibase

70325226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cyclopentyl]methyl]propan-1-amine N-[[1-[[1-[(1R)-1-methylpropyl]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)	3.84	9.69	-36.87	2	3	1	34	278.464	8	↓ MOL2 SDF SMILES Flexibase

70325230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cyclopentyl]methyl]propan-2-amine N-[[1-[[1-(1-ethylpropyl)pyrazol…

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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)	4.49	10.15	-35.02	2	3	1	34	292.491	8	↓ MOL2 SDF SMILES Flexibase

70325232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cyclopentyl]methyl]propan-2-amine N-[[1-[[1-[(1R)-1-methylpropyl]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)	3.99	9.45	-35.04	2	3	1	34	278.464	7	↓ MOL2 SDF SMILES Flexibase

70325233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cyclopentyl]methyl]propan-2-amine N-[[1-[[1-[(1S)-1-methylpropyl]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)	3.99	9.43	-35.23	2	3	1	34	278.464	7	↓ MOL2 SDF SMILES Flexibase

70325245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cyclopentyl]methyl]propan-2-amine 2-methyl-N-[[1-[[1-[(1R)-1-methy…

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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)	4.50	9.87	-33.72	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

70325247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cyclopentyl]methyl]propan-2-amine 2-methyl-N-[[1-[[1-[(1S)-1-methy…

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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)	4.50	9.85	-33.97	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

70325249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cyclopentyl]methyl]propan-1-amine 2-methyl-N-[[1-[[1-[(1R)-1-methy…

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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)	4.09	10.36	-36.78	2	3	1	34	292.491	8	↓ MOL2 SDF SMILES Flexibase

70325251

Analogs

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Popular Name: 2-methyl-N-[[1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cyclopentyl]methyl]propan-1-amine 2-methyl-N-[[1-[[1-[(1S)-1-methy…

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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)	4.09	10.34	-36.96	2	3	1	34	292.491	8	↓ MOL2 SDF SMILES Flexibase

70325253

Analogs

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Popular Name: 2-methoxy-N-[[1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cyclopentyl]methyl]ethanamine 2-methoxy-N-[[1-[[1-[(1R)-1-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)	2.95	8.08	-36.05	2	4	1	44	294.463	9	↓ MOL2 SDF SMILES Flexibase

70325255

Analogs

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Popular Name: 2-methoxy-N-[[1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cyclopentyl]methyl]ethanamine 2-methoxy-N-[[1-[[1-[(1S)-1-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)	2.95	8.12	-36.25	2	4	1	44	294.463	9	↓ MOL2 SDF SMILES Flexibase

70326807

Analogs

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Popular Name: (1R,3S)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-propyl-cyclopentanamine (1R,3S)-3-[[1-(1-ethylpropyl)pyr…

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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)	4.24	9.78	-38.73	2	3	1	34	278.464	8	↓ MOL2 SDF SMILES Flexibase

70326808

Analogs

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Popular Name: (1S,3S)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-propyl-cyclopentanamine (1S,3S)-3-[[1-(1-ethylpropyl)pyr…

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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)	4.24	9.76	-38.68	2	3	1	34	278.464	8	↓ MOL2 SDF SMILES Flexibase

70326810

Analogs

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Popular Name: (1R,3R)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-propyl-cyclopentanamine (1R,3R)-3-[[1-(1-ethylpropyl)pyr…

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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)	4.24	9.69	-38.45	2	3	1	34	278.464	8	↓ MOL2 SDF SMILES Flexibase

70326813

Analogs

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Popular Name: (1S,3R)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-propyl-cyclopentanamine (1S,3R)-3-[[1-(1-ethylpropyl)pyr…

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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)	4.24	9.64	-39.48	2	3	1	34	278.464	8	↓ MOL2 SDF SMILES Flexibase

38137670

Analogs

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Popular Name: 5-(cyclopentylmethyl)-2,4-dimethyl-pyrazol-3-amine 5-(cyclopentylmethyl)-2,4-dimeth…

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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)	2.57	5.51	-25.93	3	3	1	45	194.302	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.42	-6.58	2	3	0	44	193.294	2	↓ MOL2 SDF SMILES Flexibase

38137671

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Popular Name: 5-(cyclopentylmethyl)-2-methyl-pyrazol-3-amine 5-(cyclopentylmethyl)-2-methyl-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)	2.19	5.09	-26.53	3	3	1	45	180.275	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.02	-6.37	2	3	0	44	179.267	2	↓ MOL2 SDF SMILES Flexibase

38137956

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Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-amino-3-(cyclopentylmethyl)pyrazol-1-yl]ethanol 2-[5-amino-3-(cyclopentylmethyl)…

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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)	1.56	2.59	-27.64	4	4	1	65	210.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	2.53	-6.64	3	4	0	64	209.293	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 513771
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 = 513771 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=513771&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": "513771"        

    });
</script>

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