ZINC 12

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ZINC Item

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36868040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-1-(2-thienylmethyl)pyrazole-4-carbaldehyde 3,5-dimethyl-1-(2-thienylmethyl)…

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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)	2.04	6.08	-10.72	0	3	0	35	220.297	3	↓ MOL2 SDF SMILES Flexibase

36868041

Analogs

43263464
43263466

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazole-4-carbaldehyde 1-[(5-bromo-2-thienyl)methyl]-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)	2.98	6.81	-10.29	0	3	0	35	299.193	3	↓ MOL2 SDF SMILES Flexibase

36868042

Analogs

43254530
43254532

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-chloro-2-thienyl)methyl]-3,5-dimethyl-pyrazole-4-carbaldehyde 1-[(5-chloro-2-thienyl)methyl]-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)	2.84	6.7	-10.31	0	3	0	35	254.742	3	↓ MOL2 SDF SMILES Flexibase

36868062

Analogs

43243672
43243674

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-ethyl-2-thienyl)methyl]-3,5-dimethyl-pyrazole-4-carbaldehyde 1-[(5-ethyl-2-thienyl)methyl]-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)	2.84	7.7	-12.6	0	3	0	35	248.351	4	↓ MOL2 SDF SMILES Flexibase

36868191

Analogs

43698905

Draw Identity 99% 90% 80% 70%

Popular Name: [3,5-dimethyl-1-(2-thienylmethyl)pyrazol-4-yl]methanol [3,5-dimethyl-1-(2-thienylmethyl…

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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)	1.59	3.53	-9.13	1	3	0	38	222.313	3	↓ MOL2 SDF SMILES Flexibase

36868192

Analogs

43263464
43263466

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(5-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanol [1-[(5-bromo-2-thienyl)methyl]-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)	2.52	4.26	-8.42	1	3	0	38	301.209	3	↓ MOL2 SDF SMILES Flexibase

36868193

Analogs

43254530
43254532

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(5-chloro-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanol [1-[(5-chloro-2-thienyl)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)	2.39	4.15	-8.38	1	3	0	38	256.758	3	↓ MOL2 SDF SMILES Flexibase

36868214

Analogs

43243672
43243674

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(5-ethyl-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanol [1-[(5-ethyl-2-thienyl)methyl]-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)	2.38	5.15	-10.29	1	3	0	38	250.367	4	↓ MOL2 SDF SMILES Flexibase

36868278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3,5-dimethyl-1-(2-thienylmethyl)pyrazol-4-yl]methanamine [3,5-dimethyl-1-(2-thienylmethyl…

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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)	1.44	4.24	-46.41	3	3	1	45	222.337	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	3.84	-6.91	2	3	0	44	221.329	3	↓ MOL2 SDF SMILES Flexibase

36868279

Analogs

43263464
43263466

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(5-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanamine [1-[(5-bromo-2-thienyl)methyl]-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)	2.37	4.97	-46.28	3	3	1	45	301.233	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	4.57	-5.91	2	3	0	44	300.225	3	↓ MOL2 SDF SMILES Flexibase

36868280

Analogs

43254530
43254532

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(5-chloro-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanamine [1-[(5-chloro-2-thienyl)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)	2.24	4.87	-46.3	3	3	1	45	256.782	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.47	-5.84	2	3	0	44	255.774	3	↓ MOL2 SDF SMILES Flexibase

36868303

Analogs

43243672
43243674

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(5-ethyl-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanamine [1-[(5-ethyl-2-thienyl)methyl]-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)	2.23	5.86	-48.1	3	3	1	45	250.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	5.46	-7.56	2	3	0	44	249.383	4	↓ MOL2 SDF SMILES Flexibase

36868412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3,5-dimethyl-1-(2-thienylmethyl)pyrazol-4-yl]-N-methyl-methanamine 1-[3,5-dimethyl-1-(2-thienylmeth…

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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)	1.81	6.12	-41.14	2	3	1	34	236.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	4.66	-6.06	1	3	0	30	235.356	4	↓ MOL2 SDF SMILES Flexibase

36868413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-[(5-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[1-[(5-bromo-2-thienyl)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)	2.74	6.85	-41.11	2	3	1	34	315.26	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	5.39	-5.44	1	3	0	30	314.252	4	↓ MOL2 SDF SMILES Flexibase

36868414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-[(5-chloro-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[1-[(5-chloro-2-thienyl)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)	2.61	6.74	-41.1	2	3	1	34	270.809	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.29	-5.43	1	3	0	30	269.801	4	↓ MOL2 SDF SMILES Flexibase

36868436

Analogs

43243672
43243674

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-[(5-ethyl-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[1-[(5-ethyl-2-thienyl)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)	2.61	7.74	-42.83	2	3	1	34	264.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	6.28	-7.67	1	3	0	30	263.41	5	↓ MOL2 SDF SMILES Flexibase

36868530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-(2-thienylmethyl)pyrazol-4-yl]methyl]ethanamine N-[[3,5-dimethyl-1-(2-thienylmet…

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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	6.92	-42.21	2	3	1	34	250.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	5.55	-6.75	1	3	0	30	249.383	5	↓ MOL2 SDF SMILES Flexibase

36868531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(5-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[1-[(5-bromo-2-thienyl)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)	3.12	7.65	-43.25	2	3	1	34	329.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	6.28	-6.67	1	3	0	30	328.279	5	↓ MOL2 SDF SMILES Flexibase

36868532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(5-chloro-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[1-[(5-chloro-2-thienyl)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)	2.99	7.55	-43.2	2	3	1	34	284.836	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	6.18	-6.55	1	3	0	30	283.828	5	↓ MOL2 SDF SMILES Flexibase

36868552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(5-ethyl-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[1-[(5-ethyl-2-thienyl)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)	2.98	8.6	-41.98	2	3	1	34	278.445	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.22	-7.51	1	3	0	30	277.437	6	↓ MOL2 SDF SMILES Flexibase

36868630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-(2-thienylmethyl)pyrazol-4-yl]methyl]propan-1-amine N-[[3,5-dimethyl-1-(2-thienylmet…

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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)	2.69	7.67	-43	2	3	1	34	264.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	6.32	-6.62	1	3	0	30	263.41	6	↓ MOL2 SDF SMILES Flexibase

36868631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(5-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-1-amine N-[[1-[(5-bromo-2-thienyl)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)	3.62	8.4	-44.1	2	3	1	34	343.314	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.05	-6.52	1	3	0	30	342.306	6	↓ MOL2 SDF SMILES Flexibase

36868632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(5-chloro-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-1-amine N-[[1-[(5-chloro-2-thienyl)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)	3.49	8.3	-44.01	2	3	1	34	298.863	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	6.94	-6.47	1	3	0	30	297.855	6	↓ MOL2 SDF SMILES Flexibase

36868650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(5-ethyl-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-1-amine N-[[1-[(5-ethyl-2-thienyl)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)	3.48	9.3	-42.87	2	3	1	34	292.472	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	7.94	-6.75	1	3	0	30	291.464	7	↓ MOL2 SDF SMILES Flexibase

36868721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-(2-thienylmethyl)pyrazol-4-yl]methyl]propan-2-amine N-[[3,5-dimethyl-1-(2-thienylmet…

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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)	2.48	7.5	-38.82	2	3	1	34	264.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.28	-5.72	1	3	0	30	263.41	5	↓ MOL2 SDF SMILES Flexibase

36868722

Analogs

43263464
43263466

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(5-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-2-amine N-[[1-[(5-bromo-2-thienyl)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)	3.42	8.23	-38.82	2	3	1	34	343.314	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	7.03	-5.06	1	3	0	30	342.306	5	↓ MOL2 SDF SMILES Flexibase

36868723

Analogs

43254530
43254532

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(5-chloro-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-2-amine N-[[1-[(5-chloro-2-thienyl)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)	3.29	8.12	-38.83	2	3	1	34	298.863	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	6.93	-5.04	1	3	0	30	297.855	5	↓ MOL2 SDF SMILES Flexibase

36868741

Analogs

43243672
43243674

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(5-ethyl-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-2-amine N-[[1-[(5-ethyl-2-thienyl)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)	3.28	9.12	-40.52	2	3	1	34	292.472	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	7.92	-7.31	1	3	0	30	291.464	6	↓ MOL2 SDF SMILES Flexibase

36868914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(chloromethyl)-3,5-dimethyl-1-(2-thienylmethyl)pyrazole 4-(chloromethyl)-3,5-dimethyl-1-…

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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)	2.83	7.48	-7.07	0	2	0	18	240.759	3	↓ MOL2 SDF SMILES Flexibase

36868915

Analogs

43263464
43263466

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-bromo-2-thienyl)methyl]-4-(chloromethyl)-3,5-dimethyl-pyrazole 1-[(5-bromo-2-thienyl)methyl]-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)	3.76	8.21	-6.58	0	2	0	18	319.655	3	↓ MOL2 SDF SMILES Flexibase

36868916

Analogs

43254530
43254532

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(chloromethyl)-1-[(5-chloro-2-thienyl)methyl]-3,5-dimethyl-pyrazole 4-(chloromethyl)-1-[(5-chloro-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)	3.63	8.11	-6.55	0	2	0	18	275.204	3	↓ MOL2 SDF SMILES Flexibase

36868934

Analogs

43243672
43243674

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(chloromethyl)-1-[(5-ethyl-2-thienyl)methyl]-3,5-dimethyl-pyrazole 4-(chloromethyl)-1-[(5-ethyl-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)	3.62	9.1	-8.3	0	2	0	18	268.813	4	↓ MOL2 SDF SMILES Flexibase

62802715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3,5-dimethyl-1-(2-thienylmethyl)pyrazol-4-yl]ethanamine 2-[3,5-dimethyl-1-(2-thienylmeth…

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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	5	-49.01	3	3	1	45	236.364	4	↓ MOL2 SDF SMILES Flexibase

62802716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(5-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]ethanamine 2-[1-[(5-bromo-2-thienyl)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)	2.17	5.73	-48.48	3	3	1	45	315.26	4	↓ MOL2 SDF SMILES Flexibase

62802717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(5-chloro-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]ethanamine 2-[1-[(5-chloro-2-thienyl)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)	2.04	5.63	-48.45	3	3	1	45	270.809	4	↓ MOL2 SDF SMILES Flexibase

62802725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(5-ethyl-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]ethanamine 2-[1-[(5-ethyl-2-thienyl)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)	2.03	6.62	-50.55	3	3	1	45	264.418	5	↓ MOL2 SDF SMILES Flexibase

62802744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(4-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]ethanamine 2-[1-[(4-bromo-2-thienyl)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)	1.97	5.62	-50.16	3	3	1	45	315.26	4	↓ MOL2 SDF SMILES Flexibase

62802747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(3-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]ethanamine 2-[1-[(3-bromo-2-thienyl)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)	1.97	5.54	-50	3	3	1	45	315.26	4	↓ MOL2 SDF SMILES Flexibase

62803227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3,5-dimethyl-1-(2-thienylmethyl)pyrazol-4-yl]propan-2-amine (2R)-1-[3,5-dimethyl-1-(2-thieny…

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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)	1.64	5.75	-41.05	3	3	1	45	250.391	4	↓ MOL2 SDF SMILES Flexibase

62803228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3,5-dimethyl-1-(2-thienylmethyl)pyrazol-4-yl]propan-2-amine (2S)-1-[3,5-dimethyl-1-(2-thieny…

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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)	1.64	5.74	-43.22	3	3	1	45	250.391	4	↓ MOL2 SDF SMILES Flexibase

62803229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[1-[(5-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]propan-2-amine (2R)-1-[1-[(5-bromo-2-thienyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	6.47	-40.92	3	3	1	45	329.287	4	↓ MOL2 SDF SMILES Flexibase

62803230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[1-[(5-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]propan-2-amine (2S)-1-[1-[(5-bromo-2-thienyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	6.47	-42.94	3	3	1	45	329.287	4	↓ MOL2 SDF SMILES Flexibase

62803231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[1-[(5-chloro-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]propan-2-amine (2R)-1-[1-[(5-chloro-2-thienyl)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)	2.44	6.37	-40.9	3	3	1	45	284.836	4	↓ MOL2 SDF SMILES Flexibase

62803232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[1-[(5-chloro-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]propan-2-amine (2S)-1-[1-[(5-chloro-2-thienyl)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)	2.44	6.36	-43.06	3	3	1	45	284.836	4	↓ MOL2 SDF SMILES Flexibase

62803245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[1-[(5-ethyl-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]propan-2-amine (2R)-1-[1-[(5-ethyl-2-thienyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	7.36	-46.03	3	3	1	45	278.445	5	↓ MOL2 SDF SMILES Flexibase

62803246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[1-[(5-ethyl-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]propan-2-amine (2S)-1-[1-[(5-ethyl-2-thienyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	7.37	-41.95	3	3	1	45	278.445	5	↓ MOL2 SDF SMILES Flexibase

62803277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[1-[(4-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]propan-2-amine (2R)-1-[1-[(4-bromo-2-thienyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	6.36	-41.9	3	3	1	45	329.287	4	↓ MOL2 SDF SMILES Flexibase

62803278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[1-[(4-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]propan-2-amine (2S)-1-[1-[(4-bromo-2-thienyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	6.35	-45.57	3	3	1	45	329.287	4	↓ MOL2 SDF SMILES Flexibase

62803283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[1-[(3-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]propan-2-amine (2R)-1-[1-[(3-bromo-2-thienyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	6.28	-41.77	3	3	1	45	329.287	4	↓ MOL2 SDF SMILES Flexibase

62803284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[1-[(3-bromo-2-thienyl)methyl]-3,5-dimethyl-pyrazol-4-yl]propan-2-amine (2S)-1-[1-[(3-bromo-2-thienyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	6.28	-45.41	3	3	1	45	329.287	4	↓ MOL2 SDF SMILES Flexibase

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