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ZINC Item

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53336090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazole-4-carboxylic 1-[[(2S)-tetrahydrofuran-2-yl]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)	0.26	4.24	-52.14	0	5	-1	67	195.198	3	↓ MOL2 SDF SMILES Flexibase

53336093

Analogs

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Popular Name: 1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazole-4-carboxylic 1-[[(2R)-tetrahydrofuran-2-yl]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)	0.26	4.03	-52.01	0	5	-1	67	195.198	3	↓ MOL2 SDF SMILES Flexibase

53336099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazole-4-carboxylic 3,5-dimethyl-1-[[(2S)-tetrahydro…

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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)	0.70	4.97	-53.72	0	5	-1	67	223.252	3	↓ MOL2 SDF SMILES Flexibase

53336102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazole-4-carboxylic 3,5-dimethyl-1-[[(2R)-tetrahydro…

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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)	0.70	4.99	-52.47	0	5	-1	67	223.252	3	↓ MOL2 SDF SMILES Flexibase

53336110

Analogs

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Popular Name: 2-[3,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]acetic 2-[3,5-dimethyl-1-[[(2S)-tetrahy…

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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)	0.56	5.71	-54.78	0	5	-1	67	237.279	4	↓ MOL2 SDF SMILES Flexibase

53336113

Analogs

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Popular Name: 2-[3,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]acetic 2-[3,5-dimethyl-1-[[(2R)-tetrahy…

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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)	0.56	5.72	-53.66	0	5	-1	67	237.279	4	↓ MOL2 SDF SMILES Flexibase

53338457

Analogs

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Popular Name: 3,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazole-4-carbaldehyde 3,5-dimethyl-1-[[(2S)-tetrahydro…

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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)	0.92	4.25	-14.29	0	4	0	44	208.261	3	↓ MOL2 SDF SMILES Flexibase

53338461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazole-4-carbaldehyde 3,5-dimethyl-1-[[(2R)-tetrahydro…

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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)	0.92	4.28	-10.67	0	4	0	44	208.261	3	↓ MOL2 SDF SMILES Flexibase

53338470

Analogs

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Popular Name: [3,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]methanol [3,5-dimethyl-1-[[(2S)-tetrahydr…

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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)	0.47	1.69	-12.29	1	4	0	47	210.277	3	↓ MOL2 SDF SMILES Flexibase

53338472

Analogs

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Popular Name: [3,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]methanol [3,5-dimethyl-1-[[(2R)-tetrahydr…

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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)	0.47	1.7	-9.93	1	4	0	47	210.277	3	↓ MOL2 SDF SMILES Flexibase

53338480

Analogs

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Popular Name: [3,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]methanamine [3,5-dimethyl-1-[[(2S)-tetrahydr…

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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)	0.32	2.41	-48.02	3	4	1	55	210.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	2.01	-10.05	2	4	0	53	209.293	3	↓ MOL2 SDF SMILES Flexibase

53338483

Analogs

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Popular Name: [3,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]methanamine [3,5-dimethyl-1-[[(2R)-tetrahydr…

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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)	0.32	2.42	-44.05	3	4	1	55	210.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	2.02	-7.34	2	4	0	53	209.293	3	↓ MOL2 SDF SMILES Flexibase

53338485

Analogs

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

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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	4.28	-42.78	2	4	1	44	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	2.83	-8.82	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase

53338488

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	4.29	-38.87	2	4	1	44	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	2.84	-6.79	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase

53338491

Analogs

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

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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)	1.07	5.36	-38.38	2	4	1	44	238.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.99	-6.79	1	4	0	39	237.347	5	↓ MOL2 SDF SMILES Flexibase

53338494

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.07	5.17	-42.51	2	4	1	44	238.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.8	-8.74	1	4	0	39	237.347	5	↓ MOL2 SDF SMILES Flexibase

53338496

Analogs

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

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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)	1.57	6.11	-39.06	2	4	1	44	252.382	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	4.75	-6.68	1	4	0	39	251.374	6	↓ MOL2 SDF SMILES Flexibase

53338498

Analogs

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

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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)	1.57	5.92	-43.32	2	4	1	44	252.382	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	4.56	-8.6	1	4	0	39	251.374	6	↓ MOL2 SDF SMILES Flexibase

53338502

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.36	5.66	-40.16	2	4	1	44	252.382	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.45	-8.46	1	4	0	39	251.374	5	↓ MOL2 SDF SMILES Flexibase

53338504

Analogs

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

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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)	1.36	5.68	-36.42	2	4	1	44	252.382	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.46	-6.41	1	4	0	39	251.374	5	↓ MOL2 SDF SMILES Flexibase

53338554

Analogs

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Popular Name: 4-(chloromethyl)-3,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]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)	1.71	5.65	-9.98	0	3	0	27	228.723	3	↓ MOL2 SDF SMILES Flexibase

53338557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(chloromethyl)-3,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]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)	1.71	5.66	-7.64	0	3	0	27	228.723	3	↓ MOL2 SDF SMILES Flexibase

54713702

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-N-[1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]propanamide (2R)-3-chloro-2-methyl-N-[1-[[(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)	1.22	4.47	-14.49	1	5	0	56	271.748	5	↓ MOL2 SDF SMILES Flexibase

54713703

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-N-[1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]propanamide (2S)-3-chloro-2-methyl-N-[1-[[(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)	1.22	4.48	-14.43	1	5	0	56	271.748	5	↓ MOL2 SDF SMILES Flexibase

54713704

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-N-[1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]propanamide (2R)-3-chloro-2-methyl-N-[1-[[(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)	1.22	4.28	-12.45	1	5	0	56	271.748	5	↓ MOL2 SDF SMILES Flexibase

54713705

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-N-[1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]propanamide (2S)-3-chloro-2-methyl-N-[1-[[(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)	1.22	4.29	-12.47	1	5	0	56	271.748	5	↓ MOL2 SDF SMILES Flexibase

54715975

Analogs

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Popular Name: 1-[3,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]ethanone 1-[3,5-dimethyl-1-[[(2S)-tetrahy…

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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)	1.03	5.05	-11.97	0	4	0	44	222.288	3	↓ MOL2 SDF SMILES Flexibase

54715976

Analogs

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Popular Name: 1-[3,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]ethanone 1-[3,5-dimethyl-1-[[(2R)-tetrahy…

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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)	1.03	5.08	-9.38	0	4	0	44	222.288	3	↓ MOL2 SDF SMILES Flexibase

54716065

Analogs

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Popular Name: 1-[1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]ethanone 1-[1-[[(2S)-tetrahydrofuran-2-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)	0.59	4.17	-10.54	0	4	0	44	194.234	3	↓ MOL2 SDF SMILES Flexibase

54716066

Analogs

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Popular Name: 1-[1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]ethanone 1-[1-[[(2R)-tetrahydrofuran-2-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)	0.59	3.95	-10.27	0	4	0	44	194.234	3	↓ MOL2 SDF SMILES Flexibase

54716153

Analogs

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Popular Name: 1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazole-4-carbaldehyde 1-[[(2S)-tetrahydrofuran-2-yl]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)	0.48	3.38	-15	0	4	0	44	180.207	3	↓ MOL2 SDF SMILES Flexibase

54716154

Analogs

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Popular Name: 1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazole-4-carbaldehyde 1-[[(2R)-tetrahydrofuran-2-yl]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)	0.48	3.17	-12.84	0	4	0	44	180.207	3	↓ MOL2 SDF SMILES Flexibase

54716235

Analogs

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Popular Name: 1-[1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]propan-1-one 1-[1-[[(2S)-tetrahydrofuran-2-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)	1.09	4.99	-10.36	0	4	0	44	208.261	4	↓ MOL2 SDF SMILES Flexibase

54716236

Analogs

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Popular Name: 1-[1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]propan-1-one 1-[1-[[(2R)-tetrahydrofuran-2-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)	1.09	4.78	-10.02	0	4	0	44	208.261	4	↓ MOL2 SDF SMILES Flexibase

54716326

Analogs

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Popular Name: 1-[3,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]propan-1-one 1-[3,5-dimethyl-1-[[(2S)-tetrahy…

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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)	1.53	6.07	-10.74	0	4	0	44	236.315	4	↓ MOL2 SDF SMILES Flexibase

54716327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]propan-1-one 1-[3,5-dimethyl-1-[[(2R)-tetrahy…

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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)	1.53	5.86	-12.9	0	4	0	44	236.315	4	↓ MOL2 SDF SMILES Flexibase

54716435

Analogs

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Popular Name: (1R)-1-[3,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]ethanamine (1R)-1-[3,5-dimethyl-1-[[(2S)-te…

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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	3.17	-44.89	3	4	1	55	224.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.00	2.84	-9.92	2	4	0	53	223.32	3	↓ MOL2 SDF SMILES Flexibase

54716436

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Popular Name: (1R)-1-[3,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]ethanamine (1R)-1-[3,5-dimethyl-1-[[(2R)-te…

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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	3.19	-41.99	3	4	1	55	224.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.00	2.86	-7.66	2	4	0	53	223.32	3	↓ MOL2 SDF SMILES Flexibase

54716437

Analogs

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Popular Name: (1S)-1-[3,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]ethanamine (1S)-1-[3,5-dimethyl-1-[[(2S)-te…

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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	3.09	-47.73	3	4	1	55	224.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.00	3.09	-9.48	2	4	0	53	223.32	3	↓ MOL2 SDF SMILES Flexibase

54716438

Analogs

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Popular Name: (1S)-1-[3,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]ethanamine (1S)-1-[3,5-dimethyl-1-[[(2R)-te…

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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	3.12	-42.68	3	4	1	55	224.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.00	3.11	-6.9	2	4	0	53	223.32	3	↓ MOL2 SDF SMILES Flexibase

54716613

Analogs

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

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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)	-0.50	4.16	-41.25	3	4	1	55	238.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.50	3.82	-7.68	2	4	0	53	237.347	4	↓ MOL2 SDF SMILES Flexibase

54716614

Analogs

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Popular Name: (1R)-1-[3,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]propan-1-amine (1R)-1-[3,5-dimethyl-1-[[(2S)-te…

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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)	-0.50	4.26	-42.62	3	4	1	55	238.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.50	3.95	-6.51	2	4	0	53	237.347	4	↓ MOL2 SDF SMILES Flexibase

54716615

Analogs

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Popular Name: (1S)-1-[3,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]propan-1-amine (1S)-1-[3,5-dimethyl-1-[[(2R)-te…

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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)	-0.50	3.97	-44.4	3	4	1	55	238.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.50	3.63	-9.88	2	4	0	53	237.347	4	↓ MOL2 SDF SMILES Flexibase

54716616

Analogs

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

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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)	-0.50	4.06	-45.48	3	4	1	55	238.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.50	3.76	-8.71	2	4	0	53	237.347	4	↓ MOL2 SDF SMILES Flexibase

54716756

Analogs

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Popular Name: [1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]methanamine [1-[[(2S)-tetrahydrofuran-2-yl]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)	-0.13	1.67	-47.68	3	4	1	55	182.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.13	1.27	-9.04	2	4	0	53	181.239	3	↓ MOL2 SDF SMILES Flexibase

54716757

Analogs

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Popular Name: [1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]methanamine [1-[[(2R)-tetrahydrofuran-2-yl]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)	-0.13	1.48	-44.9	3	4	1	55	182.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.13	1.08	-7.76	2	4	0	53	181.239	3	↓ MOL2 SDF SMILES Flexibase

54716863

Analogs

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Popular Name: (1S)-1-[1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]ethanamine (1S)-1-[1-[[(2S)-tetrahydrofuran…

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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)	-1.45	2.33	-45.62	3	4	1	55	196.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.45	2	-8.62	2	4	0	53	195.266	3	↓ MOL2 SDF SMILES Flexibase

54716864

Analogs

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Popular Name: (1R)-1-[1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]ethanamine (1R)-1-[1-[[(2S)-tetrahydrofuran…

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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)	-1.45	2.34	-45.41	3	4	1	55	196.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.45	2	-8.5	2	4	0	53	195.266	3	↓ MOL2 SDF SMILES Flexibase

54716865

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Popular Name: (1S)-1-[1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]ethanamine (1S)-1-[1-[[(2R)-tetrahydrofuran…

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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)	-1.45	2.14	-44.64	3	4	1	55	196.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.45	1.81	-7.43	2	4	0	53	195.266	3	↓ MOL2 SDF SMILES Flexibase

54716866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-yl]ethanamine (1R)-1-[1-[[(2R)-tetrahydrofuran…

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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)	-1.45	2.14	-43.54	3	4	1	55	196.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.45	1.8	-7.1	2	4	0	53	195.266	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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page.format = targets
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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 = 45027 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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', {
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