ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53441965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-3-(4-methylpyrazol-1-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide N-ethyl-3-(4-methylpyrazol-1-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)	1.14	6.7	-10.34	0	5	0	47	265.357	6	↓ MOL2 SDF SMILES Flexibase

2781527

Analogs

2781528
2781529
2781530
2782222
2782223

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]prop 3-[4-bromo-5-methyl-3-(trifluoro…

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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)	2.56	5.38	-9.14	1	5	0	56	398.223	6	↓ MOL2 SDF SMILES Flexibase

2781528

Analogs

2781529
2781530
2782222
2782223
2782224

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]prop 3-[4-bromo-5-methyl-3-(trifluoro…

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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)	2.56	0.29	-8.57	1	5	0	56	398.223	6	↓ MOL2 SDF SMILES Flexibase

2781529

Analogs

2781530
2782222
2782223
2782224
2782225

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]prop 3-[4-bromo-5-methyl-3-(trifluoro…

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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)	2.56	0.2	-8.37	1	5	0	56	398.223	6	↓ MOL2 SDF SMILES Flexibase

2781530

Analogs

2782222
2782223
2782224
2782225
2781527

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]prop 3-[4-bromo-5-methyl-3-(trifluoro…

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)	2.56	5.32	-9.13	1	5	0	56	398.223	6	↓ MOL2 SDF SMILES Flexibase

2781988

Analogs

2794232
2805140
6921776
6921777
17887842

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-methyl-4-nitro-pyrazol-1-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propionamide 3-(5-methyl-4-nitro-pyrazol-1-yl…

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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)	0.25	3.66	-10.75	1	8	0	102	282.3	6	↓ MOL2 SDF SMILES Flexibase

2781989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-methyl-4-nitro-pyrazol-1-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propionamide 3-(5-methyl-4-nitro-pyrazol-1-yl…

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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)	0.25	3.6	-11.04	1	8	0	102	282.3	6	↓ MOL2 SDF SMILES Flexibase

2782009

Analogs

6527452
17948486
17994259
2778763
2778764

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-methyl-4-nitro-pyrazol-1-yl)-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]propionamide 3-(3-methyl-4-nitro-pyrazol-1-yl…

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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)	0.58	-0.42	-10.07	1	8	0	101	296.327	6	↓ MOL2 SDF SMILES Flexibase

2782010

Analogs

6527452
17948486
17994259
2778763
2778764

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-methyl-4-nitro-pyrazol-1-yl)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]propionamide 3-(3-methyl-4-nitro-pyrazol-1-yl…

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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)	0.58	5.09	-10.12	1	8	0	102	296.327	6	↓ MOL2 SDF SMILES Flexibase

2782011

Analogs

6527452
17948486
17994259
2778763
2778764

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-methyl-4-nitro-pyrazol-1-yl)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]propionamide 3-(3-methyl-4-nitro-pyrazol-1-yl…

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)	0.58	4.48	-10.15	1	8	0	102	296.327	6	↓ MOL2 SDF SMILES Flexibase

2782222

Analogs

2805159
27969396
27969399
2781529
2781527

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]pro 3-[4-chloro-5-methyl-3-(trifluor…

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)	2.43	0.38	-9.16	1	5	0	56	353.772	6	↓ MOL2 SDF SMILES Flexibase

2782223

Analogs

2805159
27969396
27969399
2781529
2781527

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]pro 3-[4-chloro-5-methyl-3-(trifluor…

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)	2.43	0.9	-8.51	1	5	0	56	353.772	6	↓ MOL2 SDF SMILES Flexibase

2782224

Analogs

2805159
27969396
27969399
2781529
2781527

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]pro 3-[4-chloro-5-methyl-3-(trifluor…

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)	2.43	0.79	-8.3	1	5	0	56	353.772	6	↓ MOL2 SDF SMILES Flexibase

2782225

Analogs

2805159
27969396
27969399
2781529
2781527

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]pro 3-[4-chloro-5-methyl-3-(trifluor…

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)	2.43	0.34	-9.11	1	5	0	56	353.772	6	↓ MOL2 SDF SMILES Flexibase

2803988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(4-bromopyrazol-1-yl)-2-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propionamide (2S)-3-(4-bromopyrazol-1-yl)-2-m…

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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)	1.35	-2.43	-7.19	1	5	0	56	316.199	5	↓ MOL2 SDF SMILES Flexibase

2803989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(4-bromopyrazol-1-yl)-2-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propionamide (2R)-3-(4-bromopyrazol-1-yl)-2-m…

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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)	1.35	4.03	-6.94	1	5	0	56	316.199	5	↓ MOL2 SDF SMILES Flexibase

2803990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(4-bromopyrazol-1-yl)-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propionamide (2S)-3-(4-bromopyrazol-1-yl)-2-m…

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)	1.35	-2.45	-7.87	1	5	0	56	316.199	5	↓ MOL2 SDF SMILES Flexibase

2803991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(4-bromopyrazol-1-yl)-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propionamide (2R)-3-(4-bromopyrazol-1-yl)-2-m…

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)	1.35	-2.49	-7.38	1	5	0	56	316.199	5	↓ MOL2 SDF SMILES Flexibase

2804010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(4-chloropyrazol-1-yl)-2-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propionamide (2S)-3-(4-chloropyrazol-1-yl)-2-…

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)	1.22	-1.81	-7.26	1	5	0	56	271.748	5	↓ MOL2 SDF SMILES Flexibase

2804011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propionamide (2R)-3-(4-chloropyrazol-1-yl)-2-…

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)	1.22	-1.78	-6.99	1	5	0	56	271.748	5	↓ MOL2 SDF SMILES Flexibase

2804012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(4-chloropyrazol-1-yl)-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propionamide (2S)-3-(4-chloropyrazol-1-yl)-2-…

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)	1.22	3.8	-7.92	1	5	0	56	271.748	5	↓ MOL2 SDF SMILES Flexibase

2804013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propionamide (2R)-3-(4-chloropyrazol-1-yl)-2-…

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)	1.22	-1.87	-7.46	1	5	0	56	271.748	5	↓ MOL2 SDF SMILES Flexibase

2804700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propionam 3-[4-chloro-5-methyl-3-(trifluor…

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)	2.10	-0.3	-9.99	1	5	0	56	339.745	6	↓ MOL2 SDF SMILES Flexibase

2804701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propionam 3-[4-chloro-5-methyl-3-(trifluor…

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)	2.10	-0.49	-10.27	1	5	0	56	339.745	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 61339
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 = 61339 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=61339&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": "61339"        

    });
</script>

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