ZINC 12

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ZINC Item

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67337018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: aziridin-1-yl-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propyl-pyrazol-4-yl]methanone aziridin-1-yl-[3-[4-(2-ethoxyphe…

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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)	2.07	6.83	-26.21	0	9	0	88	447.561	8	↓ MOL2 SDF SMILES Flexibase

67337087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propyl-pyrazol-4-yl]-[(2S)-2-methylaziridin-1-yl]met [3-[4-(2-ethoxyphenyl)piperazin-…

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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	7.52	-26.27	0	9	0	88	461.588	8	↓ MOL2 SDF SMILES Flexibase

67337089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-propyl-pyrazol-4-yl]-[(2R)-2-methylaziridin-1-yl]met [3-[4-(2-ethoxyphenyl)piperazin-…

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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	7.52	-26.26	0	9	0	88	461.588	8	↓ MOL2 SDF SMILES Flexibase

67337120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: aziridin-1-yl-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methyl-pyrazol-4-yl]methanone aziridin-1-yl-[3-[4-(2-chlorophe…

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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)	1.43	5.57	-26.79	0	8	0	79	409.899	4	↓ MOL2 SDF SMILES Flexibase

67337232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methyl-pyrazol-4-yl]-[(2R)-2-methylaziridin-1-yl]met [3-[4-(2-chlorophenyl)piperazin-…

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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)	1.80	6.25	-26.95	0	8	0	79	423.926	4	↓ MOL2 SDF SMILES Flexibase

67337234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-methyl-pyrazol-4-yl]-[(2S)-2-methylaziridin-1-yl]met [3-[4-(2-chlorophenyl)piperazin-…

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)	1.80	6.25	-26.95	0	8	0	79	423.926	4	↓ MOL2 SDF SMILES Flexibase

67337596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: aziridin-1-yl-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-propyl-pyrazol-4-yl]methanone aziridin-1-yl-[3-[4-(3-chlorophe…

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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)	2.34	6.61	-25.61	0	8	0	79	437.953	6	↓ MOL2 SDF SMILES Flexibase

67337668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-propyl-pyrazol-4-yl]-[(2S)-2-methylaziridin-1-yl]met [3-[4-(3-chlorophenyl)piperazin-…

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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)	2.70	7.31	-25.6	0	8	0	79	451.98	6	↓ MOL2 SDF SMILES Flexibase

67337671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-propyl-pyrazol-4-yl]-[(2R)-2-methylaziridin-1-yl]met [3-[4-(3-chlorophenyl)piperazin-…

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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)	2.70	7.31	-25.58	0	8	0	79	451.98	6	↓ MOL2 SDF SMILES Flexibase

67337771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methyl-pyrazol-4-yl]-[(2R)-2-methylaziridin-1-yl]met [3-[4-(4-chlorophenyl)piperazin-…

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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)	1.84	5.68	-26.6	0	8	0	79	423.926	4	↓ MOL2 SDF SMILES Flexibase

67337773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methyl-pyrazol-4-yl]-[(2S)-2-methylaziridin-1-yl]met [3-[4-(4-chlorophenyl)piperazin-…

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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)	1.84	5.68	-26.6	0	8	0	79	423.926	4	↓ MOL2 SDF SMILES Flexibase

67337800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: aziridin-1-yl-[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propyl-pyrazol-4-yl]methanone aziridin-1-yl-[3-[4-(4-chlorophe…

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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)	2.36	6.62	-25.62	0	8	0	79	437.953	6	↓ MOL2 SDF SMILES Flexibase

67337873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propyl-pyrazol-4-yl]-[(2S)-2-methylaziridin-1-yl]met [3-[4-(4-chlorophenyl)piperazin-…

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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)	2.72	7.32	-25.66	0	8	0	79	451.98	6	↓ MOL2 SDF SMILES Flexibase

67337875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-propyl-pyrazol-4-yl]-[(2R)-2-methylaziridin-1-yl]met [3-[4-(4-chlorophenyl)piperazin-…

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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)	2.72	7.32	-25.68	0	8	0	79	451.98	6	↓ MOL2 SDF SMILES Flexibase

67337975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]sulfonyl-1-methyl-pyrazol-4-yl]-[(2S)-2-methylaziridi [3-[4-(5-chloro-2-methyl-phenyl)…

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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)	2.22	7.2	-21.53	0	8	0	79	437.953	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	7.04	-49.05	1	8	1	80	438.961	4	↓ MOL2 SDF SMILES Flexibase

67337980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]sulfonyl-1-methyl-pyrazol-4-yl]-[(2R)-2-methylaziridi [3-[4-(5-chloro-2-methyl-phenyl)…

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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)	2.22	7.2	-21.76	0	8	0	79	437.953	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	7.04	-49.42	1	8	1	80	438.961	4	↓ MOL2 SDF SMILES Flexibase

67338071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]sulfonyl-1-ethyl-pyrazol-4-yl]-[(2S)-2-methylaziridin [3-[4-(5-chloro-2-methyl-phenyl)…

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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)	2.60	7.85	-25.08	0	8	0	79	451.98	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.91	-55.1	1	8	1	80	452.988	5	↓ MOL2 SDF SMILES Flexibase

67338074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]sulfonyl-1-ethyl-pyrazol-4-yl]-[(2R)-2-methylaziridin [3-[4-(5-chloro-2-methyl-phenyl)…

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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)	2.60	7.85	-25.04	0	8	0	79	451.98	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.91	-55.03	1	8	1	80	452.988	5	↓ MOL2 SDF SMILES Flexibase

67338323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: aziridin-1-yl-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-pyrazol-4-yl]methanone aziridin-1-yl-[3-[4-(2,3-dimethy…

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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)	1.98	7.19	-25.21	0	8	0	79	417.535	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	7.3	-51.34	1	8	1	80	418.543	5	↓ MOL2 SDF SMILES Flexibase

67338427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-pyrazol-4-yl]-[(2S)-2-methylaziridin-1-yl] [3-[4-(2,3-dimethylphenyl)pipera…

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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)	2.34	7.88	-25.3	0	8	0	79	431.562	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.93	-53.1	1	8	1	80	432.57	5	↓ MOL2 SDF SMILES Flexibase

67338431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-pyrazol-4-yl]-[(2R)-2-methylaziridin-1-yl] [3-[4-(2,3-dimethylphenyl)pipera…

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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)	2.34	7.88	-25.27	0	8	0	79	431.562	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.93	-53.04	1	8	1	80	432.57	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 517345
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 = 517345 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=517345&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": "517345"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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