ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

751011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[(2,4-dimethylphenyl)carbamoyl-isobutyl-amino]ace N-[5-tert-butyl-2-(4-methoxyphen…

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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)	6.66	14.9	-18.92	2	8	0	88	505.663	9	↓ MOL2 SDF SMILES Flexibase

751017

Analogs

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Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[(3,4-dimethylphenyl)carbamoyl-isobutyl-amino]ace N-[5-tert-butyl-2-(4-methoxyphen…

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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)	6.66	14.4	-18.85	2	8	0	88	505.663	9	↓ MOL2 SDF SMILES Flexibase

751019

Analogs

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Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[(2,3-dimethylphenyl)carbamoyl-isobutyl-amino]ace N-[5-tert-butyl-2-(4-methoxyphen…

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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)	6.63	14.84	-18.94	2	8	0	88	505.663	9	↓ MOL2 SDF SMILES Flexibase

751021

Analogs

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Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[(3-chloro-4-fluoro-phenyl)carbamoyl-isobutyl-ami N-[5-tert-butyl-2-(4-methoxyphen…

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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)	6.60	13.76	-19.55	2	8	0	88	530.044	9	↓ MOL2 SDF SMILES Flexibase

751027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[ethyl(m-tolylcarbamoyl)amino]acetamide N-[5-tert-butyl-2-(4-methoxyphen…

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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)	5.51	12.57	-19.79	2	8	0	88	463.582	8	↓ MOL2 SDF SMILES Flexibase

751029

Analogs

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Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[ethyl(p-tolylcarbamoyl)amino]acetamide N-[5-tert-butyl-2-(4-methoxyphen…

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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)	5.54	12.56	-19.9	2	8	0	88	463.582	8	↓ MOL2 SDF SMILES Flexibase

751031

Analogs

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Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[ethyl-[(3-fluorophenyl)carbamoyl]amino]acetamide N-[5-tert-butyl-2-(4-methoxyphen…

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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)	5.23	11.96	-18.22	2	8	0	88	467.545	8	↓ MOL2 SDF SMILES Flexibase

751035

Analogs

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Popular Name: 2-[(2-bromophenyl)carbamoyl-ethyl-amino]-N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]acetamide 2-[(2-bromophenyl)carbamoyl-ethy…

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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)	5.85	12.67	-18.13	2	8	0	88	528.451	8	↓ MOL2 SDF SMILES Flexibase

751037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-bromophenyl)carbamoyl-ethyl-amino]-N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]acetamide 2-[(3-bromophenyl)carbamoyl-ethy…

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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)	5.87	12.48	-20.43	2	8	0	88	528.451	8	↓ MOL2 SDF SMILES Flexibase

751040

Analogs

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Popular Name: 2-[(4-bromophenyl)carbamoyl-ethyl-amino]-N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]acetamide 2-[(4-bromophenyl)carbamoyl-ethy…

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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)	5.90	12.5	-21.31	2	8	0	88	528.451	8	↓ MOL2 SDF SMILES Flexibase

751041

Analogs

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Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[(3,4-difluorophenyl)carbamoyl-ethyl-amino]acetam N-[5-tert-butyl-2-(4-methoxyphen…

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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)	5.34	11.99	-24.86	2	8	0	88	485.535	8	↓ MOL2 SDF SMILES Flexibase

751043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[(3,4-dimethylphenyl)carbamoyl-ethyl-amino]acetam N-[5-tert-butyl-2-(4-methoxyphen…

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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)	5.91	13.13	-18.41	2	8	0	88	477.609	8	↓ MOL2 SDF SMILES Flexibase

751084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[(3,4-dichlorophenyl)carbamoyl-methyl-amino]aceta N-[5-tert-butyl-2-(4-methoxyphen…

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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)	5.99	11.88	-24.2	2	8	0	88	504.418	7	↓ MOL2 SDF SMILES Flexibase

751085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[(3-chlorophenyl)carbamoyl-methyl-amino]acetamide N-[5-tert-butyl-2-(4-methoxyphen…

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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)	5.36	11.4	-21.77	2	8	0	88	469.973	7	↓ MOL2 SDF SMILES Flexibase

751090

Analogs

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Popular Name: 2-[(2-bromophenyl)carbamoyl-methyl-amino]-N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]acetamide 2-[(2-bromophenyl)carbamoyl-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)	5.47	11.65	-20.68	2	8	0	88	514.424	7	↓ MOL2 SDF SMILES Flexibase

751092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-bromophenyl)carbamoyl-methyl-amino]-N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]acetamide 2-[(3-bromophenyl)carbamoyl-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)	5.50	11.5	-21.69	2	8	0	88	514.424	7	↓ MOL2 SDF SMILES Flexibase

751094

Analogs

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Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[(2,6-diisopropylphenyl)carbamoyl-methyl-amino]ac N-[5-tert-butyl-2-(4-methoxyphen…

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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)	5.76	14.61	-18.69	2	8	0	88	519.69	9	↓ MOL2 SDF SMILES Flexibase

751096

Analogs

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Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[(4-ethylphenyl)carbamoyl-methyl-amino]acetamide N-[5-tert-butyl-2-(4-methoxyphen…

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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)	5.63	12.28	-23.82	2	8	0	88	463.582	8	↓ MOL2 SDF SMILES Flexibase

751097

Analogs

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Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[methyl(p-cumenylcarbamoyl)amino]acetamide N-[5-tert-butyl-2-(4-methoxyphen…

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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)	6.22	12.78	-23.64	2	8	0	88	477.609	8	↓ MOL2 SDF SMILES Flexibase

751099

Analogs

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Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]ami N-[5-tert-butyl-2-(4-methoxyphen…

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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)	5.61	11.91	-23.57	2	8	0	88	503.525	8	↓ MOL2 SDF SMILES Flexibase

751101

Analogs

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Popular Name: N-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methyl-amino]aceta N-[5-tert-butyl-2-(4-methoxyphen…

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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)	5.54	12.18	-24.08	2	8	0	88	463.582	7	↓ MOL2 SDF SMILES Flexibase

33445746

Analogs

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Popular Name: N-[5-tert-butyl-2-(2,4-dimethylphenyl)pyrazol-3-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)a N-[5-tert-butyl-2-(2,4-dimethylp…

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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)	5.95	13.18	-23.03	2	9	0	98	521.662	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1041
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 = 1041 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1041&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": "1041"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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