ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20615645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-5-(2-thienyl)pyrazolo[5,1-b]pyrimidine-7-carboxylic 3-bromo-5-(2-thienyl)pyrazolo[5,…

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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)	2.80	6.39	-49.32	0	5	-1	70	323.151	2	↓ MOL2 SDF SMILES Flexibase

20615732

Analogs

36615666
36615671
36615768

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-(2-thienyl)pyrazolo[5,1-b]pyrimidine-7-carboxylic 3-chloro-5-(2-thienyl)pyrazolo[5…

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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)	2.67	6.29	-49.15	0	5	-1	70	278.7	2	↓ MOL2 SDF SMILES Flexibase

20615875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	3.94	9.31	-11.24	0	5	0	57	355.341	5	↓ MOL2 SDF SMILES Flexibase

2082432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-N-(cyanomethyl)-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide 3-bromo-N-(cyanomethyl)-5-(2-thi…

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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)	3.34	0.47	-11.39	1	6	0	83	430.209	4	↓ MOL2 SDF SMILES Flexibase

2786356

Analogs

2786546
2786825
2802590
1403903
374754

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-methyl-5-(5-methyl-2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 3-bromo-2-methyl-5-(5-methyl-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)	4.56	1.74	-7.25	0	3	0	30	376.201	2	↓ MOL2 SDF SMILES Flexibase

2786437

Analogs

2786485
2786678
2802590
1403904
2766701

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-2-methyl-5-(5-methyl-2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 3-chloro-2-methyl-5-(5-methyl-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)	4.43	2.35	-7.24	0	3	0	30	331.75	2	↓ MOL2 SDF SMILES Flexibase

2786485

Analogs

2786437

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-(5-ethyl-2-thienyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 3-chloro-5-(5-ethyl-2-thienyl)-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)	5.00	2.45	-6.8	0	3	0	30	345.777	3	↓ MOL2 SDF SMILES Flexibase

2786546

Analogs

2786356

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-5-(5-chloro-2-thienyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 3-bromo-5-(5-chloro-2-thienyl)-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)	5.14	1.31	-5.77	0	3	0	30	396.619	2	↓ MOL2 SDF SMILES Flexibase

2786678

Analogs

2786437

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-(5-chloro-2-thienyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 3-chloro-5-(5-chloro-2-thienyl)-…

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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)	5.01	1.92	-5.7	0	3	0	30	352.168	2	↓ MOL2 SDF SMILES Flexibase

2786825

Analogs

2786356

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-5-(5-ethyl-2-thienyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 3-bromo-5-(5-ethyl-2-thienyl)-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)	5.13	1.84	-6.86	0	3	0	30	390.228	3	↓ MOL2 SDF SMILES Flexibase

2792404

Analogs

4578337
4644338
19758332
2734306
1013676

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-chloro-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]acetic-acid 2-[[3-chloro-5-(2-thienyl)-7-(tr…

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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	6.74	-10.98	1	7	0	86	418.784	6	↓ MOL2 SDF SMILES Flexibase

2793103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-ethyl-2-thienyl)-N-isobutyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide 5-(5-ethyl-2-thienyl)-N-isobutyl…

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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)	4.42	1.26	-13.95	1	5	0	59	396.438	6	↓ MOL2 SDF SMILES Flexibase

2793133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-ethyl-2-thienyl)-N-hexyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide 5-(5-ethyl-2-thienyl)-N-hexyl-7-…

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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)	5.75	10.83	-14.16	1	5	0	59	424.492	9	↓ MOL2 SDF SMILES Flexibase

2793136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-ethyl-2-thienyl)-N-hexyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide 5-(5-ethyl-2-thienyl)-N-hexyl-7-…

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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)	6.06	10.71	-7.69	1	5	0	59	424.492	9	↓ MOL2 SDF SMILES Flexibase

2793221

Analogs

4578337
4644338
4713930
12374997
20614112

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-hexyl-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide 3-chloro-N-hexyl-5-(2-thienyl)-7…

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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	9.72	-9.24	1	5	0	59	430.883	8	↓ MOL2 SDF SMILES Flexibase

2802590

Analogs

374754
2786356

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(difluoromethyl)-2-methyl-5-(5-methyl-2-thienyl)pyrazolo[1,5-a]pyrimidine 7-(difluoromethyl)-2-methyl-5-(5…

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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)	3.47	1.88	-9.63	0	3	0	30	279.315	2	↓ MOL2 SDF SMILES Flexibase

2802785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-5-(2-thienyl)pyrazolo[1,5-a]pyrimidine 2-methyl-7-(1,1,2,2,2-pentafluor…

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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)	4.24	3.74	-8.04	0	3	0	30	333.285	3	↓ MOL2 SDF SMILES Flexibase

2804510

Analogs

4118692

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[3-chloro-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]propyl-dime 3-[[3-chloro-5-(2-thienyl)-7-(tr…

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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)	3.72	8.73	-43.29	2	6	1	64	432.879	7	↓ MOL2 SDF SMILES Flexibase

2804638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-chloro-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]ethyl-dieth 2-[[3-chloro-5-(2-thienyl)-7-(tr…

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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)	4.20	9.46	-41.73	2	6	1	64	446.906	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.20	7.24	-10.25	1	6	0	63	445.898	8	↓ MOL2 SDF SMILES Flexibase

2804906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-(3-methoxypropyl)-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamid 3-chloro-N-(3-methoxypropyl)-5-(…

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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)	3.68	6.45	-10.22	1	6	0	69	418.828	7	↓ MOL2 SDF SMILES Flexibase

2804978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-(3-isopropoxypropyl)-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxa 3-chloro-N-(3-isopropoxypropyl)-…

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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)	4.41	8.18	-10.74	1	6	0	69	446.882	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 74626
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 = 74626 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=74626&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": "74626"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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