ZINC 12

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ZINC Item

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30831788

Analogs

15826426
15826428

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-[2-[(1R)-1-methylpropoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic (7S)-7-[2-[(1R)-1-methylpropoxy]…

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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)	1.86	8.15	-44.39	0	8	-1	105	314.325	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	7.89	-21.09	1	8	0	107	315.333	5	↓ MOL2 SDF SMILES Flexibase

30831790

Analogs

15826426
15826428

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-[2-[(1S)-1-methylpropoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic (7S)-7-[2-[(1S)-1-methylpropoxy]…

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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)	1.86	8.15	-44.23	0	8	-1	105	314.325	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	7.89	-21.12	1	8	0	107	315.333	5	↓ MOL2 SDF SMILES Flexibase

30831791

Analogs

15826426
15826428

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-[2-[(1R)-1-methylpropoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic (7R)-7-[2-[(1R)-1-methylpropoxy]…

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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)	1.86	8.15	-44.26	0	8	-1	105	314.325	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	7.89	-21.17	1	8	0	107	315.333	5	↓ MOL2 SDF SMILES Flexibase

30831793

Analogs

15826426
15826428

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-[2-[(1S)-1-methylpropoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic (7R)-7-[2-[(1S)-1-methylpropoxy]…

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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)	1.86	8.15	-44.35	0	8	-1	105	314.325	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	7.89	-21.09	1	8	0	107	315.333	5	↓ MOL2 SDF SMILES Flexibase

19441177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(2,5-dimethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic (7S)-7-(2,5-dimethylphenyl)-4,7-…

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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)	1.43	6.78	-45.32	0	7	-1	96	270.272	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	7.23	-22.52	1	7	0	98	271.28	2	↓ MOL2 SDF SMILES Flexibase

19441179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2,5-dimethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic (7R)-7-(2,5-dimethylphenyl)-4,7-…

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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)	1.43	6.85	-45.66	0	7	-1	96	270.272	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	7.31	-22.84	1	7	0	98	271.28	2	↓ MOL2 SDF SMILES Flexibase

53943866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (7S)-7-(4-hydroxyphenyl)-5-methy…

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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)	0.09	0.41	-30.05	3	8	0	119	272.268	2	↓ MOL2 SDF SMILES Flexibase

53943868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (7R)-7-(4-hydroxyphenyl)-5-methy…

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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)	0.09	0.2	-22.65	3	8	0	119	272.268	2	↓ MOL2 SDF SMILES Flexibase

1789462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-(3-bromo-4,5-dimethoxy-phenyl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamid (6R,7S)-7-(3-bromo-4,5-dimethoxy…

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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)	1.15	3.01	-24.29	2	9	0	118	395.217	4	↓ MOL2 SDF SMILES Flexibase

1789469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-(3-bromo-5-ethoxy-4-methoxy-phenyl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carbo (6S,7R)-7-(3-bromo-5-ethoxy-4-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)	1.53	3.94	-22.43	2	9	0	118	409.244	5	↓ MOL2 SDF SMILES Flexibase

1789472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-(3-bromo-5-ethoxy-4-methoxy-phenyl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carbo (6S,7S)-7-(3-bromo-5-ethoxy-4-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)	1.53	3.61	-19.99	2	9	0	118	409.244	5	↓ MOL2 SDF SMILES Flexibase

1789497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-(4-amoxy-3-methoxy-phenyl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (6S,7R)-7-(4-amoxy-3-methoxy-phe…

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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)	2.16	5.53	-23.94	2	9	0	118	372.429	8	↓ MOL2 SDF SMILES Flexibase

1789504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-(4-isopropoxy-3-methoxy-phenyl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxami (6R,7S)-7-(4-isopropoxy-3-methox…

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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)	0.95	3.79	-24.49	2	9	0	118	344.375	5	↓ MOL2 SDF SMILES Flexibase

1789538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-5-methyl-7-(2-propoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (6S,7R)-5-methyl-7-(2-propoxyphe…

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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)	1.46	4.21	-23.31	2	8	0	108	314.349	5	↓ MOL2 SDF SMILES Flexibase

1789566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-(2-butoxyphenyl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (6S,7R)-7-(2-butoxyphenyl)-5-met…

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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)	2.02	4.99	-23.27	2	8	0	108	328.376	6	↓ MOL2 SDF SMILES Flexibase

1789606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-(5-bromo-2-propoxy-phenyl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (6S,7R)-7-(5-bromo-2-propoxy-phe…

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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)	2.24	4.82	-22.3	2	8	0	108	393.245	5	↓ MOL2 SDF SMILES Flexibase

62966443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (7R)-7-(2-butoxyphenyl)-5-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)	2.02	4.64	-14.62	2	8	0	108	328.376	6	↓ MOL2 SDF SMILES Flexibase

55008578

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)	1.78	8.4	-13.51	0	8	0	99	327.344	5	↓ MOL2 SDF SMILES Flexibase

55412193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (7S)-7-(4-fluorophenyl)-5-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)	0.73	3.33	-28.68	2	7	0	99	274.259	2	↓ MOL2 SDF SMILES Flexibase

55412194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (7R)-7-(4-fluorophenyl)-5-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)	0.73	3.12	-22.2	2	7	0	99	274.259	2	↓ MOL2 SDF SMILES Flexibase

55531592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (7S)-7-(3-fluorophenyl)-5-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)	0.71	3.33	-31.83	2	7	0	99	274.259	2	↓ MOL2 SDF SMILES Flexibase

55531593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (7R)-7-(3-fluorophenyl)-5-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)	0.71	3.13	-22.42	2	7	0	99	274.259	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11959
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 = 11959 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11959&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": "11959"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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