ZINC 12

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21532659

Analogs

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Popular Name: N-(2-chlorophenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanamide N-(2-chlorophenyl)-4-(2-methyl-6…

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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)	1.59	8.02	-14.79	1	6	0	67	346.818	4	↓ MOL2 SDF SMILES Flexibase

21532662

Analogs

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Popular Name: N-(4-chlorophenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanamide N-(4-chlorophenyl)-4-(2-methyl-6…

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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)	1.64	7.88	-16.67	1	6	0	67	346.818	4	↓ MOL2 SDF SMILES Flexibase

21532665

Analogs

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Popular Name: N-(5-chloro-2,4-dimethoxy-phenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-bu N-(5-chloro-2,4-dimethoxy-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)	1.61	6.69	-18.49	1	8	0	86	406.87	6	↓ MOL2 SDF SMILES Flexibase

21532668

Analogs

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Popular Name: N-(4-chloro-2-methyl-phenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanam N-(4-chloro-2-methyl-phenyl)-4-(…

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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	8.7	-16.46	1	6	0	67	360.845	4	↓ MOL2 SDF SMILES Flexibase

21532670

Analogs

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Popular Name: N-(5-chloro-2-methyl-phenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanam N-(5-chloro-2-methyl-phenyl)-4-(…

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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	8.7	-17.41	1	6	0	67	360.845	4	↓ MOL2 SDF SMILES Flexibase

21532676

Analogs

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Popular Name: N-(2,4-difluorophenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanamide N-(2,4-difluorophenyl)-4-(2-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)	1.22	7.58	-14.99	1	6	0	67	348.353	4	↓ MOL2 SDF SMILES Flexibase

21532679

Analogs

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Popular Name: N-(2,4-dimethoxyphenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanamide N-(2,4-dimethoxyphenyl)-4-(2-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)	1.00	6.1	-17.35	1	8	0	86	372.425	6	↓ MOL2 SDF SMILES Flexibase

21532688

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanamide N-(2,6-dimethylphenyl)-4-(2-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)	0.83	8.95	-15.98	1	6	0	67	340.427	4	↓ MOL2 SDF SMILES Flexibase

21532691

Analogs

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Popular Name: N-(2-ethylphenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanamide N-(2-ethylphenyl)-4-(2-methyl-6,…

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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)	1.83	9.05	-15.85	1	6	0	67	340.427	5	↓ MOL2 SDF SMILES Flexibase

21532694

Analogs

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Popular Name: N-(2-fluorophenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanamide N-(2-fluorophenyl)-4-(2-methyl-6…

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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)	1.08	7.51	-15.48	1	6	0	67	330.363	4	↓ MOL2 SDF SMILES Flexibase

21532697

Analogs

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Popular Name: N-(4-fluorophenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanamide N-(4-fluorophenyl)-4-(2-methyl-6…

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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)	1.13	7.43	-17.34	1	6	0	67	330.363	4	↓ MOL2 SDF SMILES Flexibase

21532705

Analogs

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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)	1.27	8.43	-16.67	1	8	0	94	370.409	6	↓ MOL2 SDF SMILES Flexibase

21532708

Analogs

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Popular Name: N-(4-ethoxyphenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanamide N-(4-ethoxyphenyl)-4-(2-methyl-6…

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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)	1.40	7.61	-18.06	1	7	0	76	356.426	6	↓ MOL2 SDF SMILES Flexibase

21532714

Analogs

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Popular Name: N-(4-bromo-2-fluoro-phenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanami N-(4-bromo-2-fluoro-phenyl)-4-(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)	1.86	8.14	-14.6	1	6	0	67	409.259	4	↓ MOL2 SDF SMILES Flexibase

21532720

Analogs

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Popular Name: N-(3-chloro-2-methyl-phenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanam N-(3-chloro-2-methyl-phenyl)-4-(…

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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)	1.99	8.6	-16.11	1	6	0	67	360.845	4	↓ MOL2 SDF SMILES Flexibase

21532723

Analogs

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Popular Name: N-(2,4-dimethylphenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanamide N-(2,4-dimethylphenyl)-4-(2-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)	1.79	8.84	-16.57	1	6	0	67	340.427	4	↓ MOL2 SDF SMILES Flexibase

21532726

Analogs

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Popular Name: ethyl ethyl

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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)	1.51	8.95	-19.8	1	8	0	94	384.436	7	↓ MOL2 SDF SMILES Flexibase

21532729

Analogs

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Popular Name: N-(2-chloro-4-methyl-phenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanam N-(2-chloro-4-methyl-phenyl)-4-(…

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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	8.67	-14.7	1	6	0	67	360.845	4	↓ MOL2 SDF SMILES Flexibase

21532741

Analogs

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Popular Name: 4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-N-(2,4,6-trimethylphenyl)butanamide 4-(2-methyl-6,7-dihydro-5H-pyraz…

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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)	1.23	9.44	-16.25	1	6	0	67	354.454	4	↓ MOL2 SDF SMILES Flexibase

21532743

Analogs

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Popular Name: N-(3,5-dimethylphenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanamide N-(3,5-dimethylphenyl)-4-(2-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)	1.79	8.7	-16.77	1	6	0	67	340.427	4	↓ MOL2 SDF SMILES Flexibase

21532749

Analogs

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Popular Name: N-(2-ethyl-6-methyl-phenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanami N-(2-ethyl-6-methyl-phenyl)-4-(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)	1.29	9.51	-15.87	1	6	0	67	354.454	5	↓ MOL2 SDF SMILES Flexibase

21532767

Analogs

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Popular Name: N-(2,5-difluorophenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanamide N-(2,5-difluorophenyl)-4-(2-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)	1.22	7.56	-16.07	1	6	0	67	348.353	4	↓ MOL2 SDF SMILES Flexibase

21532770

Analogs

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Popular Name: N-(5-chloro-2-methoxy-phenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butana N-(5-chloro-2-methoxy-phenyl)-4-…

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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)	1.63	7.33	-16.56	1	7	0	76	376.844	5	↓ MOL2 SDF SMILES Flexibase

21532776

Analogs

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Popular Name: N-(4-chloro-2-methoxy-5-methyl-phenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-o N-(4-chloro-2-methoxy-5-methyl-p…

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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)	2.00	7.97	-15.84	1	7	0	76	390.871	5	↓ MOL2 SDF SMILES Flexibase

21532781

Analogs

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Popular Name: N-(2-methoxyphenyl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]pyrimidin-4-yl)-4-oxo-butanamide N-(2-methoxyphenyl)-4-(2-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)	0.97	6.81	-16.39	1	7	0	76	342.399	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 87375
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 = 87375 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=87375&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": "87375"        

    });
</script>

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