ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53664111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-piperidyl]methanamine N-methyl-1-[1-(5-methyl-[1,2,4]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)	1.07	9.67	-53.47	2	6	1	63	261.353	3	↓ MOL2 SDF SMILES Flexibase

53664459

Analogs

44514656

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-piperidyl]methyl]ethanamine N-[[1-(5-methyl-[1,2,4]triazolo[…

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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)	1.09	10.52	-55.21	2	6	1	63	275.38	4	↓ MOL2 SDF SMILES Flexibase

53664588

Analogs

44514656

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-piperidyl]methyl]propan-1-amine N-[[1-(5-methyl-[1,2,4]triazolo[…

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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	11.28	-56.37	2	6	1	63	289.407	5	↓ MOL2 SDF SMILES Flexibase

53664724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-piperidyl]methyl]propan-2-amine N-[[1-(5-methyl-[1,2,4]triazolo[…

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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)	1.74	11.05	-51.56	2	6	1	63	289.407	4	↓ MOL2 SDF SMILES Flexibase

58311146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-methylbutyl]-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamid (3R)-N-[(1R)-1-methylbutyl]-1-(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)	2.15	11.3	-14.45	1	7	0	75	330.436	5	↓ MOL2 SDF SMILES Flexibase

58311148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-methylbutyl]-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamid (3R)-N-[(1S)-1-methylbutyl]-1-(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)	2.15	11.3	-14.47	1	7	0	75	330.436	5	↓ MOL2 SDF SMILES Flexibase

58311151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-methylbutyl]-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamid (3S)-N-[(1R)-1-methylbutyl]-1-(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)	2.15	11.31	-19.39	1	7	0	75	330.436	5	↓ MOL2 SDF SMILES Flexibase

58311154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-methylbutyl]-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamid (3S)-N-[(1S)-1-methylbutyl]-1-(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)	2.15	11.31	-19.46	1	7	0	75	330.436	5	↓ MOL2 SDF SMILES Flexibase

62843709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxylic 4-methyl-1-(5-methyl-[1,2,4]tria…

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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)	0.77	10.59	-52.86	0	7	-1	86	274.304	2	↓ MOL2 SDF SMILES Flexibase

62845737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxylic 4-ethyl-1-(5-methyl-[1,2,4]triaz…

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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)	1.11	11.03	-52.38	0	7	-1	86	288.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	9.22	-17.19	1	7	0	84	289.339	3	↓ MOL2 SDF SMILES Flexibase

62874558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxylic (3R)-3-methyl-1-(5-methyl-[1,2,4…

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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)	0.77	10.98	-44.23	0	7	-1	86	274.304	2	↓ MOL2 SDF SMILES Flexibase

62874559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxylic (3S)-3-methyl-1-(5-methyl-[1,2,4…

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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)	0.77	10.93	-44.46	0	7	-1	86	274.304	2	↓ MOL2 SDF SMILES Flexibase

62874996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxylic (3S)-3-ethyl-1-(5-methyl-[1,2,4]…

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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)	1.11	11.48	-43.7	0	7	-1	86	288.331	3	↓ MOL2 SDF SMILES Flexibase

62874997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxylic (3R)-3-ethyl-1-(5-methyl-[1,2,4]…

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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)	1.11	11.28	-55.5	0	7	-1	86	288.331	3	↓ MOL2 SDF SMILES Flexibase

69573007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3S,5R)-3,5-dimethyl-1-piperidyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine 7-[(3S,5R)-3,5-dimethyl-1-piperi…

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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)	2.13	10.96	-11.73	0	5	0	46	245.33	1	↓ MOL2 SDF SMILES Flexibase

69573008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3S,5S)-3,5-dimethyl-1-piperidyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine 7-[(3S,5S)-3,5-dimethyl-1-piperi…

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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)	2.13	11.13	-12.11	0	5	0	46	245.33	1	↓ MOL2 SDF SMILES Flexibase

69573009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3R,5R)-3,5-dimethyl-1-piperidyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine 7-[(3R,5R)-3,5-dimethyl-1-piperi…

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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)	2.13	11.12	-12.11	0	5	0	46	245.33	1	↓ MOL2 SDF SMILES Flexibase

65311566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[5-methyl-7-(1-piperidyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]butan-1-amine N-methyl-N-[[5-methyl-7-(1-piper…

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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)	2.76	13.02	-37.11	1	6	1	51	317.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	10.72	-12.27	0	6	0	50	316.453	6	↓ MOL2 SDF SMILES Flexibase

65311572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[5-methyl-7-(1-piperidyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]propan-1-amine N-methyl-N-[[5-methyl-7-(1-piper…

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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)	2.20	12.24	-36.4	1	6	1	51	303.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	9.94	-12.34	0	6	0	50	302.426	5	↓ MOL2 SDF SMILES Flexibase

65311607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[5-methyl-7-(4-methyl-1-piperidyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]butan-1-a N-methyl-N-[[5-methyl-7-(4-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)	3.00	13.62	-37.15	1	6	1	51	331.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	11.33	-12.11	0	6	0	50	330.48	6	↓ MOL2 SDF SMILES Flexibase

65311615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[5-methyl-7-(4-methyl-1-piperidyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]propan-1- N-methyl-N-[[5-methyl-7-(4-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)	2.44	12.84	-36.43	1	6	1	51	317.461	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	10.55	-12.19	0	6	0	50	316.453	5	↓ MOL2 SDF SMILES Flexibase

69900103

Analogs

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Popular Name: 2-[(3R)-1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-piperidyl]ethanol 2-[(3R)-1-[5-(methoxymethyl)-[1,…

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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)	0.89	6.93	-16.22	1	7	0	76	291.355	5	↓ MOL2 SDF SMILES Flexibase

69900108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-piperidyl]ethanol 2-[(3S)-1-[5-(methoxymethyl)-[1,…

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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)	0.89	6.96	-16.2	1	7	0	76	291.355	5	↓ MOL2 SDF SMILES Flexibase

40444385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-piperidyl]methanol [1-(5-methyl-[1,2,4]triazolo[1,5…

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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)	0.65	7.09	-14.71	1	6	0	67	247.302	2	↓ MOL2 SDF SMILES Flexibase

70190224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-piperidyl]ethanamine N-methyl-2-[1-(5-methyl-[1,2,4]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)	1.52	10.27	-51.99	2	6	1	63	275.38	4	↓ MOL2 SDF SMILES Flexibase

70194137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2R)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-(5-methyl-[1,…

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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	9.79	-43.46	2	6	1	63	275.38	4	↓ MOL2 SDF SMILES Flexibase

70194138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-(5-methyl-[1,…

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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	9.36	-54.34	2	6	1	63	275.38	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86181
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 = 86181 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86181&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": "86181"        

    });
</script>

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