ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2806217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[2-[5-methyl-3-(trifluoromethy…

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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)	2.88	2.66	-12.13	0	6	0	60	346.316	4	↓ MOL2 SDF SMILES Flexibase

2806218

Analogs

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Popular Name: 2-[2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[2-(3,5-dimethyl-4-nitro-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)	1.86	1.32	-12.62	0	9	0	106	337.343	4	↓ MOL2 SDF SMILES Flexibase

2806240

Analogs

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Popular Name: 2-[2-(3-methylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[2-(3-methylpyrazol-1-yl)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)	1.75	0.74	-11.74	0	6	0	60	278.319	3	↓ MOL2 SDF SMILES Flexibase

2806291

Analogs

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Popular Name: 2-[(1S)-2-(4-bromopyrazol-1-yl)-1-methyl-ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(1S)-2-(4-bromopyrazol-1-yl)-…

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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)	2.59	0.3	-10.11	0	6	0	60	357.215	3	↓ MOL2 SDF SMILES Flexibase

2806292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-(4-bromopyrazol-1-yl)-1-methyl-ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(1R)-2-(4-bromopyrazol-1-yl)-…

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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)	2.59	0.26	-9.48	0	6	0	60	357.215	3	↓ MOL2 SDF SMILES Flexibase

2806358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(3-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[2-(3-nitropyrazol-1-yl)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)	1.61	1.28	-16.68	0	9	0	106	309.289	4	↓ MOL2 SDF SMILES Flexibase

2806400

Analogs

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Popular Name: 2-[2-(4-chloro-3,5-dimethyl-pyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[2-(4-chloro-3,5-dimethyl-pyra…

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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)	2.58	0.61	-10.84	0	6	0	60	326.791	3	↓ MOL2 SDF SMILES Flexibase

2806422

Analogs

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Popular Name: 2-[(1R)-1-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin 2-[(1R)-1-methyl-2-[5-methyl-3-(…

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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)	3.21	3.04	-10.78	0	6	0	60	360.343	4	↓ MOL2 SDF SMILES Flexibase

2806423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin 2-[(1S)-1-methyl-2-[5-methyl-3-(…

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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)	3.21	3.09	-10.77	0	6	0	60	360.343	4	↓ MOL2 SDF SMILES Flexibase

2806450

Analogs

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Popular Name: 2-[(1R)-2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-1-methyl-ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(1R)-2-(4-bromo-3,5-dimethyl-…

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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)	3.04	0.12	-10.95	0	6	0	60	385.269	3	↓ MOL2 SDF SMILES Flexibase

2806451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-1-methyl-ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(1S)-2-(4-bromo-3,5-dimethyl-…

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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)	3.04	0.46	-9.71	0	6	0	60	385.269	3	↓ MOL2 SDF SMILES Flexibase

2806466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[2-(4-bromo-3,5-dimethyl-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)	2.71	0.01	-10.88	0	6	0	60	371.242	3	↓ MOL2 SDF SMILES Flexibase

2806512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(5-methyl-3-nitro-pyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[2-(5-methyl-3-nitro-pyrazol-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)	1.83	1.34	-15.53	0	9	0	106	323.316	4	↓ MOL2 SDF SMILES Flexibase

2806576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-1-methyl-ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(1R)-2-(3,5-dimethyl-4-nitro-…

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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)	2.19	1.43	-12.48	0	9	0	106	351.37	4	↓ MOL2 SDF SMILES Flexibase

2806577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-1-methyl-ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(1S)-2-(3,5-dimethyl-4-nitro-…

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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)	2.19	1.76	-11.5	0	9	0	106	351.37	4	↓ MOL2 SDF SMILES Flexibase

2806914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(4-bromo-3-methyl-pyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[2-(4-bromo-3-methyl-pyrazol-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)	2.49	-0.03	-10.62	0	6	0	60	357.215	3	↓ MOL2 SDF SMILES Flexibase

2806974

Analogs

6922254

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-methyl-2-(5-methyl-3-nitro-pyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(1S)-1-methyl-2-(5-methyl-3-n…

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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	1.76	-14.05	0	9	0	106	337.343	4	↓ MOL2 SDF SMILES Flexibase

2806990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-(4-chloro-3,5-dimethyl-pyrazol-1-yl)-1-methyl-ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(1R)-2-(4-chloro-3,5-dimethyl…

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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)	2.90	0.73	-10.88	0	6	0	60	340.818	3	↓ MOL2 SDF SMILES Flexibase

2806991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-(4-chloro-3,5-dimethyl-pyrazol-1-yl)-1-methyl-ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(1S)-2-(4-chloro-3,5-dimethyl…

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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)	2.90	1.06	-9.67	0	6	0	60	340.818	3	↓ MOL2 SDF SMILES Flexibase

2807871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(3-methyl-4-nitro-pyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[2-(3-methyl-4-nitro-pyrazol-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)	1.64	1.19	-13.29	0	9	0	106	323.316	4	↓ MOL2 SDF SMILES Flexibase

2807995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-(4-chloropyrazol-1-yl)-1-methyl-ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(1S)-2-(4-chloropyrazol-1-yl)…

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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)	2.46	0.92	-10.16	0	6	0	60	312.764	3	↓ MOL2 SDF SMILES Flexibase

2807996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-(4-chloropyrazol-1-yl)-1-methyl-ethyl]-[1,2,4]triazolo[1,5-c]quinazoline 2-[(1R)-2-(4-chloropyrazol-1-yl)…

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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)	2.46	0.88	-9.54	0	6	0	60	312.764	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 243656
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 = 243656 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=243656&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": "243656"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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