ZINC 12

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ZINC Item

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52944087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxy-5-methyl-phenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic 3-(2-methoxy-5-methyl-phenyl)-[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)	2.84	8.91	-46.64	0	6	-1	80	282.279	3	↓ MOL2 SDF SMILES Flexibase

19431826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline 4-([1,2,4]triazolo[4,3-a]pyridin…

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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)	1.96	6.13	-16.72	2	4	0	56	210.24	1	↓ MOL2 SDF SMILES Flexibase

19436579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-([1,2,4]triazolo[4,5-a]pyridin-3-yl)aniline 2-chloro-5-([1,2,4]triazolo[4,5-…

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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)	2.97	6.71	-14.01	2	4	0	56	244.685	1	↓ MOL2 SDF SMILES Flexibase

19440136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)aniline 5-chloro-2-([1,2,4]triazolo[4,5-…

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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)	2.97	6.94	-11.33	2	4	0	56	244.685	1	↓ MOL2 SDF SMILES Flexibase

36329217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline 2-chloro-5-methoxy-4-([1,2,4]tri…

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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)	2.96	6.17	-15.83	2	5	0	65	274.711	2	↓ MOL2 SDF SMILES Flexibase

61448107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic 2-([1,2,4]triazolo[4,3-a]pyridin…

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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)	2.41	8.76	-70.82	0	5	-1	70	238.226	2	↓ MOL2 SDF SMILES Flexibase

62667280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-fluoro-2-methyl-phenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic 3-(5-fluoro-2-methyl-phenyl)-[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)	2.95	9.47	-43.54	0	5	-1	70	270.243	2	↓ MOL2 SDF SMILES Flexibase

62667282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-fluoro-2-methyl-phenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine 3-(5-fluoro-2-methyl-phenyl)-[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)	2.86	6.78	-12.37	2	4	0	56	242.257	1	↓ MOL2 SDF SMILES Flexibase

62823652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-nitro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline 5-nitro-2-([1,2,4]triazolo[4,3-a…

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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)	2.25	6.43	-15.07	2	7	0	102	255.237	2	↓ MOL2 SDF SMILES Flexibase

62824276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-iodo-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline 4-iodo-2-([1,2,4]triazolo[4,3-a]…

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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)	3.38	7.49	-11.01	2	4	0	56	336.136	1	↓ MOL2 SDF SMILES Flexibase

62824279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-iodo-2-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline 4-iodo-2-[6-(trifluoromethyl)-[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)	4.22	8.48	-7.72	2	4	0	56	404.133	2	↓ MOL2 SDF SMILES Flexibase

62825204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dibromo-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline 2,4-dibromo-6-([1,2,4]triazolo[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)	3.84	7.71	-9.97	2	4	0	56	368.032	1	↓ MOL2 SDF SMILES Flexibase

62825857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dimethyl-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline 2,4-dimethyl-6-([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)	3.12	7.82	-12.45	2	4	0	56	238.294	1	↓ MOL2 SDF SMILES Flexibase

62826668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline 2-bromo-6-([1,2,4]triazolo[4,3-a…

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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)	3.08	7.1	-12.29	2	4	0	56	289.136	1	↓ MOL2 SDF SMILES Flexibase

62826671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline 2-bromo-6-[6-(trifluoromethyl)-[…

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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)	3.92	8.09	-8.51	2	4	0	56	357.133	2	↓ MOL2 SDF SMILES Flexibase

63008709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic 3-(3,4,5-trifluorophenyl)-[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)	2.75	9.03	-37.55	0	5	-1	70	292.196	2	↓ MOL2 SDF SMILES Flexibase

63008710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine 3-(3,4,5-trifluorophenyl)-[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)	2.66	6.32	-11.65	2	4	0	56	264.21	1	↓ MOL2 SDF SMILES Flexibase

63009965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline 2-fluoro-4-([1,2,4]triazolo[4,3-…

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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)	2.46	6.25	-16.59	2	4	0	56	228.23	1	↓ MOL2 SDF SMILES Flexibase

63009968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline 2-fluoro-4-[6-(trifluoromethyl)-…

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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)	3.30	7.24	-11.47	2	4	0	56	296.227	2	↓ MOL2 SDF SMILES Flexibase

37336493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-2-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline 4-fluoro-2-[6-(trifluoromethyl)-…

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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)	3.30	7.42	-8.53	2	4	0	56	296.227	2	↓ MOL2 SDF SMILES Flexibase

37336495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenol 5-amino-2-[6-(trifluoromethyl)-[…

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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)	2.51	4.39	-12.79	3	5	0	76	294.236	2	↓ MOL2 SDF SMILES Flexibase

37336497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline N-methyl-2-[6-(trifluoromethyl)-…

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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)	3.54	8.35	-9.07	1	4	0	42	292.264	3	↓ MOL2 SDF SMILES Flexibase

37336499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline 2-methyl-5-[6-(trifluoromethyl)-…

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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)	3.59	7.9	-10.26	2	4	0	56	292.264	2	↓ MOL2 SDF SMILES Flexibase

37336509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline 5-fluoro-2-[6-(trifluoromethyl)-…

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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)	3.30	7.4	-8.06	2	4	0	56	296.227	2	↓ MOL2 SDF SMILES Flexibase

37336511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline 2-methyl-4-[6-(trifluoromethyl)-…

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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)	3.59	7.9	-10.61	2	4	0	56	292.264	2	↓ MOL2 SDF SMILES Flexibase

37336531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline 5-chloro-2-[6-(trifluoromethyl)-…

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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)	3.82	7.86	-7.76	2	4	0	56	312.682	2	↓ MOL2 SDF SMILES Flexibase

37336533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline 4-chloro-2-[6-(trifluoromethyl)-…

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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)	3.82	7.86	-8.06	2	4	0	56	312.682	2	↓ MOL2 SDF SMILES Flexibase

37336535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-6-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline 2-methyl-6-[6-(trifluoromethyl)-…

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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)	3.57	8.14	-8.73	2	4	0	56	292.264	2	↓ MOL2 SDF SMILES Flexibase

37336537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]aniline 2-chloro-5-[6-(trifluoromethyl)-…

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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)	3.82	7.73	-8.92	2	4	0	56	312.682	2	↓ MOL2 SDF SMILES Flexibase

37716887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenyl]methanamine [3-[6-(trifluoromethyl)-[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)	2.89	7.29	-51.73	3	4	1	58	293.272	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.88	-9.71	2	4	0	56	292.264	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 34283
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 = 34283 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=34283&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": "34283"        

    });
</script>

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