ZINC 12

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ZINC Item

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58564027

Analogs

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Popular Name: 2-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8 2-butyl-5-[(3S)-3-(dimethylamino…

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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)	4.67	15.47	-48.19	1	6	1	62	403.554	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	13.07	-9.23	0	6	0	60	402.546	6	↓ MOL2 SDF SMILES Flexibase

58568844

Analogs

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Popular Name: 2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrid 2-tert-butyl-5-[(3S)-3-(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)	4.76	15.05	-48.03	1	6	1	62	403.554	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	12.64	-9.38	0	6	0	60	402.546	4	↓ MOL2 SDF SMILES Flexibase

59816009

Analogs

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Popular Name: 2-butyl-5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8 2-butyl-5-[(2R)-2-(dimethylamino…

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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)	4.93	14.81	-9.75	0	6	0	60	402.546	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	14.61	-42.09	1	6	1	62	403.554	6	↓ MOL2 SDF SMILES Flexibase

59816014

Analogs

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Popular Name: 2-butyl-5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8 2-butyl-5-[(2S)-2-(dimethylamino…

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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)	4.93	13.12	-9.38	0	6	0	60	402.546	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	16.04	-40.88	1	6	1	62	403.554	6	↓ MOL2 SDF SMILES Flexibase

59816070

Analogs

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Popular Name: 5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8 5-[(2R)-2-(dimethylamino)pyrroli…

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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)	3.87	13.26	-10	0	6	0	60	374.492	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	13.06	-42.13	1	6	1	62	375.5	4	↓ MOL2 SDF SMILES Flexibase

59816078

Analogs

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Popular Name: 5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8 5-[(2S)-2-(dimethylamino)pyrroli…

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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)	3.87	11.57	-9.66	0	6	0	60	374.492	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	14.49	-40.92	1	6	1	62	375.5	4	↓ MOL2 SDF SMILES Flexibase

59816115

Analogs

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Popular Name: 2-tert-butyl-5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[1, 2-tert-butyl-5-[(2R)-2-(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)	4.95	14.94	-14.64	0	9	0	106	447.543	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.95	14.84	-44.09	1	9	1	107	448.551	5	↓ MOL2 SDF SMILES Flexibase

59816121

Analogs

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Popular Name: 2-tert-butyl-5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[1, 2-tert-butyl-5-[(2S)-2-(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)	4.95	13.4	-14.55	0	9	0	106	447.543	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.95	16.31	-47.23	1	9	1	107	448.551	5	↓ MOL2 SDF SMILES Flexibase

59816168

Analogs

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Popular Name: 5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-2,7-dimethyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-car 5-[(2R)-2-(dimethylamino)pyrroli…

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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)	3.29	12.57	-10.04	0	6	0	60	360.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	12.43	-42.52	1	6	1	62	361.473	3	↓ MOL2 SDF SMILES Flexibase

59816170

Analogs

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Popular Name: 5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-2,7-dimethyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-car 5-[(2S)-2-(dimethylamino)pyrroli…

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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)	3.29	10.98	-9.73	0	6	0	60	360.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	13.9	-40.75	1	6	1	62	361.473	3	↓ MOL2 SDF SMILES Flexibase

59816402

Analogs

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Popular Name: 5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-2-(fluoromethyl)-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]p 5-[(2R)-2-(dimethylamino)pyrroli…

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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)	3.58	12.64	-10.79	0	6	0	60	378.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	12.5	-43.18	1	6	1	62	379.463	4	↓ MOL2 SDF SMILES Flexibase

59816405

Analogs

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Popular Name: 5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-2-(fluoromethyl)-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]p 5-[(2S)-2-(dimethylamino)pyrroli…

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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)	3.58	11.05	-10.77	0	6	0	60	378.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	13.97	-41.55	1	6	1	62	379.463	4	↓ MOL2 SDF SMILES Flexibase

59816421

Analogs

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Popular Name: 2-tert-butyl-5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrid 2-tert-butyl-5-[(2R)-2-(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)	5.02	14.23	-9.71	0	6	0	60	402.546	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	14.13	-42.44	1	6	1	62	403.554	4	↓ MOL2 SDF SMILES Flexibase

59816427

Analogs

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Popular Name: 2-tert-butyl-5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrid 2-tert-butyl-5-[(2S)-2-(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)	5.02	12.68	-9.43	0	6	0	60	402.546	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	15.6	-40.71	1	6	1	62	403.554	4	↓ MOL2 SDF SMILES Flexibase

59816440

Analogs

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Popular Name: 5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-2-(hydroxymethyl)-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a] 5-[(2R)-2-(dimethylamino)pyrroli…

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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)	2.65	9.15	-12.79	1	7	0	81	376.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	9	-44.16	2	7	1	82	377.472	4	↓ MOL2 SDF SMILES Flexibase

59816446

Analogs

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Popular Name: 5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-2-(hydroxymethyl)-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a] 5-[(2S)-2-(dimethylamino)pyrroli…

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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)	2.65	7.55	-12.69	1	7	0	81	376.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	10.48	-42.46	2	7	1	82	377.472	4	↓ MOL2 SDF SMILES Flexibase

59816517

Analogs

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Popular Name: 5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-2-isopropenyl-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyri 5-[(2R)-2-(dimethylamino)pyrroli…

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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)	4.04	13.6	-10.72	0	6	0	60	386.503	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	13.71	-43.17	1	6	1	62	387.511	4	↓ MOL2 SDF SMILES Flexibase

59816523

Analogs

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Popular Name: 5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-2-isopropenyl-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyri 5-[(2S)-2-(dimethylamino)pyrroli…

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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)	4.04	12.23	-10.5	0	6	0	60	386.503	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	15.19	-41.38	1	6	1	62	387.511	4	↓ MOL2 SDF SMILES Flexibase

59816548

Analogs

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Popular Name: 5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-2-isopropyl-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridi 5-[(2R)-2-(dimethylamino)pyrroli…

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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)	4.35	13.65	-9.63	0	6	0	60	388.519	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	13.5	-42.14	1	6	1	62	389.527	4	↓ MOL2 SDF SMILES Flexibase

59816551

Analogs

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Popular Name: 5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-2-isopropyl-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridi 5-[(2S)-2-(dimethylamino)pyrroli…

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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)	4.35	12.06	-9.39	0	6	0	60	388.519	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	14.98	-40.38	1	6	1	62	389.527	4	↓ MOL2 SDF SMILES Flexibase

59816633

Analogs

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Popular Name: 5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-2-(2-hydroxy-1,1-dimethyl-ethyl)-7-methyl-6-phenyl-[1,2,4] 5-[(2R)-2-(dimethylamino)pyrroli…

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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)	3.83	11.04	-9.84	1	7	0	81	418.545	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	10.94	-43.21	2	7	1	82	419.553	5	↓ MOL2 SDF SMILES Flexibase

59816636

Analogs

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Popular Name: 5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-2-(2-hydroxy-1,1-dimethyl-ethyl)-7-methyl-6-phenyl-[1,2,4] 5-[(2S)-2-(dimethylamino)pyrroli…

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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)	3.83	9.49	-9.6	1	7	0	81	418.545	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	12.41	-41.47	2	7	1	82	419.553	5	↓ MOL2 SDF SMILES Flexibase

59816738

Analogs

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Popular Name: 5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-2-isobutyl-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridin 5-[(2R)-2-(dimethylamino)pyrroli…

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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)	4.61	14.48	-9.5	0	6	0	60	402.546	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	14.33	-42.06	1	6	1	62	403.554	5	↓ MOL2 SDF SMILES Flexibase

59816742

Analogs

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Popular Name: 5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-2-isobutyl-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyridin 5-[(2S)-2-(dimethylamino)pyrroli…

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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)	4.61	12.82	-9.16	0	6	0	60	402.546	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	15.8	-40.21	1	6	1	62	403.554	5	↓ MOL2 SDF SMILES Flexibase

59816747

Analogs

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Popular Name: 6-(3-aminophenyl)-2-tert-butyl-5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-[1,2,4]triazolo[1, 6-(3-aminophenyl)-2-tert-butyl-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)	4.07	12.11	-9.89	2	7	0	86	417.561	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	12.01	-42.33	3	7	1	88	418.569	4	↓ MOL2 SDF SMILES Flexibase

59816751

Analogs

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Popular Name: 6-(3-aminophenyl)-2-tert-butyl-5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-[1,2,4]triazolo[1, 6-(3-aminophenyl)-2-tert-butyl-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)	4.07	10.56	-9.69	2	7	0	86	417.561	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	13.48	-40.24	3	7	1	88	418.569	4	↓ MOL2 SDF SMILES Flexibase

59816836

Analogs

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Popular Name: 2-tert-butyl-5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-car 2-tert-butyl-5-[(2R)-2-(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)	4.64	14	-9.66	0	6	0	60	388.519	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	13.76	-42.02	1	6	1	62	389.527	4	↓ MOL2 SDF SMILES Flexibase

59816841

Analogs

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Popular Name: 2-tert-butyl-5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-car 2-tert-butyl-5-[(2S)-2-(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)	4.64	12.37	-9.42	0	6	0	60	388.519	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	15.27	-40.95	1	6	1	62	389.527	4	↓ MOL2 SDF SMILES Flexibase

59816902

Analogs

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Popular Name: 2-tert-butyl-5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(4-nitrophenyl)-[1,2,4]triazolo[1, 2-tert-butyl-5-[(2R)-2-(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)	4.98	14.94	-13.61	0	9	0	106	447.543	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	14.84	-51.77	1	9	1	107	448.551	5	↓ MOL2 SDF SMILES Flexibase

59816907

Analogs

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Popular Name: 2-tert-butyl-5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-6-(4-nitrophenyl)-[1,2,4]triazolo[1, 2-tert-butyl-5-[(2S)-2-(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)	4.98	13.4	-13.23	0	9	0	106	447.543	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	16.32	-50.08	1	9	1	107	448.551	5	↓ MOL2 SDF SMILES Flexibase

59816943

Analogs

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Popular Name: 5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-2-(methoxymethyl)-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a] 5-[(2R)-2-(dimethylamino)pyrroli…

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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)	3.27	11.55	-11.62	0	7	0	70	390.491	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	11.4	-43.05	1	7	1	71	391.499	5	↓ MOL2 SDF SMILES Flexibase

59816947

Analogs

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Popular Name: 5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-2-(methoxymethyl)-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a] 5-[(2S)-2-(dimethylamino)pyrroli…

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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)	3.27	9.96	-11.42	0	7	0	70	390.491	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	12.88	-41.35	1	7	1	71	391.499	5	↓ MOL2 SDF SMILES Flexibase

59817027

Analogs

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Popular Name: 5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-2-(2-hydroxyethyl)-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a 5-[(2R)-2-(dimethylamino)pyrroli…

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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	9.86	-10.89	1	7	0	81	390.491	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	9.71	-44.77	2	7	1	82	391.499	5	↓ MOL2 SDF SMILES Flexibase

59817030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-2-(2-hydroxyethyl)-7-methyl-6-phenyl-[1,2,4]triazolo[1,5-a 5-[(2S)-2-(dimethylamino)pyrroli…

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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	8.26	-10.45	1	7	0	81	390.491	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	11.19	-42.86	2	7	1	82	391.499	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 191659
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 = 191659 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=191659&filter.purchasability=annotated

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<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": "191659"        

    });
</script>

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