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ZINC Item

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69845138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-isopropylphenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]etha (1S)-1-(4-isopropylphenyl)-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)	1.97	6.97	-56.32	3	5	1	68	301.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.83	-8.67	2	5	0	63	300.406	5	↓ MOL2 SDF SMILES Flexibase

69845140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-isopropylphenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]etha (1R)-1-(4-isopropylphenyl)-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)	1.97	7.05	-56.05	3	5	1	68	301.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.83	-8.93	2	5	0	63	300.406	5	↓ MOL2 SDF SMILES Flexibase

69845142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-isopropylphenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]etha (1S)-1-(4-isopropylphenyl)-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)	1.97	6.97	-56.12	3	5	1	68	301.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.81	-9.29	2	5	0	63	300.406	5	↓ MOL2 SDF SMILES Flexibase

69845143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-isopropylphenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]etha (1R)-1-(4-isopropylphenyl)-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)	1.97	7.04	-56.25	3	5	1	68	301.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.81	-9.49	2	5	0	63	300.406	5	↓ MOL2 SDF SMILES Flexibase

69870115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3,4-difluorophenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]eth (1S)-1-(3,4-difluorophenyl)-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)	0.72	5.16	-66.5	3	5	1	68	295.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	4.03	-12.27	2	5	0	63	294.305	4	↓ MOL2 SDF SMILES Flexibase

69870116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-difluorophenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]eth (1R)-1-(3,4-difluorophenyl)-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)	0.72	5.23	-65.88	3	5	1	68	295.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	4.03	-12.45	2	5	0	63	294.305	4	↓ MOL2 SDF SMILES Flexibase

69870119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3,4-difluorophenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]eth (1S)-1-(3,4-difluorophenyl)-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)	0.72	5.16	-65.94	3	5	1	68	295.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	4	-12.3	2	5	0	63	294.305	4	↓ MOL2 SDF SMILES Flexibase

69870122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-difluorophenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]eth (1R)-1-(3,4-difluorophenyl)-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)	0.72	5.23	-66.52	3	5	1	68	295.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	4	-13.46	2	5	0	63	294.305	4	↓ MOL2 SDF SMILES Flexibase

69874654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-difluorophenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]eth (1S)-1-(2,5-difluorophenyl)-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)	0.72	5.19	-56.44	3	5	1	68	295.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	4.06	-9.48	2	5	0	63	294.305	4	↓ MOL2 SDF SMILES Flexibase

69874655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-difluorophenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]eth (1R)-1-(2,5-difluorophenyl)-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)	0.72	5.25	-56.72	3	5	1	68	295.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	4.04	-9.63	2	5	0	63	294.305	4	↓ MOL2 SDF SMILES Flexibase

69874659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-difluorophenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]eth (1S)-1-(2,5-difluorophenyl)-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)	0.72	5.19	-56.7	3	5	1	68	295.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	4.04	-10.34	2	5	0	63	294.305	4	↓ MOL2 SDF SMILES Flexibase

69874663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-difluorophenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]eth (1R)-1-(2,5-difluorophenyl)-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)	0.72	5.25	-56.48	3	5	1	68	295.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	4.02	-9.83	2	5	0	63	294.305	4	↓ MOL2 SDF SMILES Flexibase

69875363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-1-[4-(trifluoromethyl)phe (1S)-2-[[(6R)-5,6,7,8-tetrahydro…

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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)	1.36	6.04	-63.3	3	5	1	68	327.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.91	-10.56	2	5	0	63	326.322	5	↓ MOL2 SDF SMILES Flexibase

69875368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-1-[4-(trifluoromethyl)phe (1R)-2-[[(6R)-5,6,7,8-tetrahydro…

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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)	1.36	6.12	-63.17	3	5	1	68	327.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.91	-10.9	2	5	0	63	326.322	5	↓ MOL2 SDF SMILES Flexibase

69875371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-1-[4-(trifluoromethyl)phe (1S)-2-[[(6S)-5,6,7,8-tetrahydro…

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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)	1.36	6.04	-63.25	3	5	1	68	327.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.88	-11.14	2	5	0	63	326.322	5	↓ MOL2 SDF SMILES Flexibase

69875376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-1-[4-(trifluoromethyl)phe (1R)-2-[[(6S)-5,6,7,8-tetrahydro…

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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)	1.36	6.12	-63.31	3	5	1	68	327.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.89	-11.39	2	5	0	63	326.322	5	↓ MOL2 SDF SMILES Flexibase

69902280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,4-difluorophenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]eth (1S)-1-(2,4-difluorophenyl)-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)	0.72	5.2	-58.4	3	5	1	68	295.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	4.07	-10.3	2	5	0	63	294.305	4	↓ MOL2 SDF SMILES Flexibase

69902282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,4-difluorophenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]eth (1R)-1-(2,4-difluorophenyl)-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)	0.72	5.25	-59.38	3	5	1	68	295.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	4.05	-10.67	2	5	0	63	294.305	4	↓ MOL2 SDF SMILES Flexibase

69902284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,4-difluorophenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]eth (1S)-1-(2,4-difluorophenyl)-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)	0.72	5.2	-59.24	3	5	1	68	295.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	4.05	-11.65	2	5	0	63	294.305	4	↓ MOL2 SDF SMILES Flexibase

69902286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,4-difluorophenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]eth (1R)-1-(2,4-difluorophenyl)-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)	0.72	5.25	-58.54	3	5	1	68	295.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	4.03	-10.33	2	5	0	63	294.305	4	↓ MOL2 SDF SMILES Flexibase

69922847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-fluorophenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]ethanol (1S)-1-(4-fluorophenyl)-2-[[(6R)…

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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)	0.62	5.11	-61.86	3	5	1	68	277.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	3.97	-10.33	2	5	0	63	276.315	4	↓ MOL2 SDF SMILES Flexibase

69922854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-fluorophenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]ethanol (1R)-1-(4-fluorophenyl)-2-[[(6R)…

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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)	0.62	5.18	-61.69	3	5	1	68	277.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	3.97	-10.63	2	5	0	63	276.315	4	↓ MOL2 SDF SMILES Flexibase

69922857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-fluorophenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]ethanol (1S)-1-(4-fluorophenyl)-2-[[(6S)…

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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)	0.62	5.11	-61.81	3	5	1	68	277.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	3.95	-10.9	2	5	0	63	276.315	4	↓ MOL2 SDF SMILES Flexibase

69922860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-fluorophenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]ethanol (1R)-1-(4-fluorophenyl)-2-[[(6S)…

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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)	0.62	5.17	-61.85	3	5	1	68	277.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	3.95	-11.13	2	5	0	63	276.315	4	↓ MOL2 SDF SMILES Flexibase

69928615

Analogs

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Popular Name: (1S)-1-(3-fluorophenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]ethanol (1S)-1-(3-fluorophenyl)-2-[[(6R)…

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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)	0.60	5.11	-60.41	3	5	1	68	277.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	3.97	-10.1	2	5	0	63	276.315	4	↓ MOL2 SDF SMILES Flexibase

69928616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-fluorophenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]ethanol (1R)-1-(3-fluorophenyl)-2-[[(6R)…

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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)	0.60	5.19	-59.83	3	5	1	68	277.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	3.97	-10.29	2	5	0	63	276.315	4	↓ MOL2 SDF SMILES Flexibase

69928620

Analogs

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Popular Name: (1S)-1-(3-fluorophenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]ethanol (1S)-1-(3-fluorophenyl)-2-[[(6S)…

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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)	0.60	5.11	-59.93	3	5	1	68	277.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	3.95	-10.27	2	5	0	63	276.315	4	↓ MOL2 SDF SMILES Flexibase

69928622

Analogs

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Popular Name: (1R)-1-(3-fluorophenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]ethanol (1R)-1-(3-fluorophenyl)-2-[[(6S)…

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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)	0.60	5.18	-60.52	3	5	1	68	277.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	3.95	-11.28	2	5	0	63	276.315	4	↓ MOL2 SDF SMILES Flexibase

69951650

Analogs

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Popular Name: (1S)-1-(2,5-dimethoxyphenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]et (1S)-1-(2,5-dimethoxyphenyl)-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)	0.50	3.74	-54.07	3	7	1	86	319.385	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	2.6	-10.94	2	7	0	81	318.377	6	↓ MOL2 SDF SMILES Flexibase

69951651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethoxyphenyl)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]et (1R)-1-(2,5-dimethoxyphenyl)-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)	0.50	3.79	-54	3	7	1	86	319.385	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	2.59	-10.81	2	7	0	81	318.377	6	↓ MOL2 SDF SMILES Flexibase

69951652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethoxyphenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]et (1S)-1-(2,5-dimethoxyphenyl)-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)	0.50	3.74	-54.03	3	7	1	86	319.385	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	2.58	-11.42	2	7	0	81	318.377	6	↓ MOL2 SDF SMILES Flexibase

69951653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethoxyphenyl)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]et (1R)-1-(2,5-dimethoxyphenyl)-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)	0.50	3.79	-54.06	3	7	1	86	319.385	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	2.57	-11.45	2	7	0	81	318.377	6	↓ MOL2 SDF SMILES Flexibase

69952181

Analogs

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Popular Name: (1R)-1-(2,4-difluorophenyl)-2-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl] (1R)-1-(2,4-difluorophenyl)-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)	0.80	5.14	-59.81	3	5	1	68	309.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	3.97	-12.5	2	5	0	63	308.332	4	↓ MOL2 SDF SMILES Flexibase

69952182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,4-difluorophenyl)-2-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl] (1R)-1-(2,4-difluorophenyl)-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)	0.80	5.14	-58.91	3	5	1	68	309.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	3.99	-10.91	2	5	0	63	308.332	4	↓ MOL2 SDF SMILES Flexibase

69952183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,4-difluorophenyl)-2-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl] (1S)-1-(2,4-difluorophenyl)-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)	0.80	5.07	-58.77	3	5	1	68	309.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	3.85	-11.06	2	5	0	63	308.332	4	↓ MOL2 SDF SMILES Flexibase

69952184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,4-difluorophenyl)-2-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl] (1S)-1-(2,4-difluorophenyl)-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)	0.80	5.07	-59.71	3	5	1	68	309.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	3.87	-11.44	2	5	0	63	308.332	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 478269
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 = 478269 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=478269&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": "478269"        

    });
</script>

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