ZINC 12

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	9.29	-41.34	2	6	1	64	356.494	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	7.02	-8.03	1	6	0	63	355.486	6	↓ MOL2 SDF SMILES Flexibase

69564952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-isopentyl-5-methyl-triazole-4-carboxamide 1-(2-ethyl-3,4-dihydro-1H-isoqui…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.77	8.97	-41.95	2	6	1	64	356.494	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	6.68	-8.02	1	6	0	63	355.486	6	↓ MOL2 SDF SMILES Flexibase

69564965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-ethylpropyl)-5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamid N-(1-ethylpropyl)-5-methyl-1-(2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.26	-18.02	1	8	0	97	405.524	6	↓ MOL2 SDF SMILES Flexibase

69565007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide N-isopentyl-5-methyl-1-(2-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.77	4.88	-18.17	1	8	0	97	405.524	6	↓ MOL2 SDF SMILES Flexibase

69565031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dimethylpropyl)-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-triazole-4-carboxamide N-(1,1-dimethylpropyl)-1-(2-ethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.81	8.74	-41.33	2	6	1	64	356.494	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	6.47	-8.02	1	6	0	63	355.486	5	↓ MOL2 SDF SMILES Flexibase

69565095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,2-dimethylpropyl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-triazole-4-carboxam N-[(1S)-1,2-dimethylpropyl]-1-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.57	9.23	-41.72	2	6	1	64	356.494	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.66	-8.03	1	6	0	63	355.486	5	↓ MOL2 SDF SMILES Flexibase

69565099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,2-dimethylpropyl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-triazole-4-carboxam N-[(1R)-1,2-dimethylpropyl]-1-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.57	8.93	-41.68	2	6	1	64	356.494	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.94	-8.1	1	6	0	63	355.486	5	↓ MOL2 SDF SMILES Flexibase

69565195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dimethylbutyl)-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-triazole-4-carboxamide N-(1,1-dimethylbutyl)-1-(2-ethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.36	9.5	-41.21	2	6	1	64	370.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	7.22	-7.94	1	6	0	63	369.513	6	↓ MOL2 SDF SMILES Flexibase

69565310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[(1R)-1-methylpropyl]triazole-4-carboxamide 1-(2-ethyl-3,4-dihydro-1H-isoqui…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.33	8.68	-41.95	2	6	1	64	342.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	6.41	-8.45	1	6	0	63	341.459	5	↓ MOL2 SDF SMILES Flexibase

69565313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[(1S)-1-methylpropyl]triazole-4-carboxamide 1-(2-ethyl-3,4-dihydro-1H-isoqui…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.33	8.68	-41.94	2	6	1	64	342.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	6.41	-8.42	1	6	0	63	341.459	5	↓ MOL2 SDF SMILES Flexibase

69569163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-(3-methoxypropyl)-5-methyl-triazole-4-carboxamide 1-(2-ethyl-3,4-dihydro-1H-isoqui…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.37	6.75	-42.95	2	7	1	73	358.466	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	4.46	-9.25	1	7	0	72	357.458	7	↓ MOL2 SDF SMILES Flexibase

69570336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-propyl-triazole-4-carboxamide 1-(2-ethyl-3,4-dihydro-1H-isoqui…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.00	7.68	-42.16	2	6	1	64	328.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.41	-8.38	1	6	0	63	327.432	5	↓ MOL2 SDF SMILES Flexibase

69570346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-isobutyl-5-methyl-triazole-4-carboxamide 1-(2-ethyl-3,4-dihydro-1H-isoqui…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.24	8.44	-41.83	2	6	1	64	342.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	6.15	-8.03	1	6	0	63	341.459	5	↓ MOL2 SDF SMILES Flexibase

69570347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-propyl-triazole-4-carboxamide 5-methyl-1-(2-methylsulfonyl-3,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.99	3.65	-18.38	1	8	0	97	377.47	5	↓ MOL2 SDF SMILES Flexibase

69570362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-N-[(1R)-1-methylpropyl]-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carb 5-methyl-N-[(1R)-1-methylpropyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.32	4.65	-18.44	1	8	0	97	391.497	5	↓ MOL2 SDF SMILES Flexibase

69570364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-N-[(1S)-1-methylpropyl]-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carb 5-methyl-N-[(1S)-1-methylpropyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.32	4.65	-18.44	1	8	0	97	391.497	5	↓ MOL2 SDF SMILES Flexibase

69570378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-(2,2,2-trifluoroethyl)triazole-4-carboxamide 1-(2-ethyl-3,4-dihydro-1H-isoqui…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.04	7.38	-42.08	2	6	1	64	368.383	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.1	-8.26	1	6	0	63	367.375	5	↓ MOL2 SDF SMILES Flexibase

69570397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-isopropyl-5-methyl-triazole-4-carboxamide 1-(2-ethyl-3,4-dihydro-1H-isoqui…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.79	7.73	-42.04	2	6	1	64	328.44	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	5.44	-8.41	1	6	0	63	327.432	4	↓ MOL2 SDF SMILES Flexibase

69667884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-5-[5-methyl-4-(propylcarbamoyl)triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide N-isopropyl-5-[5-methyl-4-(propy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.50	6.64	-17.19	2	8	0	92	384.484	5	↓ MOL2 SDF SMILES Flexibase

69707851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(isobutylcarbamoyl)-5-methyl-triazol-1-yl]-N-isopropyl-3,4-dihydro-1H-isoquinoline-2-carboxamid 5-[4-(isobutylcarbamoyl)-5-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.74	7.34	-16.88	2	8	0	92	398.511	5	↓ MOL2 SDF SMILES Flexibase

69740018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dimethylbutyl)-5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carbox N-(1,1-dimethylbutyl)-5-methyl-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.36	5.47	-17.9	1	8	0	97	419.551	6	↓ MOL2 SDF SMILES Flexibase

69742989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-5-[4-(1,1-dimethylpropylcarbamoyl)-5-methyl-triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2 N-tert-butyl-5-[4-(1,1-dimethylp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.08	-15.93	2	8	0	92	426.565	5	↓ MOL2 SDF SMILES Flexibase

69743042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-5-[4-(1-ethylpropylcarbamoyl)-5-methyl-triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carb N-tert-butyl-5-[4-(1-ethylpropyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.63	-15.89	2	8	0	92	426.565	6	↓ MOL2 SDF SMILES Flexibase

69743044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-5-[4-(isopropylcarbamoyl)-5-methyl-triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxam N-tert-butyl-5-[4-(isopropylcarb…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.80	7.03	-16.39	2	8	0	92	398.511	4	↓ MOL2 SDF SMILES Flexibase

69743053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide N-isobutyl-5-methyl-1-(2-methyls…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.24	4.35	-18.21	1	8	0	97	391.497	5	↓ MOL2 SDF SMILES Flexibase

69779900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dimethylpropyl)-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide N-(1,1-dimethylpropyl)-5-methyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.43	8.09	-43	2	6	1	64	342.467	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	5.67	-8.33	1	6	0	63	341.459	4	↓ MOL2 SDF SMILES Flexibase

69779968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide N-isopropyl-5-methyl-1-(2-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.41	7.06	-43.79	2	6	1	64	314.413	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.64	-8.63	1	6	0	63	313.405	3	↓ MOL2 SDF SMILES Flexibase

69779980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide N-isopentyl-5-methyl-1-(2-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.39	8.3	-43.6	2	6	1	64	342.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.88	-8.25	1	6	0	63	341.459	5	↓ MOL2 SDF SMILES Flexibase

69807734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxypropyl)-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide N-(3-methoxypropyl)-5-methyl-1-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.00	6.08	-44.65	2	7	1	73	344.439	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	3.65	-9.52	1	7	0	72	343.431	6	↓ MOL2 SDF SMILES Flexibase

69807765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-propyl-triazole-4-carboxamide 1-[2-(2-methoxyethyl)-3,4-dihydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.60	6.84	-42.97	2	7	1	73	358.466	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	4.48	-10.52	1	7	0	72	357.458	7	↓ MOL2 SDF SMILES Flexibase

69808301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[(1R)-1-methylpropyl]triazole-4-carboxamide 5-methyl-1-(2-methyl-3,4-dihydro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.95	8.03	-43.6	2	6	1	64	328.44	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.61	-8.8	1	6	0	63	327.432	4	↓ MOL2 SDF SMILES Flexibase

69808303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[(1S)-1-methylpropyl]triazole-4-carboxamide 5-methyl-1-(2-methyl-3,4-dihydro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.95	8.03	-43.58	2	6	1	64	328.44	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.61	-8.75	1	6	0	63	327.432	4	↓ MOL2 SDF SMILES Flexibase

69810790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-propyl-triazole-4-carboxamide 5-methyl-1-(2-methyl-3,4-dihydro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.62	7.03	-43.79	2	6	1	64	314.413	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.61	-8.7	1	6	0	63	313.405	4	↓ MOL2 SDF SMILES Flexibase

69815240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-5-[4-(3-methoxypropylcarbamoyl)-5-methyl-triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-car N-isopropyl-5-[4-(3-methoxypropy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.87	5.66	-18.3	2	9	0	101	414.51	7	↓ MOL2 SDF SMILES Flexibase

69819505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-5-[5-methyl-4-(propylcarbamoyl)triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide N-ethyl-5-[5-methyl-4-(propylcar…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.81	-17.16	2	8	0	92	370.457	5	↓ MOL2 SDF SMILES Flexibase

69844341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide N-isobutyl-5-methyl-1-(2-methyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.77	-43.56	2	6	1	64	328.44	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	5.35	-8.23	1	6	0	63	327.432	4	↓ MOL2 SDF SMILES Flexibase

69848302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2,2,2-trifluoroethyl)triazole-4-c 1-[2-(2-methoxyethyl)-3,4-dihydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.65	6.54	-42.66	2	7	1	73	398.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.16	-10.06	1	7	0	72	397.401	7	↓ MOL2 SDF SMILES Flexibase

69848487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-5-[5-methyl-4-[[(1R)-1-methylpropyl]carbamoyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline- N-isopropyl-5-[5-methyl-4-[[(1R)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.83	7.62	-17.08	2	8	0	92	398.511	5	↓ MOL2 SDF SMILES Flexibase

69848488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-5-[5-methyl-4-[[(1S)-1-methylpropyl]carbamoyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline- N-isopropyl-5-[5-methyl-4-[[(1S)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.83	7.62	-17.09	2	8	0	92	398.511	5	↓ MOL2 SDF SMILES Flexibase

69869991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-5-[5-methyl-4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-car N-ethyl-5-[5-methyl-4-(2,2,2-tri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.47	-17.32	2	8	0	92	410.4	5	↓ MOL2 SDF SMILES Flexibase

69871339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(1,1-dimethylbutylcarbamoyl)-5-methyl-triazol-1-yl]-N-isopropyl-3,4-dihydro-1H-isoquinoline-2-c 5-[4-(1,1-dimethylbutylcarbamoyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.86	8.46	-16.71	2	8	0	92	426.565	6	↓ MOL2 SDF SMILES Flexibase

69894480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-isopentyl-5-methyl-triazole-4-carboxamide 1-[2-(2-hydroxyethyl)-3,4-dihydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.76	5.72	-42.6	3	7	1	84	372.493	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	3.34	-10.88	2	7	0	83	371.485	7	↓ MOL2 SDF SMILES Flexibase

69897532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-ethylpropyl)-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide N-(1-ethylpropyl)-5-methyl-1-(2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.48	8.64	-43.02	2	6	1	64	342.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	6.22	-8.37	1	6	0	63	341.459	5	↓ MOL2 SDF SMILES Flexibase

69899723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-5-[4-(1,1-dimethylbutylcarbamoyl)-5-methyl-triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2- N-tert-butyl-5-[4-(1,1-dimethylb…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.38	8.83	-15.77	2	8	0	92	440.592	6	↓ MOL2 SDF SMILES Flexibase

69925207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-5-[4-(isobutylcarbamoyl)-5-methyl-triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxami N-tert-butyl-5-[4-(isobutylcarba…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.25	7.73	-16.04	2	8	0	92	412.538	5	↓ MOL2 SDF SMILES Flexibase

69925256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-5-[4-(isopentylcarbamoyl)-5-methyl-triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxam N-tert-butyl-5-[4-(isopentylcarb…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.78	8.26	-16.02	2	8	0	92	426.565	6	↓ MOL2 SDF SMILES Flexibase

69926497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-ethylpropyl)-1-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-triazole-4-carboxa N-(1-ethylpropyl)-1-[2-(2-hydrox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.85	6.05	-42.13	3	7	1	84	372.493	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	3.68	-11.09	2	7	0	83	371.485	7	↓ MOL2 SDF SMILES Flexibase

69927802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,2-dimethylpropyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxam N-[(1S)-1,2-dimethylpropyl]-5-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.56	-43.47	2	6	1	64	342.467	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	6.14	-8.31	1	6	0	63	341.459	4	↓ MOL2 SDF SMILES Flexibase

69927805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,2-dimethylpropyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxam N-[(1R)-1,2-dimethylpropyl]-5-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.26	-43.44	2	6	1	64	342.467	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.84	-8.31	1	6	0	63	341.459	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 374747
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 = 374747 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=374747&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": "374747"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations