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ZINC Item

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40344818

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-(4-chlorophenyl)-3-(4-met…

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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)	3.85	9.78	-13	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	10.24	-40.57	2	6	1	72	431.903	5	↓ MOL2 SDF SMILES Flexibase

40344764

Analogs

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Popular Name: (4S)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-(3-chlorophenyl)-3-(4-met…

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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	9.77	-11.08	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	10.23	-42.06	2	6	1	72	431.903	5	↓ MOL2 SDF SMILES Flexibase

40344763

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-(3-chlorophenyl)-3-(4-met…

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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	10.33	-10.97	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	10.79	-41.48	2	6	1	72	431.903	5	↓ MOL2 SDF SMILES Flexibase

40344498

Analogs

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Popular Name: (4S)-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-(4-ethoxyphenyl)-3-(4-met…

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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)	3.61	10.4	-13.83	1	7	0	80	440.503	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	10.85	-46.86	2	7	1	82	441.511	7	↓ MOL2 SDF SMILES Flexibase

40344817

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-(4-chlorophenyl)-3-(4-met…

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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)	3.85	10.34	-12.09	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	10.8	-43.63	2	6	1	72	431.903	5	↓ MOL2 SDF SMILES Flexibase

40344497

Analogs

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Popular Name: (4R)-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-(4-ethoxyphenyl)-3-(4-met…

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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)	3.61	9.11	-13.09	1	7	0	80	440.503	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	9.58	-39.17	2	7	1	82	441.511	7	↓ MOL2 SDF SMILES Flexibase

40344710

Analogs

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Popular Name: (4R)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-(2-chlorophenyl)-3-(4-met…

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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)	3.81	9.73	-9.66	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	10.19	-40.32	2	6	1	72	431.903	5	↓ MOL2 SDF SMILES Flexibase

40344709

Analogs

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Popular Name: (4S)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-(2-chlorophenyl)-3-(4-met…

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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)	3.81	10.31	-10.51	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	10.77	-40.51	2	6	1	72	431.903	5	↓ MOL2 SDF SMILES Flexibase

40344658

Analogs

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Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c] (4S)-4-(3-ethoxy-4-hydroxy-pheny…

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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	8.22	-15.45	2	8	0	101	456.502	7	↓ MOL2 SDF SMILES Flexibase

40344657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c] (4R)-4-(3-ethoxy-4-hydroxy-pheny…

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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	6.85	-12.56	2	8	0	101	456.502	7	↓ MOL2 SDF SMILES Flexibase

40344604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-(3-ethoxyphenyl)-3-(4-met…

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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	10.39	-12.07	1	7	0	80	440.503	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	10.84	-43.35	2	7	1	82	441.511	7	↓ MOL2 SDF SMILES Flexibase

40344603

Analogs

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Popular Name: (4R)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-(3-ethoxyphenyl)-3-(4-met…

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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	9.12	-10.67	1	7	0	80	440.503	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	9.58	-41.47	2	7	1	82	441.511	7	↓ MOL2 SDF SMILES Flexibase

40344550

Analogs

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Popular Name: (4S)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c] (4S)-4-(4-ethoxy-3-methoxy-pheny…

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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)	3.20	10.29	-15.21	1	8	0	90	470.529	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	10.74	-48.83	2	8	1	91	471.537	8	↓ MOL2 SDF SMILES Flexibase

40344549

Analogs

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Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c] (4R)-4-(4-ethoxy-3-methoxy-pheny…

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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)	3.20	8.92	-12.41	1	8	0	90	470.529	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	9.38	-43.49	2	8	1	91	471.537	8	↓ MOL2 SDF SMILES Flexibase

40344870

Analogs

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Popular Name: (4R)-4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4R)-4-(2,4-dichlorophenyl)-3-(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)	4.46	10.24	-8.83	1	6	0	71	465.34	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	10.7	-39.61	2	6	1	72	466.348	5	↓ MOL2 SDF SMILES Flexibase

40344869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4S)-4-(2,4-dichlorophenyl)-3-(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)	4.46	10.82	-10.12	1	6	0	71	465.34	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	11.28	-41.77	2	6	1	72	466.348	5	↓ MOL2 SDF SMILES Flexibase

40336353

Analogs

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Popular Name: (4R)-3-phenyl-4-(p-tolyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-3-phenyl-4-(p-tolyl)-5-(4-p…

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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	10.27	-11.29	1	5	0	62	380.451	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	10.73	-39.68	2	5	1	63	381.459	4	↓ MOL2 SDF SMILES Flexibase

40336355

Analogs

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Popular Name: (4S)-3-phenyl-4-(p-tolyl)-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-3-phenyl-4-(p-tolyl)-5-(4-p…

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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	11.54	-11.82	1	5	0	62	380.451	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	12	-43.87	2	5	1	63	381.459	4	↓ MOL2 SDF SMILES Flexibase

40336455

Analogs

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Popular Name: (4R)-4-(4-nitrophenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-nitrophenyl)-3-phenyl-…

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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	11.23	-15.81	1	8	0	108	411.421	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	11.69	-49.89	2	8	1	109	412.429	5	↓ MOL2 SDF SMILES Flexibase

40336457

Analogs

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Popular Name: (4S)-4-(4-nitrophenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-nitrophenyl)-3-phenyl-…

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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	10.67	-17.76	1	8	0	108	411.421	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	11.13	-45.42	2	8	1	109	412.429	5	↓ MOL2 SDF SMILES Flexibase

40336560

Analogs

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Popular Name: (4R)-4-(3-nitrophenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-nitrophenyl)-3-phenyl-…

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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)	3.06	11.23	-13.07	1	8	0	108	411.421	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	11.69	-44.95	2	8	1	109	412.429	5	↓ MOL2 SDF SMILES Flexibase

40336562

Analogs

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Popular Name: (4S)-4-(3-nitrophenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-nitrophenyl)-3-phenyl-…

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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)	3.06	10.66	-12.23	1	8	0	108	411.421	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	11.12	-48.23	2	8	1	109	412.429	5	↓ MOL2 SDF SMILES Flexibase

40336661

Analogs

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Popular Name: (4R)-4-(4-hydroxyphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-hydroxyphenyl)-3-pheny…

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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)	2.64	7.67	-13.27	2	6	0	82	382.423	4	↓ MOL2 SDF SMILES Flexibase

40336663

Analogs

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Popular Name: (4S)-4-(4-hydroxyphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-hydroxyphenyl)-3-pheny…

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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)	2.64	7.11	-13.43	2	6	0	82	382.423	4	↓ MOL2 SDF SMILES Flexibase

40336760

Analogs

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Popular Name: (4R)-4-(4-ethylphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-ethylphenyl)-3-phenyl-…

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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)	4.03	10.93	-11.08	1	5	0	62	394.478	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	11.39	-39.65	2	5	1	63	395.486	5	↓ MOL2 SDF SMILES Flexibase

40336762

Analogs

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Popular Name: (4S)-4-(4-ethylphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-ethylphenyl)-3-phenyl-…

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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)	4.03	12.3	-11.68	1	5	0	62	394.478	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	12.76	-43.92	2	5	1	63	395.486	5	↓ MOL2 SDF SMILES Flexibase

40336863

Analogs

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Popular Name: (4R)-4-(4-isopropylphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-isopropylphenyl)-3-phe…

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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)	4.63	11.52	-11.14	1	5	0	62	408.505	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.63	11.98	-40.04	2	5	1	63	409.513	5	↓ MOL2 SDF SMILES Flexibase

40336865

Analogs

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Popular Name: (4S)-4-(4-isopropylphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-isopropylphenyl)-3-phe…

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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)	4.63	12.79	-11.62	1	5	0	62	408.505	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.63	13.25	-43.92	2	5	1	63	409.513	5	↓ MOL2 SDF SMILES Flexibase

40336965

Analogs

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Popular Name: (4R)-4-(4-methoxyphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-methoxyphenyl)-3-pheny…

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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)	3.18	8.9	-13.08	1	6	0	71	396.45	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	9.36	-39.05	2	6	1	72	397.458	5	↓ MOL2 SDF SMILES Flexibase

40336967

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Popular Name: (4S)-4-(4-methoxyphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-methoxyphenyl)-3-pheny…

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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)	3.18	10.17	-13.76	1	6	0	71	396.45	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	10.63	-46.7	2	6	1	72	397.458	5	↓ MOL2 SDF SMILES Flexibase

40337071

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Popular Name: (4R)-4-(4-methylsulfanylphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-methylsulfanylphenyl)-…

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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)	3.55	10.6	-12.7	1	5	0	62	412.518	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	11.07	-38.72	2	5	1	63	413.526	5	↓ MOL2 SDF SMILES Flexibase

40337073

Analogs

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Popular Name: (4S)-4-(4-methylsulfanylphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-methylsulfanylphenyl)-…

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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)	3.55	11.89	-13.41	1	5	0	62	412.518	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	12.35	-46.64	2	5	1	63	413.526	5	↓ MOL2 SDF SMILES Flexibase

40337170

Analogs

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Popular Name: (4S)-4-(2,4-dimethoxyphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(2,4-dimethoxyphenyl)-3-p…

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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)	3.16	8.78	-10.29	1	7	0	80	426.476	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	9.23	-40	2	7	1	82	427.484	6	↓ MOL2 SDF SMILES Flexibase

40337172

Analogs

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Popular Name: (4R)-4-(2,4-dimethoxyphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(2,4-dimethoxyphenyl)-3-p…

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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)	3.16	9.7	-15.05	1	7	0	80	426.476	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	10.16	-47.97	2	7	1	82	427.484	6	↓ MOL2 SDF SMILES Flexibase

40337373

Analogs

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Popular Name: (4R)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazo (4R)-4-(4-hydroxy-3,5-dimethoxy-…

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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)	2.48	6.33	-13	2	8	0	101	442.475	6	↓ MOL2 SDF SMILES Flexibase

40337375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazo (4S)-4-(4-hydroxy-3,5-dimethoxy-…

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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)	2.48	7.88	-17.01	2	8	0	101	442.475	6	↓ MOL2 SDF SMILES Flexibase

40337483

Analogs

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Popular Name: (4R)-4-(4-ethoxyphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-ethoxyphenyl)-3-phenyl…

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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)	3.55	9.83	-12.93	1	6	0	71	410.477	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	10.28	-38.9	2	6	1	72	411.485	6	↓ MOL2 SDF SMILES Flexibase

40337485

Analogs

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Popular Name: (4S)-4-(4-ethoxyphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-ethoxyphenyl)-3-phenyl…

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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)	3.55	11.1	-13.57	1	6	0	71	410.477	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	11.55	-46.59	2	6	1	72	411.485	6	↓ MOL2 SDF SMILES Flexibase

40337697

Analogs

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Popular Name: (4R)-4-(3-ethoxyphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-ethoxyphenyl)-3-phenyl…

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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)	3.53	9.83	-10.05	1	6	0	71	410.477	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	10.28	-40.7	2	6	1	72	411.485	6	↓ MOL2 SDF SMILES Flexibase

40337699

Analogs

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Popular Name: (4S)-4-(3-ethoxyphenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-ethoxyphenyl)-3-phenyl…

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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)	3.53	11.09	-11.38	1	6	0	71	410.477	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	11.54	-42.68	2	6	1	72	411.485	6	↓ MOL2 SDF SMILES Flexibase

40337804

Analogs

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Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-(3-ethoxy-4-hydroxy-pheny…

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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	7.56	-12.3	2	7	0	91	426.476	6	↓ MOL2 SDF SMILES Flexibase

40337806

Analogs

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Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-(3-ethoxy-4-hydroxy-pheny…

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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	8.92	-15.13	2	7	0	91	426.476	6	↓ MOL2 SDF SMILES Flexibase

40337905

Analogs

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Popular Name: (4S)-4-(2-chlorophenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(2-chlorophenyl)-3-phenyl…

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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)	3.75	11.22	-13.93	1	5	0	62	400.869	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	11.68	-46.26	2	5	1	63	401.877	4	↓ MOL2 SDF SMILES Flexibase

40337907

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Popular Name: (4R)-4-(2-chlorophenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(2-chlorophenyl)-3-phenyl…

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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)	3.75	10.44	-9.22	1	5	0	62	400.869	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	10.9	-39.49	2	5	1	63	401.877	4	↓ MOL2 SDF SMILES Flexibase

40338013

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Popular Name: (4R)-4-(3-chlorophenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-chlorophenyl)-3-phenyl…

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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)	3.77	11.02	-10.2	1	5	0	62	400.869	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	11.48	-40.54	2	5	1	63	401.877	4	↓ MOL2 SDF SMILES Flexibase

40338015

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Popular Name: (4S)-4-(3-chlorophenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-chlorophenyl)-3-phenyl…

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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)	3.77	10.47	-10.37	1	5	0	62	400.869	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	10.93	-41.13	2	5	1	63	401.877	4	↓ MOL2 SDF SMILES Flexibase

40338118

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-chlorophenyl)-3-phenyl…

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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)	3.80	11.03	-11.71	1	5	0	62	400.869	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	11.49	-43.01	2	5	1	63	401.877	4	↓ MOL2 SDF SMILES Flexibase

40338120

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Popular Name: (4S)-4-(4-chlorophenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-chlorophenyl)-3-phenyl…

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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)	3.80	10.48	-12.64	1	5	0	62	400.869	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	10.94	-39.84	2	5	1	63	401.877	4	↓ MOL2 SDF SMILES Flexibase

40338221

Analogs

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Popular Name: (4S)-4-(2,4-dichlorophenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(2,4-dichlorophenyl)-3-ph…

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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)	4.40	11.53	-9.27	1	5	0	62	435.314	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.40	11.98	-40.02	2	5	1	63	436.322	4	↓ MOL2 SDF SMILES Flexibase

40338223

Analogs

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Popular Name: (4R)-4-(2,4-dichlorophenyl)-3-phenyl-5-(4-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(2,4-dichlorophenyl)-3-ph…

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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)	4.40	10.95	-8.36	1	5	0	62	435.314	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.40	11.41	-38.6	2	5	1	63	436.322	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17860
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 = 17860 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=17860&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": "17860"        

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