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)	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

40344857

Analogs

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Popular Name: (4S)-5-butyl-4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-butyl-4-(2,4-dichlorophen…

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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)	5.79	11.25	-11.95	1	5	0	58	430.335	6	↓ MOL2 SDF SMILES Flexibase

40344577

Analogs

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Popular Name: (4R)-5-benzyl-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-5-benzyl-4-(4-ethoxy-3-meth…

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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)	4.49	10.74	-11.27	1	7	0	77	469.541	8	↓ MOL2 SDF SMILES Flexibase

40344808

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrrolo (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)	4.12	9.64	-13.14	1	6	0	67	423.9	5	↓ MOL2 SDF SMILES Flexibase

40344580

Analogs

15920813
15920814
15920825
15920826

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Popular Name: (4S)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-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)	3.73	8.94	-11.3	1	7	0	77	421.497	9	↓ MOL2 SDF SMILES Flexibase

40344820

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4- (4S)-4-(4-chlorophenyl)-5-[2-(3,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.20	12	-15.32	1	7	0	77	503.986	8	↓ MOL2 SDF SMILES Flexibase

40344535

Analogs

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Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]py (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)	3.75	9.32	-12.45	1	8	0	90	459.502	8	↓ MOL2 SDF SMILES Flexibase

40344533

Analogs

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Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-5-isobutyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (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)	4.21	9.86	-11.16	1	7	0	77	435.524	8	↓ MOL2 SDF SMILES Flexibase

40344829

Analogs

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Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c] (4R)-5-(1,3-benzodioxol-5-ylmeth…

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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)	5.03	10.77	-12.04	1	7	0	77	473.916	5	↓ MOL2 SDF SMILES Flexibase

40344532

Analogs

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Popular Name: (4S)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4- (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)	2.97	7.5	-14.38	1	9	0	89	492.576	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	9.76	-53.05	2	9	1	90	493.584	9	↓ MOL2 SDF SMILES Flexibase

40344856

Analogs

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Popular Name: (4R)-4-(2,4-dichlorophenyl)-5-isopropyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(2,4-dichlorophenyl)-5-is…

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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	10.03	-7.53	1	5	0	58	416.308	4	↓ MOL2 SDF SMILES Flexibase

40344529

Analogs

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Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-(3-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)	3.25	8.98	-13.56	1	8	0	90	470.529	8	↓ MOL2 SDF SMILES Flexibase

40344528

Analogs

15920835
15920836

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Popular Name: (4S)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-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)	3.34	8.85	-14.18	1	8	0	86	451.523	10	↓ MOL2 SDF SMILES Flexibase

40344872

Analogs

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Popular Name: (4R)-4-(2,4-dichlorophenyl)-5-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol- (4R)-4-(2,4-dichlorophenyl)-5-(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)	4.34	8.79	-14.79	1	6	0	67	432.307	6	↓ MOL2 SDF SMILES Flexibase

40344527

Analogs

15920835
15920836

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Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-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)	3.34	8.03	-13.17	1	8	0	86	451.523	10	↓ MOL2 SDF SMILES Flexibase

40344526

Analogs

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

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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)	4.90	12.16	-12.28	1	6	0	67	439.515	7	↓ MOL2 SDF SMILES Flexibase

40344525

Analogs

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

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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)	4.90	10.95	-11.07	1	6	0	67	439.515	7	↓ MOL2 SDF SMILES Flexibase

40344524

Analogs

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Popular Name: (4S)-5-[(4-chlorophenyl)methyl]-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-5-[(4-chlorophenyl)methyl]-…

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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)	5.58	12.68	-12.45	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344523

Analogs

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Popular Name: (4R)-5-[(4-chlorophenyl)methyl]-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-5-[(4-chlorophenyl)methyl]-…

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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)	5.58	11.46	-11.61	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344522

Analogs

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Popular Name: (4S)-5-[(2-chlorophenyl)methyl]-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-5-[(2-chlorophenyl)methyl]-…

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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)	5.53	12.51	-12.96	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344520

Analogs

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Popular Name: (4S)-4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-4-(4-ethoxyphenyl)-5-[(4-fl…

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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)	5.06	12.23	-13.07	1	6	0	67	457.505	7	↓ MOL2 SDF SMILES Flexibase

40344802

Analogs

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

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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	9.9	-13.47	1	6	0	71	419.868	5	↓ MOL2 SDF SMILES Flexibase

40344801

Analogs

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

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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	10.23	-12.22	1	6	0	71	419.868	5	↓ MOL2 SDF SMILES Flexibase

40344800

Analogs

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

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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)	4.87	10.72	-10.17	1	5	0	58	395.89	5	↓ MOL2 SDF SMILES Flexibase

40344799

Analogs

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

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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)	4.87	10.38	-9.19	1	5	0	58	395.89	5	↓ MOL2 SDF SMILES Flexibase

40344798

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (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)	3.62	7.46	-12.09	1	7	0	71	452.942	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.73	-46.83	2	7	1	72	453.95	6	↓ MOL2 SDF SMILES Flexibase

40344797

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(2-morpholinoethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (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)	3.62	7.57	-10.54	1	7	0	71	452.942	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.84	-47.47	2	7	1	72	453.95	6	↓ MOL2 SDF SMILES Flexibase

40344796

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(3-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)	3.91	9.95	-12.27	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase

40344795

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(3-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)	3.91	10.32	-10.85	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase

40344794

Analogs

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

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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)	5.12	11.59	-9.65	1	5	0	58	429.907	5	↓ MOL2 SDF SMILES Flexibase

40344793

Analogs

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

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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)	5.12	12.1	-9.29	1	5	0	58	429.907	5	↓ MOL2 SDF SMILES Flexibase

40344792

Analogs

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Popular Name: (4S)-4-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-4-(3-chlorophenyl)-5-[(4-ch…

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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)	5.80	12.11	-9.87	1	5	0	58	464.352	5	↓ MOL2 SDF SMILES Flexibase

40344791

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-4-(3-chlorophenyl)-5-[(4-ch…

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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)	5.80	12.62	-9.5	1	5	0	58	464.352	5	↓ MOL2 SDF SMILES Flexibase

40344790

Analogs

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Popular Name: (4S)-4-(3-chlorophenyl)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-4-(3-chlorophenyl)-5-[(2-ch…

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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)	5.75	12.7	-10.56	1	5	0	58	464.352	5	↓ MOL2 SDF SMILES Flexibase

40344789

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-4-(3-chlorophenyl)-5-[(2-ch…

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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)	5.75	12.22	-8.26	1	5	0	58	464.352	5	↓ MOL2 SDF SMILES Flexibase

40344514

Analogs

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

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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)	4.90	10.95	-11.45	1	6	0	67	417.509	6	↓ MOL2 SDF SMILES Flexibase

40344788

Analogs

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Popular Name: (4S)-4-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-4-(3-chlorophenyl)-5-[(4-fl…

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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)	5.28	11.66	-10.47	1	5	0	58	447.897	5	↓ MOL2 SDF SMILES Flexibase

40344787

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-4-(3-chlorophenyl)-5-[(4-fl…

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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)	5.28	12.17	-10.18	1	5	0	58	447.897	5	↓ MOL2 SDF SMILES Flexibase

40344786

Analogs

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Popular Name: (4S)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-c]py (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)	5.58	12.08	-11.21	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344785

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-c]py (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)	5.58	12.13	-10.72	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344519

Analogs

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Popular Name: (4R)-4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-4-(4-ethoxyphenyl)-5-[(4-fl…

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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)	5.06	11	-12.31	1	6	0	67	457.505	7	↓ MOL2 SDF SMILES Flexibase

40344782

Analogs

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

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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)	5.12	11.26	-9.04	1	5	0	58	407.901	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6905
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 = 6905 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=6905&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', {
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