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ZINC Item

Suppliers, Protomers, & Similar Substances

5781848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chloro-5-nitro-phenyl)carbamoylmethyl]-4-oxo-phthalazine-1-carboxylic 3-[(2-chloro-5-nitro-phenyl)carb…

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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)	2.43	-0.05	-62.98	1	10	-1	149	401.742	5	↓ MOL2 SDF SMILES Flexibase

6051601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-nitro-4-(1-oxophthalazin-2-yl)-benzenesulfonamide 3-nitro-4-(1-oxophthalazin-2-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	-3.8	-21.58	2	9	0	140	346.324	3	↓ MOL2 SDF SMILES Flexibase

43767225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(cyclopropylamino)-2-oxo-ethyl]-4-oxo-3-pentyl-phthalazine-1-carboxamide N-[2-(cyclopropylamino)-2-oxo-et…

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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)	2.60	5.66	-11.22	2	7	0	93	356.426	8	↓ MOL2 SDF SMILES Flexibase

6879068

Analogs

6388792
6396351
6431969

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-fluoro-2-methyl-phenyl)-3-isobutyl-4-oxo-phthalazine-1-carboxamide N-(5-fluoro-2-methyl-phenyl)-3-i…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.04	1.93	-10.49	1	5	0	63	353.397	4	↓ MOL2 SDF SMILES Flexibase

7153089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	1.60	4.65	-52.81	1	10	-1	140	404.399	10	↓ MOL2 SDF SMILES Flexibase

7723309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-cyanobenzoyl)-3-ethyl-4-oxo-phthalazine-1-carbohydrazide N'-(3-cyanobenzoyl)-3-ethyl-4-ox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	-0.86	-15.68	2	8	0	116	361.361	4	↓ MOL2 SDF SMILES Flexibase

8010115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-(4-methyl-3-sulfamoyl-phenyl)-4-oxo-phthalazine-1-carboxamide 3-methyl-N-(4-methyl-3-sulfamoyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	-5.7	-19.18	3	8	0	124	372.406	3	↓ MOL2 SDF SMILES Flexibase

9284417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-methyl-4-oxo-phthalazin-1-yl)carbonyl-dioxo-BLAHcarbohydrazide N'-(3-methyl-4-oxo-phthalazin-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	-7.95	-31.39	2	11	0	142	494.533	3	↓ MOL2 SDF SMILES Flexibase

9422400

Analogs

25077325
25077331

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(2-methoxyphenyl)piperazin-1-yl]carbonylmethyl]-2-(4-oxo-3H-phthalazin-1-yl)-acetamide N-[[4-(2-methoxyphenyl)piperazin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.65	-5.9	-21.9	2	9	0	107	435.484	6	↓ MOL2 SDF SMILES Flexibase

10972408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methyl-4-oxo-phthalazin-1-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-acetamide 2-(3-methyl-4-oxo-phthalazin-1-y…

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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)	4.60	1.44	-30.43	1	6	0	77	458.465	6	↓ MOL2 SDF SMILES Flexibase

27317086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(3-ethyl-4-oxo-phthalazine-1-carbonyl)amino]carbamoyl]phenyl]benzamide N-[2-[[(3-ethyl-4-oxo-phthalazin…

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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)	2.69	8.16	-16.65	3	9	0	122	455.474	6	↓ MOL2 SDF SMILES Flexibase

29756795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[5-cyclopropyl-1-(o-tolyl)pyrazole-4-carbonyl]-4-oxo-3-pentyl-phthalazine-1-carbohydrazide N'-[5-cyclopropyl-1-(o-tolyl)pyr…

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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)	4.27	11.72	-13.16	2	9	0	111	498.587	9	↓ MOL2 SDF SMILES Flexibase

30833979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-methoxycarbonyl-4-methyl-2-furyl)methyl (5-methoxycarbonyl-4-methyl-2-fu…

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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)	2.55	6.36	-12.62	1	8	0	112	342.307	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	5.54	-43.92	0	8	-1	115	341.299	6	↓ MOL2 SDF SMILES Flexibase

32071635

Analogs

32093004

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dichlorophenyl)-2-(7,8-dimethoxy-1-oxo-phthalazin-2-yl)acetamide N-(2,4-dichlorophenyl)-2-(7,8-di…

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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	7.66	-20.73	1	7	0	82	408.241	5	↓ MOL2 SDF SMILES Flexibase

44830429

Analogs

20433166
19508565

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-amino-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-methyl-3-thioxo-propanamide (2R)-3-amino-N-(1,4-dioxo-2,3-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.12	-2	-37.21	4	7	-1	124	291.312	3	↓ MOL2 SDF SMILES Flexibase

33225149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-isobutoxypropanoyl)-4-oxo-3-pentyl-phthalazine-1-carbohydrazide N'-(3-isobutoxypropanoyl)-4-oxo-…

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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	7.27	-11.28	2	8	0	102	402.495	11	↓ MOL2 SDF SMILES Flexibase

33446391

Analogs

8854164
12462702

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-[(N'Z)-N'-(m-tolylmethylene)hydrazino]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide N-[(1R)-2-[(N'Z)-N'-(m-tolylmeth…

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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)	3.69	8.03	-18.93	3	8	0	116	439.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	6.08	-62.71	2	8	-1	119	438.467	6	↓ MOL2 SDF SMILES Flexibase

40237400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-bromo-2-thienyl)-2H-phthalazin-1-one 4-(5-bromo-2-thienyl)-2H-phthala…

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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	5.35	-7.61	1	3	0	46	307.172	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	3.82	-47.88	0	3	-1	49	306.164	1	↓ MOL2 SDF SMILES Flexibase

35133954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(isoxazol-5-ylmethyl)-4-oxo-phthalazine-1-carboxylic 3-(isoxazol-5-ylmethyl)-4-oxo-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)	1.38	5.47	-46.69	0	7	-1	101	270.224	3	↓ MOL2 SDF SMILES Flexibase

45415862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-methyl-amino]-N-phenyl-acetamide 2-[[2-(1,4-dioxo-3H-phthalazin-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.68	3.59	-65.74	1	8	-1	107	365.369	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	2.86	-26.68	2	8	0	105	366.377	5	↓ MOL2 SDF SMILES Flexibase

45853152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	3.96	9.44	-17.58	2	9	0	119	465.535	9	↓ MOL2 SDF SMILES Flexibase

51750822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R,4R)-2,4-dimethylpiperidine-1-carbonyl]-2H-phthalazin-1-one 4-[(2R,4R)-2,4-dimethylpiperidin…

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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)	2.34	5.5	-9.13	1	5	0	66	285.347	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	4.2	-44.1	0	5	-1	69	284.339	1	↓ MOL2 SDF SMILES Flexibase

46672605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[N'-(3-ethyl-4-oxo-phthalazine-1-carbonyl)hydrazino]-2-oxo-ethyl]cyclopentanecarboxamide N-[2-[N'-(3-ethyl-4-oxo-phthalaz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.03	3.81	-12.65	3	9	0	122	385.424	6	↓ MOL2 SDF SMILES Flexibase

52603335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-3-isobutyl-4-oxo-phthalazine-1-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-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)	1.32	3.34	-17.23	1	7	0	98	363.439	4	↓ MOL2 SDF SMILES Flexibase

71498203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3R)-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-2-methyl-phthalazin-1-one 4-[(3R)-4-(cyclopropylmethyl)-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)	3.07	11.18	-42.14	1	6	1	60	383.516	4	↓ MOL2 SDF SMILES Flexibase

71498206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S)-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-2-methyl-phthalazin-1-one 4-[(3S)-4-(cyclopropylmethyl)-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)	3.07	11.18	-41.4	1	6	1	60	383.516	4	↓ MOL2 SDF SMILES Flexibase

52836965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methyl-4-oxo-phthalazin-1-yl)-N-(2-quinolyl)acetamide 2-(3-methyl-4-oxo-phthalazin-1-y…

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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)	2.82	8.67	-30.06	1	6	0	77	344.374	3	↓ MOL2 SDF SMILES Flexibase

52838847

Analogs

25409279
25409275

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxo-phthalazin-1-yl)acetamide N-[(2R)-2-(dimethylamino)-2-(3-m…

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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)	2.42	8.14	-56.91	2	7	1	78	395.483	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	5.61	-22.87	1	7	0	76	394.475	7	↓ MOL2 SDF SMILES Flexibase

52838850

Analogs

25409279
25409275

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxo-phthalazin-1-yl)acetamide N-[(2S)-2-(dimethylamino)-2-(3-m…

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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)	2.42	8.15	-57.6	2	7	1	78	395.483	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	6.09	-20.79	1	7	0	76	394.475	7	↓ MOL2 SDF SMILES Flexibase

52842558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(4-methylcyclohexyl)-4-oxo-3-pentyl-phthalazine-1-carboxamide N-methyl-N-(4-methylcyclohexyl)-…

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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)	4.55	11.66	-8.51	0	5	0	55	369.509	6	↓ MOL2 SDF SMILES Flexibase

52843450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopropyl-N-(2-methoxyethyl)-4-oxo-N-(2-thienylmethyl)phthalazine-1-carboxamide 3-isopropyl-N-(2-methoxyethyl)-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)	2.95	9.2	-10.62	0	6	0	64	385.489	7	↓ MOL2 SDF SMILES Flexibase

52843489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-N-(2-methoxyethyl)-4-oxo-N-(2-thienylmethyl)phthalazine-1-carboxamide 3-ethyl-N-(2-methoxyethyl)-4-oxo…

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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)	2.58	8.69	-10.71	0	6	0	64	371.462	7	↓ MOL2 SDF SMILES Flexibase

52843506

Analogs

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Popular Name: 3-isobutyl-N-(2-methoxyethyl)-4-oxo-N-(2-thienylmethyl)phthalazine-1-carboxamide 3-isobutyl-N-(2-methoxyethyl)-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)	3.33	9.64	-11.1	0	6	0	64	399.516	8	↓ MOL2 SDF SMILES Flexibase

52843723

Analogs

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Popular Name: N-(2-methoxyethyl)-2-(3-methyl-4-oxo-phthalazin-1-yl)-N-(2-thienylmethyl)acetamide N-(2-methoxyethyl)-2-(3-methyl-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)	2.30	8.3	-23.29	0	6	0	64	371.462	7	↓ MOL2 SDF SMILES Flexibase

52843728

Analogs

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Popular Name: 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methoxyethyl)-N-(2-thienylmethyl)propanamide 3-(1,4-dioxo-3H-phthalazin-2-yl)…

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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)	2.06	5.02	-53.22	0	7	-1	87	386.453	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	4.3	-16.53	1	7	0	85	387.461	8	↓ MOL2 SDF SMILES Flexibase

52852101

Analogs

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Popular Name: 2-isopropyl-4-[(2S)-4-methyl-2-phenyl-piperazine-1-carbonyl]phthalazin-1-one 2-isopropyl-4-[(2S)-4-methyl-2-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)	3.14	8.69	-8.67	0	6	0	58	390.487	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	11.07	-51.6	1	6	1	60	391.495	3	↓ MOL2 SDF SMILES Flexibase

52852103

Analogs

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Popular Name: 2-isopropyl-4-[(2R)-4-methyl-2-phenyl-piperazine-1-carbonyl]phthalazin-1-one 2-isopropyl-4-[(2R)-4-methyl-2-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)	3.14	8.68	-8.55	0	6	0	58	390.487	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	11.08	-51.68	1	6	1	60	391.495	3	↓ MOL2 SDF SMILES Flexibase

52855117

Analogs

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Popular Name: 2-isobutyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phthalazin-1-one 2-isobutyl-4-(4-methylsulfonylpi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	5.33	-15.28	0	8	0	93	392.481	4	↓ MOL2 SDF SMILES Flexibase

52855412

Analogs

26545162

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]phthalazin-1-one 2-methyl-4-[2-(4-methylsulfonylp…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.28	3.59	-29.02	0	8	0	93	364.427	3	↓ MOL2 SDF SMILES Flexibase

52918776

Analogs

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Popular Name: 2-[2-(2-aminophenyl)ethyl]phthalazin-1-one 2-[2-(2-aminophenyl)ethyl]phthal…

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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)	2.49	6.49	-11.19	2	4	0	61	265.316	3	↓ MOL2 SDF SMILES Flexibase

52918792

Analogs

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Popular Name: 3-[2-(2-aminophenyl)ethyl]-2H-phthalazine-1,4-dione 3-[2-(2-aminophenyl)ethyl]-2H-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)	2.39	3.03	-46.32	2	5	-1	84	280.307	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	2.3	-9.15	3	5	0	81	281.315	3	↓ MOL2 SDF SMILES Flexibase

52939064

Analogs

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Popular Name: 2-isopropyl-4-(4-methylsulfonylpiperazine-1-carbonyl)phthalazin-1-one 2-isopropyl-4-(4-methylsulfonylp…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.93	4.4	-15.3	0	8	0	93	378.454	3	↓ MOL2 SDF SMILES Flexibase

53299288

Analogs

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Popular Name: 2-(3-oxo-3-piperazin-1-yl-propyl)phthalazin-1-one 2-(3-oxo-3-piperazin-1-yl-propyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.17	4.62	-55.7	2	6	1	72	287.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	3.33	-16.25	1	6	0	67	286.335	3	↓ MOL2 SDF SMILES Flexibase

53307390

Analogs

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Popular Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-3-isobutyl-N-methyl-4-oxo-phthalazine-1-carboxamide N-[(1S)-1-(4-fluorophenyl)ethyl]…

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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)	4.17	11.66	-9.68	0	5	0	55	381.451	5	↓ MOL2 SDF SMILES Flexibase

53307393

Analogs

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Popular Name: N-[(1R)-1-(4-fluorophenyl)ethyl]-3-isobutyl-N-methyl-4-oxo-phthalazine-1-carboxamide N-[(1R)-1-(4-fluorophenyl)ethyl]…

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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)	4.17	10.91	-10.09	0	5	0	55	381.451	5	↓ MOL2 SDF SMILES Flexibase

53307875

Analogs

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Popular Name: 3-ethyl-N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-4-oxo-phthalazine-1-carboxamide 3-ethyl-N-methyl-N-[2-[(5-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)	1.30	6.77	-17.91	1	9	0	110	369.381	5	↓ MOL2 SDF SMILES Flexibase

53308218

Analogs

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Popular Name: 3-isobutyl-N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-4-oxo-phthalazine-1-carboxamide 3-isobutyl-N-methyl-N-[2-[(5-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)	2.05	8.02	-17.58	1	9	0	110	397.435	6	↓ MOL2 SDF SMILES Flexibase

53309123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methylisoxazol-3-yl)-2-[methyl-[2-(3-methyl-4-oxo-phthalazin-1-yl)acetyl]amino]acetamide N-(5-methylisoxazol-3-yl)-2-[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)	1.02	6.45	-28.83	1	9	0	110	369.381	5	↓ MOL2 SDF SMILES Flexibase

53309410

Analogs

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Popular Name: N-allyl-2-[4-(3-ethyl-4-oxo-phthalazine-1-carbonyl)piperazin-1-yl]acetamide N-allyl-2-[4-(3-ethyl-4-oxo-phth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	4.75	-14.07	1	8	0	88	383.452	6	↓ MOL2 SDF SMILES Flexibase

17969900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide N-[(1R)-1-(3,4-diethoxyphenyl)et…

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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	6.36	-11.78	2	7	0	93	381.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	4.58	-47.54	1	7	-1	96	380.424	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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