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ZINC Item

Suppliers, Protomers, & Similar Substances

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

22698558

Analogs

3343569

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-N-[3-[[(4-oxo-3-pentyl-phthalazine-1-carbonyl)amino]carbamoyl]phenyl]propanamide 2,2-dimethyl-N-[3-[[(4-oxo-3-pen…

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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	8.88	-22.62	3	9	0	122	477.565	9	↓ MOL2 SDF SMILES Flexibase

13683115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(4-bromobenzoyl)-4-hydroxy-phthalazine-1-carbohydrazide N'-(4-bromobenzoyl)-4-hydroxy-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)	2.22	3.82	-10.27	3	7	0	104	387.193	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	2.02	-46.81	2	7	-1	107	386.185	3	↓ MOL2 SDF SMILES Flexibase

14239828

Analogs

17195975

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-4-[[(4-oxo3H-phthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide N-isopropyl-4-[[(4-oxo3H-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)	1.15	0.86	-16.34	4	10	0	150	429.458	6	↓ MOL2 SDF SMILES Flexibase

14239831

Analogs

6982129

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2,3-dimethylbenzoyl)-4-oxo-3-pentyl-phthalazine-1-carbohydrazide N'-(2,3-dimethylbenzoyl)-4-oxo-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)	4.22	9.25	-10.28	2	7	0	93	406.486	7	↓ MOL2 SDF SMILES Flexibase

14240092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[4-(difluoromethoxy)-3-methoxy-benzoyl]-3-isopropyl-4-oxo-phthalazine-1-carbohydrazide N'-[4-(difluoromethoxy)-3-methox…

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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	5.94	-13.69	2	9	0	112	446.41	7	↓ MOL2 SDF SMILES Flexibase

14242238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[4-(difluoromethylsulfonyl)benzoyl]-3-isopropyl-4-oxo-phthalazine-1-carbohydrazide N'-[4-(difluoromethylsulfonyl)be…

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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)	1.64	4.37	-16.13	2	9	0	127	464.45	6	↓ MOL2 SDF SMILES Flexibase

15939527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-5-[[(3-ethyl-4-oxo-phthalazine-1-carbonyl)amino]carbamoyl]-2-methyl-benzenesulfonamide N,N-diethyl-5-[[(3-ethyl-4-oxo-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)	2.29	6.27	-17.18	2	10	0	130	485.566	8	↓ MOL2 SDF SMILES Flexibase

15939568

Analogs

15939591
14887825

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-chloro-5-ethoxy-4-propoxy-benzoyl)-3-ethyl-4-oxo-phthalazine-1-carbohydrazide N'-(3-chloro-5-ethoxy-4-propoxy-…

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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)	3.56	8.25	-11.12	2	9	0	112	472.929	9	↓ MOL2 SDF SMILES Flexibase

15939575

Analogs

25257922

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3-ethyl-4-oxo-phthalazine-1-carbonyl)amino]carbamoyl]-N-isopropyl-N-methyl-benzenesulfonamide 3-[[(3-ethyl-4-oxo-phthalazine-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)	1.81	5.08	-18.32	2	10	0	130	471.539	7	↓ MOL2 SDF SMILES Flexibase

15939576

Analogs

25257922

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3-ethyl-4-oxo-phthalazine-1-carbonyl)amino]carbamoyl]-N-isopropyl-benzenesulfonamide 3-[[(3-ethyl-4-oxo-phthalazine-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)	1.57	3.28	-18.71	3	10	0	139	457.512	7	↓ MOL2 SDF SMILES Flexibase

15939582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-N'-(4-isopentylsulfanyl-3-nitro-benzoyl)-4-oxo-phthalazine-1-carbohydrazide 3-ethyl-N'-(4-isopentylsulfanyl-…

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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)	3.82	10.19	-17.8	2	10	0	139	483.55	9	↓ MOL2 SDF SMILES Flexibase

15939591

Analogs

15939568

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-chloro-5-methoxy-4-propoxy-benzoyl)-3-ethyl-4-oxo-phthalazine-1-carbohydrazide N'-(3-chloro-5-methoxy-4-propoxy…

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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	7.33	-11.36	2	9	0	112	458.902	8	↓ MOL2 SDF SMILES Flexibase

15939594

Analogs

17189108

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(4-butoxy-3-chloro-5-ethoxy-benzoyl)-3-ethyl-4-oxo-phthalazine-1-carbohydrazide N'-(4-butoxy-3-chloro-5-ethoxy-b…

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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)	4.11	9.03	-10.99	2	9	0	112	486.956	10	↓ MOL2 SDF SMILES Flexibase

15939634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-[[(3-ethyl-4-oxo-phthalazine-1-carbonyl)amino]carbamoyl]-N,N-dimethyl-benzenesulfonamide 2-chloro-5-[[(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)	1.77	3.99	-17.94	2	10	0	130	477.93	6	↓ MOL2 SDF SMILES Flexibase

15939636

Analogs

17190933
28580479

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3-ethyl-4-oxo-phthalazine-1-carbonyl)amino]carbamoyl]-N-isopropyl-benzenesulfonamide 4-[[(3-ethyl-4-oxo-phthalazine-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)	1.59	3.29	-16.4	3	10	0	139	457.512	7	↓ MOL2 SDF SMILES Flexibase

15939692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-N'-(4-iodobenzoyl)-4-oxo-phthalazine-1-carbohydrazide 3-ethyl-N'-(4-iodobenzoyl)-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)	2.93	6.8	-10.27	2	7	0	93	462.247	4	↓ MOL2 SDF SMILES Flexibase

15939706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-bromobenzoyl)-3-ethyl-4-oxo-phthalazine-1-carbohydrazide N'-(3-bromobenzoyl)-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)	2.64	6.32	-12	2	7	0	93	415.247	4	↓ MOL2 SDF SMILES Flexibase

15939722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3-(difluoromethoxy)benzoyl]-3-ethyl-4-oxo-phthalazine-1-carbohydrazide N'-[3-(difluoromethoxy)benzoyl]-…

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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)	2.44	5.29	-13.73	2	8	0	102	402.357	6	↓ MOL2 SDF SMILES Flexibase

15939727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3,5-dimethylbenzoyl)-3-ethyl-4-oxo-phthalazine-1-carbohydrazide N'-(3,5-dimethylbenzoyl)-3-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)	2.68	7.03	-10.98	2	7	0	93	364.405	4	↓ MOL2 SDF SMILES Flexibase

15939729

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.65	6.58	-11.37	2	8	0	102	394.431	6	↓ MOL2 SDF SMILES Flexibase

15939737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-N'-(3-methyl-4-nitro-benzoyl)-4-oxo-phthalazine-1-carbohydrazide 3-ethyl-N'-(3-methyl-4-nitro-ben…

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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)	2.19	6.99	-13.33	2	10	0	139	395.375	5	↓ MOL2 SDF SMILES Flexibase

15939748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[3,5-bis(trifluoromethyl)benzoyl]-3-ethyl-4-oxo-phthalazine-1-carbohydrazide N'-[3,5-bis(trifluoromethyl)benz…

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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	7.71	-10.66	2	7	0	93	472.345	6	↓ MOL2 SDF SMILES Flexibase

15939923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxo-phthalazine-1-carbohydrazide 3-methyl-N'-(4-methylsulfonylben…

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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)	0.34	2.33	-19.17	2	9	0	127	400.416	4	↓ MOL2 SDF SMILES Flexibase

15939993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-ethoxy-4-methoxy-benzoyl)-3-methyl-4-oxo-phthalazine-1-carbohydrazide N'-(3-ethoxy-4-methoxy-benzoyl)-…

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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)	1.50	4.94	-14.21	2	9	0	112	396.403	6	↓ MOL2 SDF SMILES Flexibase

15940140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2,4-dimethoxybenzoyl)-3-methyl-4-oxo-phthalazine-1-carbohydrazide N'-(2,4-dimethoxybenzoyl)-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)	2.06	4.66	-14.82	2	9	0	112	382.376	5	↓ MOL2 SDF SMILES Flexibase

15940154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2,3-dimethylbenzoyl)-3-methyl-4-oxo-phthalazine-1-carbohydrazide N'-(2,3-dimethylbenzoyl)-3-methy…

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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)	2.27	6.02	-10.89	2	7	0	93	350.378	3	↓ MOL2 SDF SMILES Flexibase

15940197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2-chloro-4-fluoro-benzoyl)-3-methyl-4-oxo-phthalazine-1-carbohydrazide N'-(2-chloro-4-fluoro-benzoyl)-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)	2.24	5.37	-11.99	2	7	0	93	374.759	3	↓ MOL2 SDF SMILES Flexibase

15941578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-nitrobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide N'-(3-nitrobenzoyl)-4-oxo-3H-pht…

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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)	1.34	3.86	-17.47	3	10	0	150	353.294	4	↓ MOL2 SDF SMILES Flexibase

15941579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(2-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide N'-(2-bromobenzoyl)-4-oxo-3H-pht…

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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)	2.17	3.82	-12.23	3	7	0	104	387.193	3	↓ MOL2 SDF SMILES Flexibase

15941665

Analogs

16231358

Draw Identity 99% 90% 80% 70%

Popular Name: 4-oxo-N'-(3,4,5-trimethoxybenzoyl)-3H-phthalazine-1-carbohydrazide 4-oxo-N'-(3,4,5-trimethoxybenzoy…

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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)	1.04	2.36	-13.65	3	10	0	132	398.375	6	↓ MOL2 SDF SMILES Flexibase

67127849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-oxo-3H-phthalazine-1-carbohydrazide N'-[4-fluoro-3-(trifluoromethyl)…

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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	4.25	-13.23	3	7	0	104	394.284	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	2.45	-48.59	2	7	-1	107	393.276	4	↓ MOL2 SDF SMILES Flexibase

67982604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[4-(dimethylaminomethyl)benzoyl]-4-oxo-3H-phthalazine-1-carbohydrazide N'-[4-(dimethylaminomethyl)benzo…

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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)	1.21	5.09	-49.28	4	8	1	108	366.401	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	0.83	-48.58	2	8	-1	110	364.385	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	3.3	-79.57	3	8	0	111	365.393	5	↓ MOL2 SDF SMILES Flexibase

67982722

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Popular Name: N'-[4-(dimethylaminomethyl)benzoyl]-3-ethyl-4-oxo-phthalazine-1-carbohydrazide N'-[4-(dimethylaminomethyl)benzo…

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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	7.61	-49.63	3	8	1	98	394.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.14	-10.94	2	8	0	96	393.447	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5696
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 = 5696 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5696&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": "5696"        

    });
</script>

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