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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

12538475

Analogs

12538479
10250291
10250293
9243190

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-3-benzyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (7R)-3-benzyl-9-(4-fluorophenyl)…

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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	15.42	-11.26	0	7	0	65	419.46	3	↓ MOL2 SDF SMILES Flexibase

12538479

Analogs

12538475
10250291

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-3-benzyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (7S)-3-benzyl-9-(4-fluorophenyl)…

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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	15.48	-11.18	0	7	0	65	419.46	3	↓ MOL2 SDF SMILES Flexibase

12538489

Analogs

12538490
13554339
13554341
5083352
5083353

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	2.32	10.85	-13.17	1	9	0	102	383.408	4	↓ MOL2 SDF SMILES Flexibase

12538490

Analogs

13554339
13554341
5083352
5083443
5083444

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	2.32	10.84	-13.2	1	9	0	102	383.408	4	↓ MOL2 SDF SMILES Flexibase

12538499

Analogs

10104952

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-fluorophenyl)methyl]-1-methyl-9-(o-tolyl)-7,8-dihydro-6H-purino[8,7-b]pyrimidine-2,4-dione 3-[(2-fluorophenyl)methyl]-1-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)	4.43	15.53	-12.73	0	7	0	65	419.46	3	↓ MOL2 SDF SMILES Flexibase

12538506

Analogs

12538642
9124705

Draw Identity 99% 90% 80% 70%

Popular Name: 3-benzyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[8,7-b]pyrimidine-2,4-dione 3-benzyl-9-(4-fluorophenyl)-1-me…

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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)	4.07	14.89	-12.23	0	7	0	65	405.433	3	↓ MOL2 SDF SMILES Flexibase

12538509

Analogs

10104953

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-fluorophenyl)methyl]-1-methyl-9-(o-tolyl)-7,8-dihydro-6H-purino[8,7-b]pyrimidine-2,4-dione 3-[(4-fluorophenyl)methyl]-1-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)	4.47	15.59	-10.3	0	7	0	65	419.46	3	↓ MOL2 SDF SMILES Flexibase

12538633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(4-fluorophenyl)-1-methyl-3-(m-tolylmethyl)-7,8-dihydro-6H-purino[8,7-b]pyrimidine-2,4-dione 9-(4-fluorophenyl)-1-methyl-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)	4.50	15.56	-12.45	0	7	0	65	419.46	3	↓ MOL2 SDF SMILES Flexibase

12538635

Analogs

12538637
5084204
5084226
5084227

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-9-(3-chloro-2-methyl-phenyl)-3-ethyl-1,7-dimethyl-7,8-dihydro-6H-purino[8,7-b]pyrimidine-2,4-di (7R)-9-(3-chloro-2-methyl-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)	4.20	13.48	-10.01	0	7	0	65	387.871	2	↓ MOL2 SDF SMILES Flexibase

12538637

Analogs

5084204
5084226
5084227

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-9-(3-chloro-2-methyl-phenyl)-3-ethyl-1,7-dimethyl-7,8-dihydro-6H-purino[8,7-b]pyrimidine-2,4-di (7S)-9-(3-chloro-2-methyl-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)	4.20	13.25	-10.01	0	7	0	65	387.871	2	↓ MOL2 SDF SMILES Flexibase

12538642

Analogs

12538506

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(4-fluorophenyl)-1-methyl-3-(p-tolylmethyl)-7,8-dihydro-6H-purino[8,7-b]pyrimidine-2,4-dione 9-(4-fluorophenyl)-1-methyl-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)	4.52	15.57	-12.33	0	7	0	65	419.46	3	↓ MOL2 SDF SMILES Flexibase

351808

Analogs

543035
1274299

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone 9-(4-methoxyphenyl)-1-methyl-7,8…

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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)	1.36	-0.99	-12.84	1	8	0	85	327.344	2	↓ MOL2 SDF SMILES Flexibase

538719

Analogs

540094
17837586

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(3,5-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone 9-(3,5-dimethylphenyl)-1-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)	2.13	10.04	-11.18	1	7	0	76	325.372	1	↓ MOL2 SDF SMILES Flexibase

538893

Analogs

538894
527567
527570

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-1,7-dimethyl-9-(p-tolyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone (7R)-1,7-dimethyl-9-(p-tolyl)-7,…

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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)	2.23	9.95	-10.25	1	7	0	76	325.372	1	↓ MOL2 SDF SMILES Flexibase

538894

Analogs

527567
527570

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-1,7-dimethyl-9-(p-tolyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone (7S)-1,7-dimethyl-9-(p-tolyl)-7,…

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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)	2.23	9.94	-10.2	1	7	0	76	325.372	1	↓ MOL2 SDF SMILES Flexibase

539737

Analogs

540094
541531
546254

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(3,4-dimethylphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone 9-(3,4-dimethylphenyl)-1,3-dimet…

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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	1.56	-11.54	0	7	0	65	339.399	1	↓ MOL2 SDF SMILES Flexibase

540094

Analogs

546254
538719

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(3,5-dimethylphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone 9-(3,5-dimethylphenyl)-1,3-dimet…

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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	12.18	-11.37	0	7	0	65	339.399	1	↓ MOL2 SDF SMILES Flexibase

540449

Analogs

540450
544892
544893
13533747
13533751

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone (7R)-9-(3,4-dimethylphenyl)-1,7-…

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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	10.5	-10.37	1	7	0	76	339.399	1	↓ MOL2 SDF SMILES Flexibase

540450

Analogs

544892
544893
13533747
13533751
533810

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone (7S)-9-(3,4-dimethylphenyl)-1,7-…

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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	10.49	-10.22	1	7	0	76	339.399	1	↓ MOL2 SDF SMILES Flexibase

540621

Analogs

540622
1278638
1278639
12374021
12374022

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone (7R)-9-(4-methoxyphenyl)-1,7-dim…

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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)	1.83	-0.7	-11.91	1	8	0	85	341.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	-0.56	-32.76	2	8	1	86	342.379	2	↓ MOL2 SDF SMILES Flexibase

540622

Analogs

1278638
1278639
12374021
12374022
540621

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone (7S)-9-(4-methoxyphenyl)-1,7-dim…

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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)	1.83	8.56	-11.78	1	8	0	85	341.371	2	↓ MOL2 SDF SMILES Flexibase

541421

Analogs

541422
12374037
12374038

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone (7R)-9-(4-ethylphenyl)-1,7-dimet…

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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	10.72	-10.03	1	7	0	76	339.399	2	↓ MOL2 SDF SMILES Flexibase

541422

Analogs

12374037
12374038
541421

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone (7S)-9-(4-ethylphenyl)-1,7-dimet…

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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	10.71	-10.01	1	7	0	76	339.399	2	↓ MOL2 SDF SMILES Flexibase

541531

Analogs

546254
17837586
539737

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(3,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone 9-(3,4-dimethylphenyl)-1-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)	2.13	-0.33	-11.43	1	7	0	75	325.372	1	↓ MOL2 SDF SMILES Flexibase

542207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-9-phenyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone 1-methyl-9-phenyl-3-propyl-7,8-d…

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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)	3.19	1.3	-11.16	0	7	0	65	339.399	3	↓ MOL2 SDF SMILES Flexibase

542311

Analogs

12373996

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-9-p-phenetyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone 1-methyl-9-p-phenetyl-7,8-dihydr…

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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)	1.73	-0.97	-12.75	1	8	0	85	341.371	3	↓ MOL2 SDF SMILES Flexibase

542555

Analogs

542556
544892
544893
8652090
9156891

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone (7R)-9-(3,5-dimethylphenyl)-1,7-…

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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	10.6	-10.24	1	7	0	76	339.399	1	↓ MOL2 SDF SMILES Flexibase

542556

Analogs

544892
544893
8652090
9156891
542555

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone (7S)-9-(3,5-dimethylphenyl)-1,7-…

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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	10.59	-10.2	1	7	0	76	339.399	1	↓ MOL2 SDF SMILES Flexibase

542644

Analogs

542936

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(3-methoxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-quinone 9-(3-methoxyphenyl)-1,3-dimethyl…

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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)	2.35	0.97	-14.03	0	8	0	74	341.371	2	↓ MOL2 SDF SMILES Flexibase

5197711

Analogs

8625397
8628276
9292637

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-methyl-pentyl-BLAHdione (4-methoxyphenyl)-methyl-pentyl-…

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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)	4.32	13.47	-12.51	0	8	0	74	397.479	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 105362
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 = 105362 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=105362&filter.purchasability=annotated

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