ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

9284380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 10-[2-(2,5-dimethylphenyl)-2-oxo-ethyl]sulfanyl-3,5-dimethyl-8-tert-butyl-3,5,7,9-tetrazabicyclo[4.4 10-[2-(2,5-dimethylphenyl)-2-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)	3.66	1.54	-10.57	0	7	0	86	426.542	5	↓ MOL2 SDF SMILES Flexibase

18960319

Analogs

7346951
7346964

Draw Identity 99% 90% 80% 70%

Popular Name: 7-tert-butyl-5-butylsulfanyl-1,3-dimethyl-pyrimido[5,6-e]pyrimidine-2,4-dione 7-tert-butyl-5-butylsulfanyl-1,3…

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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)	3.13	9.48	-5.95	0	6	0	70	336.461	5	↓ MOL2 SDF SMILES Flexibase

18960330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-ethyl-N-[(3-fluoroph 2-(7-tert-butyl-1,3-dimethyl-2,4…

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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	12.44	-12.16	0	8	0	90	473.574	7	↓ MOL2 SDF SMILES Flexibase

18960334

Analogs

11456364

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-[(4-ethylphenyl)meth 2-(7-tert-butyl-1,3-dimethyl-2,4…

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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)	3.35	12.9	-13.76	0	8	0	90	469.611	7	↓ MOL2 SDF SMILES Flexibase

18960336

Analogs

23648241
23648243
11456568
11456578

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-cyclohexyl-N-isoprop 2-(7-tert-butyl-1,3-dimethyl-2,4…

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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)	3.62	12.32	-11.44	0	8	0	90	461.632	6	↓ MOL2 SDF SMILES Flexibase

18960343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-(2-methoxye N-benzyl-2-(7-tert-butyl-1,3-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)	2.42	11.56	-14.11	0	9	0	99	485.61	9	↓ MOL2 SDF SMILES Flexibase

18960346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanylmethyl]-3-methyl-1-phe 5-[(7-tert-butyl-1,3-dimethyl-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)	3.15	12.59	-10.66	0	9	0	111	475.578	5	↓ MOL2 SDF SMILES Flexibase

18960383

Analogs

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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)	1.67	8.59	-15.6	1	11	0	128	492.602	7	↓ MOL2 SDF SMILES Flexibase

18960401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-[(4R)-4-ethyl-4-meth 2-(7-tert-butyl-1,3-dimethyl-2,4…

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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)	0.95	6.1	-19.55	2	12	0	148	477.547	6	↓ MOL2 SDF SMILES Flexibase

18960403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-[(4S)-4-ethyl-4-meth 2-(7-tert-butyl-1,3-dimethyl-2,4…

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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)	0.95	6.16	-19.33	2	12	0	148	477.547	6	↓ MOL2 SDF SMILES Flexibase

18960409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-[(1R)-1-methylhexyl] 2-(7-tert-butyl-1,3-dimethyl-2,4…

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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)	3.57	10.41	-12.01	1	8	0	99	435.594	9	↓ MOL2 SDF SMILES Flexibase

18960411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-[(1S)-1-methylhexyl] 2-(7-tert-butyl-1,3-dimethyl-2,4…

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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)	3.57	10.43	-12.2	1	8	0	99	435.594	9	↓ MOL2 SDF SMILES Flexibase

18960417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-(3-isopropoxypropyl) 2-(7-tert-butyl-1,3-dimethyl-2,4…

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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)	1.79	7.84	-12.53	1	9	0	108	437.566	9	↓ MOL2 SDF SMILES Flexibase

11805892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dichloro-2-pyridyl)-2-[(3,5-dimethyl-2,4-dioxo-8-tert-butyl-3,5,7,9-tetrazabicyclo[4.4.0]deca N-(3,5-dichloro-2-pyridyl)-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)	3.41	-0.2	-12.56	1	9	0	112	497.408	5	↓ MOL2 SDF SMILES Flexibase

11805894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dichloro-2-pyridyl)-2-[(3,5-dimethyl-2,4-dioxo-8-tert-butyl-3,5,7,9-tetrazabicyclo[4.4.0]deca N-(3,5-dichloro-2-pyridyl)-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)	3.41	-0.2	-12.5	1	9	0	112	497.408	5	↓ MOL2 SDF SMILES Flexibase

11806002

Analogs

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Popular Name: N-[2-(difluoromethylsulfanyl)phenyl]-2-[(2,4-dimethyl-3,5-dioxo-9-tert-butyl-2,4,8,10-tetrazabicyclo N-[2-(difluoromethylsulfanyl)phe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	0.39	-13.25	1	8	0	99	495.577	7	↓ MOL2 SDF SMILES Flexibase

11806011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dimethyl-3,5-dioxo-9-tert-butyl-2,4,8,10-tetrazabicyclo[4.4.0]deca-6,8,10-trien-7-yl)sulfany 2-[(2,4-dimethyl-3,5-dioxo-9-ter…

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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)	2.11	-1.99	-17.84	1	10	0	117	499.593	7	↓ MOL2 SDF SMILES Flexibase

11806036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-2,4-dimethyl-9-tert-butyl-2,4,8,10-tetrazabicy 7-[(6-chloro-4-oxo-3H-quinazolin…

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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)	3.09	-1.47	-12.06	1	9	0	116	472.958	4	↓ MOL2 SDF SMILES Flexibase

11806039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,5-dimethyl-2,4-dioxo-8-tert-butyl-3,5,7,9-tetrazabicyclo[4.4.0]deca-7,9,11-trien-10-yl)sulfany 2-[(3,5-dimethyl-2,4-dioxo-8-ter…

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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)	3.47	-1.58	-18.71	1	9	0	112	484.607	5	↓ MOL2 SDF SMILES Flexibase

11806055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,5-dimethyl-2,4-dioxo-8-tert-butyl-3,5,7,9-tetrazabicyclo[4.4.0]deca-7,9,11-trien-10-yl)sulfany 2-[(3,5-dimethyl-2,4-dioxo-8-ter…

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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	0.09	-18.58	1	10	0	125	418.479	5	↓ MOL2 SDF SMILES Flexibase

11806104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,5-dimethyl-2,4-dioxo-8-tert-butyl-3,5,7,9-tetrazabicyclo[4.4.0]deca-7,9,11-trien-10-yl)sulfany 2-[(3,5-dimethyl-2,4-dioxo-8-ter…

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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	-1.45	-17.72	1	9	0	112	448.574	5	↓ MOL2 SDF SMILES Flexibase

11806121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dimethyl-7-(2-oxoazepan-3-yl)sulfanyl-9-tert-butyl-2,4,8,10-tetrazabicyclo[4.4.0]deca-6,8,10-tri 2,4-dimethyl-7-(2-oxoazepan-3-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)	1.69	-1.71	-13.1	1	8	0	99	391.497	3	↓ MOL2 SDF SMILES Flexibase

11806123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dimethyl-7-(2-oxoazepan-3-yl)sulfanyl-9-tert-butyl-2,4,8,10-tetrazabicyclo[4.4.0]deca-6,8,10-tri 2,4-dimethyl-7-(2-oxoazepan-3-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)	1.69	-1.74	-13.07	1	8	0	99	391.497	3	↓ MOL2 SDF SMILES Flexibase

22357542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[2-(4-benzylpiperazin-1-yl)-2-oxo-ethyl]sulfanyl-1-isobutyl-3,7-dimethyl-pyrimido[5,4-e]pyrimidine 5-[2-(4-benzylpiperazin-1-yl)-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)	1.73	10.83	-14.3	0	9	0	93	496.637	7	↓ MOL2 SDF SMILES Flexibase

12400328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isobutyl-4,9-dimethyl-7-(2-pyridylmethylsulfanyl)-2,4,8,10-tetrazabicyclo[4.4.0]deca-6,8,10-triene 2-isobutyl-4,9-dimethyl-7-(2-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)	1.51	-0.29	-10.05	0	7	0	83	371.466	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	9.68	-36.61	1	7	1	84	372.474	5	↓ MOL2 SDF SMILES Flexibase

22699336

Analogs

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Popular Name: 7-tert-butyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,3-dimethyl-pyrimido[5,6-e]pyrimidine-2,4-dio 7-tert-butyl-5-[(1R)-1-(4-fluoro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	11.85	-7.28	0	6	0	70	402.495	4	↓ MOL2 SDF SMILES Flexibase

22699337

Analogs

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Popular Name: 7-tert-butyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,3-dimethyl-pyrimido[5,6-e]pyrimidine-2,4-dio 7-tert-butyl-5-[(1S)-1-(4-fluoro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	11.85	-7.27	0	6	0	70	402.495	4	↓ MOL2 SDF SMILES Flexibase

22699338

Analogs

25149789
25150081

Draw Identity 99% 90% 80% 70%

Popular Name: 7-tert-butyl-1,3-dimethyl-5-[(2-phenylthiazol-4-yl)methylsulfanyl]pyrimido[5,4-e]pyrimidine-2,4-dion 7-tert-butyl-1,3-dimethyl-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)	4.37	11.81	-10.28	0	7	0	83	453.593	5	↓ MOL2 SDF SMILES Flexibase

22699339

Analogs

7346970
7347002

Draw Identity 99% 90% 80% 70%

Popular Name: 7-tert-butyl-1,3-dimethyl-5-(p-tolylmethylsulfanyl)pyrimido[5,6-e]pyrimidine-2,4-dione 7-tert-butyl-1,3-dimethyl-5-(p-t…

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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	11.64	-7.17	0	6	0	70	384.505	4	↓ MOL2 SDF SMILES Flexibase

22699340

Analogs

7346972

Draw Identity 99% 90% 80% 70%

Popular Name: 7-tert-butyl-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethyl-pyrimido[5,4-e]pyrimidine-2,4-dione 7-tert-butyl-5-[(3-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)	3.42	11.04	-7.87	0	6	0	70	388.468	4	↓ MOL2 SDF SMILES Flexibase

22699341

Analogs

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Popular Name: 7-tert-butyl-5-[(5-chloro-2-thienyl)methylsulfanyl]-1,3-dimethyl-pyrimido[5,4-e]pyrimidine-2,4-dione 7-tert-butyl-5-[(5-chloro-2-thie…

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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)	3.99	10.69	-6.66	0	6	0	70	410.952	4	↓ MOL2 SDF SMILES Flexibase

22699342

Analogs

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Popular Name: 2-[[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanylacetyl]amino]thioph 2-[[2-(7-tert-butyl-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)	1.02	5.26	-15.85	3	10	0	142	462.557	6	↓ MOL2 SDF SMILES Flexibase

22699343

Analogs

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Popular Name: N,N-diallyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-acetamide N,N-diallyl-2-(7-tert-butyl-1,3-…

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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)	2.33	10.63	-12.12	0	8	0	90	417.535	8	↓ MOL2 SDF SMILES Flexibase

22699344

Analogs

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Popular Name: 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-[(1R)-1-cyano-1,2-di 2-(7-tert-butyl-1,3-dimethyl-2,4…

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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)	2.14	8.26	-19.98	1	9	0	123	432.55	6	↓ MOL2 SDF SMILES Flexibase

22699345

Analogs

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Popular Name: 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-[(1S)-1-cyano-1,2-di 2-(7-tert-butyl-1,3-dimethyl-2,4…

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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)	2.14	8.26	-19.97	1	9	0	123	432.55	6	↓ MOL2 SDF SMILES Flexibase

22699346

Analogs

8894103

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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)	1.38	9.22	-16.8	0	11	0	120	478.575	6	↓ MOL2 SDF SMILES Flexibase

22699347

Analogs

5056495
5056496
11457795

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Popular Name: 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N,N-diisopropyl-acetam 2-(7-tert-butyl-1,3-dimethyl-2,4…

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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)	2.39	10.15	-12.32	0	8	0	90	421.567	6	↓ MOL2 SDF SMILES Flexibase

22699348

Analogs

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Popular Name: (2R)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-(2,3-dihydro-1, (2R)-2-(7-tert-butyl-1,3-dimethy…

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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)	2.36	9.25	-19.98	1	10	0	117	485.566	5	↓ MOL2 SDF SMILES Flexibase

22699349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-(2,3-dihydro-1, (2S)-2-(7-tert-butyl-1,3-dimethy…

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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)	2.36	9.24	-17.08	1	10	0	117	485.566	5	↓ MOL2 SDF SMILES Flexibase

22699350

Analogs

23648165
23648167
11457398
11457408

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Popular Name: (2R)-N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-methyl (2R)-N-benzyl-2-(7-tert-butyl-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)	2.80	12.27	-14.12	0	8	0	90	455.584	6	↓ MOL2 SDF SMILES Flexibase

22699351

Analogs

23648165
23648167
11457398
11457408

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-benzyl-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-methyl (2S)-N-benzyl-2-(7-tert-butyl-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)	2.80	12.22	-14.51	0	8	0	90	455.584	6	↓ MOL2 SDF SMILES Flexibase

22699352

Analogs

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Popular Name: 7-tert-butyl-1,3-dimethyl-5-[(1R)-1-methyl-2-[(2R)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-pyrimi 7-tert-butyl-1,3-dimethyl-5-[(1R…

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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)	3.42	12.53	-12.35	0	8	0	90	467.595	4	↓ MOL2 SDF SMILES Flexibase

22699353

Analogs

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Popular Name: 7-tert-butyl-1,3-dimethyl-5-[(1R)-1-methyl-2-[(2S)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-pyrimi 7-tert-butyl-1,3-dimethyl-5-[(1R…

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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)	3.42	12.74	-15.5	0	8	0	90	467.595	4	↓ MOL2 SDF SMILES Flexibase

22699354

Analogs

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Popular Name: 7-tert-butyl-1,3-dimethyl-5-[(1S)-1-methyl-2-[(2R)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-pyrimi 7-tert-butyl-1,3-dimethyl-5-[(1S…

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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)	3.42	12.56	-12.36	0	8	0	90	467.595	4	↓ MOL2 SDF SMILES Flexibase

22699355

Analogs

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Popular Name: 7-tert-butyl-1,3-dimethyl-5-[(1S)-1-methyl-2-[(2S)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-pyrimi 7-tert-butyl-1,3-dimethyl-5-[(1S…

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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)	3.42	12.54	-12.45	0	8	0	90	467.595	4	↓ MOL2 SDF SMILES Flexibase

22699356

Analogs

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Popular Name: 7-tert-butyl-5-[(7-hydroxy-2-oxo-chromen-4-yl)methylsulfanyl]-1,3-dimethyl-pyrimido[5,4-e]pyrimidine 7-tert-butyl-5-[(7-hydroxy-2-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)	2.79	9.51	-16.07	1	9	0	120	454.508	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	10.3	-45.88	0	9	-1	123	453.5	4	↓ MOL2 SDF SMILES Flexibase

22699357

Analogs

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Popular Name: (2R)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-methyl-N-phenyl (2R)-2-(7-tert-butyl-1,3-dimethy…

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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)	3.10	11.68	-13.76	0	8	0	90	441.557	5	↓ MOL2 SDF SMILES Flexibase

22699358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(7-tert-butyl-1,3-dimethyl-2,4-dioxo-pyrimido[5,6-e]pyrimidin-5-yl)sulfanyl-N-methyl-N-phenyl (2S)-2-(7-tert-butyl-1,3-dimethy…

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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)	3.10	11.72	-14.11	0	8	0	90	441.557	5	↓ MOL2 SDF SMILES Flexibase

22699359

Analogs

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Popular Name: 7-tert-butyl-5-[2-(2,4-dimethoxyphenyl)-2-oxo-ethyl]sulfanyl-1,3-dimethyl-pyrimido[5,4-e]pyrimidine- 7-tert-butyl-5-[2-(2,4-dimethoxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	10.72	-15.93	0	9	0	105	458.54	7	↓ MOL2 SDF SMILES Flexibase

22699360

Analogs

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Popular Name: 7-tert-butyl-5-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethyl]sulfanyl-1,3-dimethyl-pyr 7-tert-butyl-5-[(1R)-2-(3,4-dihy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	12.53	-14.43	0	8	0	90	467.595	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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