ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52837843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine 4-methyl-6-(1,3,5-trimethylpyraz…

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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)	0.75	4.97	-9.53	2	5	0	70	217.276	1	↓ MOL2 SDF SMILES Flexibase

52837846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)-6-methyl-pyrimidin-2-amine 4-(1-ethyl-3,5-dimethyl-pyrazol-…

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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)	1.12	5.99	-9.25	2	5	0	70	231.303	2	↓ MOL2 SDF SMILES Flexibase

52837848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1-ethylpyrazol-4-yl)-6-methyl-pyrimidin-2-amine 4-(1-ethylpyrazol-4-yl)-6-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)	0.68	4.78	-9.06	2	5	0	70	203.249	2	↓ MOL2 SDF SMILES Flexibase

52514015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylsulfanyl)-4-(1H-pyrazol-4-yl)pyrimidine 2-(methylsulfanyl)-4-(1H-pyrazol…

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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)	1.47	3.07	-8.86	1	4	0	54	192.247	2	↓ MOL2 SDF SMILES Flexibase

15937066

Analogs

15937202
2538402
2538501

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(1,3-dimethylp…

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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)	-0.24	4.55	-46.69	3	7	0	111	361.349	6	↓ MOL2 SDF SMILES Flexibase

15937070

Analogs

15937207
2538405
2538504

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1,5-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(1,5-dimethylp…

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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)	-0.24	4.5	-46.24	3	7	0	111	361.349	6	↓ MOL2 SDF SMILES Flexibase

15937075

Analogs

15937216
2538408
2538510

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1-ethyl-3-methyl-pyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-propano (2R)-2-amino-3-[4-(1-ethyl-3-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)	0.14	5.42	-46.42	3	7	0	111	375.376	7	↓ MOL2 SDF SMILES Flexibase

15937121

Analogs

2538441

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(1-methylpyraz…

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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	2.54	-44.66	3	7	0	111	279.325	5	↓ MOL2 SDF SMILES Flexibase

15937124

Analogs

2538444

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(1,3-dimethylp…

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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	3.46	-46.12	3	7	0	111	293.352	5	↓ MOL2 SDF SMILES Flexibase

15937127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1,5-dimethylpyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(1,5-dimethylp…

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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	3.39	-44.76	3	7	0	111	293.352	5	↓ MOL2 SDF SMILES Flexibase

15937131

Analogs

2538450

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(1,3,5-trimeth…

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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)	-1.37	3.59	-44.37	3	7	0	111	307.379	5	↓ MOL2 SDF SMILES Flexibase

15937134

Analogs

2538453

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1-ethylpyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(1-ethylpyrazo…

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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)	-1.43	3.39	-44.23	3	7	0	111	293.352	6	↓ MOL2 SDF SMILES Flexibase

15937138

Analogs

2538456

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1-ethyl-3-methyl-pyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(1-ethyl-3-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)	-1.21	4.34	-45.9	3	7	0	111	307.379	6	↓ MOL2 SDF SMILES Flexibase

15937142

Analogs

2538459

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1-ethyl-5-methyl-pyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(1-ethyl-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)	-1.21	4.3	-44.55	3	7	0	111	307.379	6	↓ MOL2 SDF SMILES Flexibase

15937146

Analogs

2538462

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(1-ethyl-3,5-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)	-0.99	4.43	-43.93	3	7	0	111	321.406	6	↓ MOL2 SDF SMILES Flexibase

15937168

Analogs

15937198
2538477
2538498

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(1-methylpyraz…

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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)	-0.46	3.52	-45.86	3	7	0	111	347.322	6	↓ MOL2 SDF SMILES Flexibase

15937172

Analogs

15937211
2538480
2538507

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(1-ethylpyrazo…

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Activity (Go SEA)

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)	-0.08	4.42	-45.74	3	7	0	111	361.349	7	↓ MOL2 SDF SMILES Flexibase

15937176

Analogs

15937221
2538483
2538513

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(1-ethyl-5-methyl-pyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-propano (2R)-2-amino-3-[4-(1-ethyl-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)	0.14	5.36	-45.8	3	7	0	111	375.376	7	↓ MOL2 SDF SMILES Flexibase

15937198

Analogs

15937168
2538498
2538477

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(difluoromethyl)-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(difluoromethy…

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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)	-0.81	3.4	-44.57	3	7	0	111	329.332	6	↓ MOL2 SDF SMILES Flexibase

15937202

Analogs

15937066

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(difluoromethy…

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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)	-0.59	4.34	-47.92	3	7	0	111	343.359	6	↓ MOL2 SDF SMILES Flexibase

15937207

Analogs

15937070
2538504
2538405

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(difluoromethy…

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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)	-0.59	4.27	-47.05	3	7	0	111	343.359	6	↓ MOL2 SDF SMILES Flexibase

15937211

Analogs

15937172
2538507
2538480

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(difluoromethy…

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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)	-0.44	4.27	-44.32	3	7	0	111	343.359	7	↓ MOL2 SDF SMILES Flexibase

15937216

Analogs

15937075

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(difluoromethyl)-6-(1-ethyl-3-methyl-pyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoi (2R)-2-amino-3-[4-(difluoromethy…

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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)	-0.21	5.24	-47.82	3	7	0	111	357.386	7	↓ MOL2 SDF SMILES Flexibase

15937221

Analogs

15937176
2538513
2538483

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[4-(difluoromethyl)-6-(1-ethyl-5-methyl-pyrazol-4-yl)pyrimidin-2-yl]sulfanyl-propanoi (2R)-2-amino-3-[4-(difluoromethy…

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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)	-0.21	5.18	-46.87	3	7	0	111	357.386	7	↓ MOL2 SDF SMILES Flexibase

66054595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-(METHYLTHIO)PYRIMIDIN-4-YL)-1H-PYRAZOL-5-AMINE 4-(2-(METHYLTHIO)PYRIMIDIN-4-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)	1.08	2.43	-12.17	3	5	0	80	207.262	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	2.6	-39.43	4	5	1	82	208.27	2	↓ MOL2 SDF SMILES Flexibase

66054601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(PYRIMIDIN-4-YL)-1H-PYRAZOL-5-AMINE 4-(PYRIMIDIN-4-YL)-1H-PYRAZOL-5-…

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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)	-0.40	2.02	-7.65	3	5	0	80	161.168	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.40	2.18	-38.27	4	5	1	82	162.176	1	↓ MOL2 SDF SMILES Flexibase

38580157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-(1-methylpyrazol-4-yl)pyrimidine 2-chloro-4-(1-methylpyrazol-4-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)	1.06	3.71	-9.2	0	4	0	44	194.625	1	↓ MOL2 SDF SMILES Flexibase

38580386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine 4-chloro-6-(1-methylpyrazol-4-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)	1.08	4.34	-7.49	0	4	0	44	194.625	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26813
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 = 26813 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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">
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