ZINC 12

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ZINC Item

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69975259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-amine 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1…

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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)	0.21	1.55	-7.82	2	4	0	61	191.234	1	↓ MOL2 SDF SMILES Flexibase

69975261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-amine 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1…

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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)	0.21	1.81	-6.29	2	4	0	61	191.234	1	↓ MOL2 SDF SMILES Flexibase

69975326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-6-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine 4-chloro-6-methyl-2-[(1R,4S,5S)-…

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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)	1.82	4.69	-6.95	0	3	0	35	224.691	1	↓ MOL2 SDF SMILES Flexibase

69975330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-6-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine 4-chloro-6-methyl-2-[(1R,4S,5R)-…

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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)	1.82	4.92	-5.1	0	3	0	35	224.691	1	↓ MOL2 SDF SMILES Flexibase

69975336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-6-ethyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine 4-chloro-6-ethyl-2-[(1R,4S,5S)-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)	2.39	5.42	-6.56	0	3	0	35	238.718	2	↓ MOL2 SDF SMILES Flexibase

69975338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-6-ethyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine 4-chloro-6-ethyl-2-[(1R,4S,5R)-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)	2.39	5.66	-4.63	0	3	0	35	238.718	2	↓ MOL2 SDF SMILES Flexibase

69975341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine 4-chloro-2-[(1R,4S,5S)-7-oxabicy…

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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	4.07	-7.1	0	3	0	35	210.664	1	↓ MOL2 SDF SMILES Flexibase

69975344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine 4-chloro-2-[(1R,4S,5R)-7-oxabicy…

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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	4.33	-5.54	0	3	0	35	210.664	1	↓ MOL2 SDF SMILES Flexibase

69975349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-5,6-dimethyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine 4-chloro-5,6-dimethyl-2-[(1R,4S,…

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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)	2.20	5.15	-7.52	0	3	0	35	238.718	1	↓ MOL2 SDF SMILES Flexibase

69975351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-5,6-dimethyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine 4-chloro-5,6-dimethyl-2-[(1R,4S,…

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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)	2.20	5.39	-4.95	0	3	0	35	238.718	1	↓ MOL2 SDF SMILES Flexibase

69975355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dichloro-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine 4,6-dichloro-2-[(1R,4S,5S)-7-oxa…

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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)	2.40	4.49	-4.8	0	3	0	35	245.109	1	↓ MOL2 SDF SMILES Flexibase

69975359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dichloro-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine 4,6-dichloro-2-[(1R,4S,5R)-7-oxa…

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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)	2.40	4.73	-3.01	0	3	0	35	245.109	1	↓ MOL2 SDF SMILES Flexibase

69975363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dichloro-5-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine 4,6-dichloro-5-methyl-2-[(1R,4S,…

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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)	2.78	4.99	-5.11	0	3	0	35	259.136	1	↓ MOL2 SDF SMILES Flexibase

69975369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dichloro-5-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine 4,6-dichloro-5-methyl-2-[(1R,4S,…

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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)	2.78	5.24	-3.24	0	3	0	35	259.136	1	↓ MOL2 SDF SMILES Flexibase

69975953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine 6-ethyl-2-[(1R,4S,5S)-7-oxabicyc…

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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)	1.20	3.82	-7.41	2	4	0	61	219.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.19	-25.33	3	4	1	62	220.296	2	↓ MOL2 SDF SMILES Flexibase

69975955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine 6-ethyl-2-[(1R,4S,5R)-7-oxabicyc…

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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)	1.20	4.08	-5.74	2	4	0	61	219.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.31	-27.6	3	4	1	62	220.296	2	↓ MOL2 SDF SMILES Flexibase

69975960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1…

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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)	0.19	2.42	-7.67	2	4	0	61	191.234	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	2.91	-28.79	3	4	1	62	192.242	1	↓ MOL2 SDF SMILES Flexibase

69975965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1…

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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)	0.19	2.68	-5.95	2	4	0	61	191.234	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	3.04	-32.12	3	4	1	62	192.242	1	↓ MOL2 SDF SMILES Flexibase

69975973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-dimethyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine 5,6-dimethyl-2-[(1R,4S,5S)-7-oxa…

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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)	1.00	3.67	-8.2	2	4	0	61	219.288	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.1	-24.87	3	4	1	62	220.296	1	↓ MOL2 SDF SMILES Flexibase

69975980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-dimethyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine 5,6-dimethyl-2-[(1R,4S,5R)-7-oxa…

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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)	1.00	3.93	-6.41	2	4	0	61	219.288	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.23	-27.33	3	4	1	62	220.296	1	↓ MOL2 SDF SMILES Flexibase

69975984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,6-dimethyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine N,6-dimethyl-2-[(1R,4S,5S)-7-oxa…

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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)	1.00	3.94	-7.96	1	4	0	47	219.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.38	-24.95	2	4	1	48	220.296	2	↓ MOL2 SDF SMILES Flexibase

69975985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,6-dimethyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine N,6-dimethyl-2-[(1R,4S,5R)-7-oxa…

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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)	1.00	4.18	-6.04	1	4	0	47	219.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.49	-27.58	2	4	1	48	220.296	2	↓ MOL2 SDF SMILES Flexibase

69975989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine N-methyl-2-[(1R,4S,5S)-7-oxabicy…

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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)	0.56	3.33	-7.72	1	4	0	47	205.261	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	3.82	-27.88	2	4	1	48	206.269	2	↓ MOL2 SDF SMILES Flexibase

69975993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine N-methyl-2-[(1R,4S,5R)-7-oxabicy…

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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)	0.56	3.59	-5.84	1	4	0	47	205.261	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	3.95	-31.11	2	4	1	48	206.269	2	↓ MOL2 SDF SMILES Flexibase

69975997

Analogs

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Popular Name: N-ethyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine N-ethyl-2-[(1R,4S,5S)-7-oxabicyc…

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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)	0.94	4.15	-7.2	1	4	0	47	219.288	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	4.64	-27.64	2	4	1	48	220.296	3	↓ MOL2 SDF SMILES Flexibase

69976003

Analogs

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Popular Name: N-ethyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine N-ethyl-2-[(1R,4S,5R)-7-oxabicyc…

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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)	0.94	4.4	-5.28	1	4	0	47	219.288	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	4.77	-31.01	2	4	1	48	220.296	3	↓ MOL2 SDF SMILES Flexibase

69976025

Analogs

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Popular Name: [5-ethyl-6-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [5-ethyl-6-methyl-2-[(1R,4S,5S)-…

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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)	1.23	4.26	-8.67	3	5	0	73	248.33	3	↓ MOL2 SDF SMILES Flexibase

69976026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-ethyl-6-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [5-ethyl-6-methyl-2-[(1R,4S,5R)-…

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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)	1.23	4.5	-6.82	3	5	0	73	248.33	3	↓ MOL2 SDF SMILES Flexibase

69976031

Analogs

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Popular Name: [2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-6-propyl-pyrimidin-4-yl]hydrazine [2-[(1R,4S,5S)-7-oxabicyclo[2.2.…

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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)	1.46	4.48	-7.76	3	5	0	73	248.33	4	↓ MOL2 SDF SMILES Flexibase

69976035

Analogs

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Popular Name: [2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-6-propyl-pyrimidin-4-yl]hydrazine [2-[(1R,4S,5R)-7-oxabicyclo[2.2.…

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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)	1.46	4.74	-6.23	3	5	0	73	248.33	4	↓ MOL2 SDF SMILES Flexibase

69976037

Analogs

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Popular Name: [6-ethyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [6-ethyl-2-[(1R,4S,5S)-7-oxabicy…

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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)	0.96	3.7	-8.31	3	5	0	73	234.303	3	↓ MOL2 SDF SMILES Flexibase

69976041

Analogs

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Popular Name: [6-ethyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [6-ethyl-2-[(1R,4S,5R)-7-oxabicy…

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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)	0.96	3.96	-6.44	3	5	0	73	234.303	3	↓ MOL2 SDF SMILES Flexibase

69976044

Analogs

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Popular Name: [6-isopropyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [6-isopropyl-2-[(1R,4S,5S)-7-oxa…

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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)	1.44	4.13	-8.24	3	5	0	73	248.33	3	↓ MOL2 SDF SMILES Flexibase

69976048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-isopropyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [6-isopropyl-2-[(1R,4S,5R)-7-oxa…

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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)	1.44	4.38	-6.36	3	5	0	73	248.33	3	↓ MOL2 SDF SMILES Flexibase

69976049

Analogs

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Popular Name: [2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [2-[(1R,4S,5S)-7-oxabicyclo[2.2.…

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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)	-0.05	2.21	-7.7	3	5	0	73	206.249	2	↓ MOL2 SDF SMILES Flexibase

69976053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [2-[(1R,4S,5R)-7-oxabicyclo[2.2.…

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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)	-0.05	2.47	-5.96	3	5	0	73	206.249	2	↓ MOL2 SDF SMILES Flexibase

69976057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5,6-dimethyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [5,6-dimethyl-2-[(1R,4S,5S)-7-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)	0.76	3.49	-8.78	3	5	0	73	234.303	2	↓ MOL2 SDF SMILES Flexibase

69976059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5,6-dimethyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [5,6-dimethyl-2-[(1R,4S,5R)-7-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)	0.76	3.74	-7.25	3	5	0	73	234.303	2	↓ MOL2 SDF SMILES Flexibase

69976063

Analogs

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Popular Name: [6-(methoxymethyl)-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [6-(methoxymethyl)-2-[(1R,4S,5S)…

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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)	0.36	2.11	-7.95	3	6	0	82	250.302	4	↓ MOL2 SDF SMILES Flexibase

69976066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-(methoxymethyl)-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [6-(methoxymethyl)-2-[(1R,4S,5R)…

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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)	0.36	2.36	-6.54	3	6	0	82	250.302	4	↓ MOL2 SDF SMILES Flexibase

69976075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-ethyl-5-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [6-ethyl-5-methyl-2-[(1R,4S,5S)-…

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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	4.23	-8.49	3	5	0	73	248.33	3	↓ MOL2 SDF SMILES Flexibase

69976078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-ethyl-5-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]hydrazine [6-ethyl-5-methyl-2-[(1R,4S,5R)-…

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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	4.48	-6.96	3	5	0	73	248.33	3	↓ MOL2 SDF SMILES Flexibase

69976184

Analogs

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Popular Name: 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine-4-carbaldehyde 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1…

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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)	0.61	3.31	-7.53	0	4	0	52	204.229	2	↓ MOL2 SDF SMILES Flexibase

69976188

Analogs

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Popular Name: 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine-4-carbaldehyde 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1…

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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)	0.61	3.55	-6.31	0	4	0	52	204.229	2	↓ MOL2 SDF SMILES Flexibase

69976191

Analogs

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Popular Name: 6-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine-4-carbaldehyde 6-methyl-2-[(1R,4S,5S)-7-oxabicy…

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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)	1.05	3.97	-14.84	0	4	0	52	218.256	2	↓ MOL2 SDF SMILES Flexibase

69976198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine-4-carbaldehyde 6-methyl-2-[(1R,4S,5R)-7-oxabicy…

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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)	1.05	4.2	-12.78	0	4	0	52	218.256	2	↓ MOL2 SDF SMILES Flexibase

69976200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine-5-carbaldehyde 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1…

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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)	0.19	3.4	-9.71	0	4	0	52	204.229	2	↓ MOL2 SDF SMILES Flexibase

69976203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidine-5-carbaldehyde 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1…

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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)	0.19	3.66	-9.31	0	4	0	52	204.229	2	↓ MOL2 SDF SMILES Flexibase

69976207

Analogs

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Popular Name: [2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]methanamine [2-[(1R,4S,5S)-7-oxabicyclo[2.2.…

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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)	0.00	1.62	-49.41	3	4	1	63	206.269	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.00	1.22	-6.91	2	4	0	61	205.261	2	↓ MOL2 SDF SMILES Flexibase

69976213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]methanamine [2-[(1R,4S,5R)-7-oxabicyclo[2.2.…

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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)	0.00	1.88	-48.39	3	4	1	63	206.269	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.00	1.48	-5.24	2	4	0	61	205.261	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 509070 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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