ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

27775738

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hexyl-2-[(1S)-1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-quinazolin-4-one 3-hexyl-2-[(1S)-1-(3-isopropyl-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)	5.51	11.23	-9.27	0	6	0	74	400.548	9	↓ MOL2 SDF SMILES Flexibase

27775743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hexyl-2-[(1R)-1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-quinazolin-4-one 3-hexyl-2-[(1R)-1-(3-isopropyl-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)	5.51	11.22	-9.32	0	6	0	74	400.548	9	↓ MOL2 SDF SMILES Flexibase

27775945

Analogs

26319388
26319391

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-2-[(1S)-1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-quinazolin-4-one 3-butyl-2-[(1S)-1-(3-isopropyl-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)	4.50	9.68	-9.36	0	6	0	74	372.494	7	↓ MOL2 SDF SMILES Flexibase

27775950

Analogs

26319388
26319391

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-2-[(1R)-1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-quinazolin-4-one 3-butyl-2-[(1R)-1-(3-isopropyl-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)	4.50	9.67	-9.39	0	6	0	74	372.494	7	↓ MOL2 SDF SMILES Flexibase

27775973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-propyl-quinazolin-4-one 2-[(1R)-1-(3-butyl-1,2,4-oxadiaz…

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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	9.98	-9.3	0	6	0	74	372.494	8	↓ MOL2 SDF SMILES Flexibase

27775978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-propyl-quinazolin-4-one 2-[(1S)-1-(3-butyl-1,2,4-oxadiaz…

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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	9.98	-9.31	0	6	0	74	372.494	8	↓ MOL2 SDF SMILES Flexibase

27776591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-[(1R)-1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-quinazolin-4-one 3-allyl-2-[(1R)-1-(3-isopropyl-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)	3.71	8.46	-10.03	0	6	0	74	356.451	6	↓ MOL2 SDF SMILES Flexibase

27776597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-[(1S)-1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-quinazolin-4-one 3-allyl-2-[(1S)-1-(3-isopropyl-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)	3.71	8.46	-10.04	0	6	0	74	356.451	6	↓ MOL2 SDF SMILES Flexibase

27776601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-quinazolin-4-one 3-allyl-2-[(1R)-1-(3-propyl-1,2,…

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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)	3.73	9	-9.18	0	6	0	74	356.451	7	↓ MOL2 SDF SMILES Flexibase

27776605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-[(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-quinazolin-4-one 3-allyl-2-[(1S)-1-(3-propyl-1,2,…

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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)	3.73	9	-9.23	0	6	0	74	356.451	7	↓ MOL2 SDF SMILES Flexibase

22750916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-3-ethyl-2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one 6-bromo-3-ethyl-2-[(3-isopropyl-…

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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)	3.86	7.79	-9.61	0	6	0	74	409.309	5	↓ MOL2 SDF SMILES Flexibase

22750980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-3-isobutyl-2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one 6-bromo-3-isobutyl-2-[(3-isoprop…

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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)	4.61	8.65	-9.31	0	6	0	74	437.363	6	↓ MOL2 SDF SMILES Flexibase

22750984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-isobutyl-quinazolin-4-one 6-bromo-2-[(3-ethyl-1,2,4-oxadia…

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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)	4.13	8.64	-9.19	0	6	0	74	423.336	6	↓ MOL2 SDF SMILES Flexibase

22751237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.53	7.96	-12.41	0	8	0	100	388.449	8	↓ MOL2 SDF SMILES Flexibase

22751240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.04	7.5	-12.56	0	8	0	100	374.422	8	↓ MOL2 SDF SMILES Flexibase

22751244

Analogs

25450682
25455663

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.57	7.53	-14.04	0	8	0	100	374.422	7	↓ MOL2 SDF SMILES Flexibase

22751248

Analogs

25455663

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.08	7.07	-14.18	0	8	0	100	360.395	7	↓ MOL2 SDF SMILES Flexibase

22758176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-7-chloro-quinazolin-4-one 3-allyl-2-[(3-butyl-1,2,4-oxadia…

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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)	4.58	9.36	-8.18	0	6	0	74	390.896	8	↓ MOL2 SDF SMILES Flexibase

22758190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one 2-[(3-butyl-1,2,4-oxadiazol-5-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)	3.92	8.02	-8.16	0	7	0	83	408.911	9	↓ MOL2 SDF SMILES Flexibase

22762212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-isobutyl-quinazolin-4-one 6-bromo-2-[(3-butyl-1,2,4-oxadia…

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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)	5.19	10.18	-8.89	0	6	0	74	451.39	8	↓ MOL2 SDF SMILES Flexibase

23905974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-7-chloro-quinazolin-4-one 3-allyl-2-[(1R)-1-(3-tert-butyl-…

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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)	5.03	9.74	-7.37	0	6	0	74	404.923	6	↓ MOL2 SDF SMILES Flexibase

23905977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-7-chloro-quinazolin-4-one 3-allyl-2-[(1S)-1-(3-tert-butyl-…

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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)	5.03	9.74	-7.33	0	6	0	74	404.923	6	↓ MOL2 SDF SMILES Flexibase

23905988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-7-chloro-3-(2-methoxyethyl)quinazolin-4- 2-[(1S)-1-(3-tert-butyl-1,2,4-ox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	8.69	-9.75	0	7	0	83	422.938	7	↓ MOL2 SDF SMILES Flexibase

23905991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-7-chloro-3-(2-methoxyethyl)quinazolin-4- 2-[(1R)-1-(3-tert-butyl-1,2,4-ox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	8.65	-9.74	0	7	0	83	422.938	7	↓ MOL2 SDF SMILES Flexibase

23944807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-isobutyl-quinazolin-4-one 2-[(3-tert-butyl-1,2,4-oxadiazol…

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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)	5.15	9.53	-9.08	0	6	0	74	406.939	6	↓ MOL2 SDF SMILES Flexibase

23944815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-6-chloro-3-isobutyl-quinazolin-4-one 2-[(1S)-1-(3-tert-butyl-1,2,4-ox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.51	10.22	-8.88	0	6	0	74	420.966	6	↓ MOL2 SDF SMILES Flexibase

23944819

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-6-chloro-3-isobutyl-quinazolin-4-one 2-[(1R)-1-(3-tert-butyl-1,2,4-ox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.51	10.23	-8.85	0	6	0	74	420.966	6	↓ MOL2 SDF SMILES Flexibase

23944874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-7-chloro-3-propyl-quinazolin-4-one 2-[(3-tert-butyl-1,2,4-oxadiazol…

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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)	4.90	9	-8.08	0	6	0	74	392.912	6	↓ MOL2 SDF SMILES Flexibase

24988674

Analogs

12918277

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-6-chloro-2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one 3-allyl-6-chloro-2-[(3-isopropyl…

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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)	4.00	8.27	-9.43	0	6	0	74	376.869	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11614
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 = 11614 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11614&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "11614"        

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