ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35895155

Analogs

35895157
13540735
13540737
13540739

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4aS,8aR)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxo-ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxali (3R,4aS,8aR)-3-[2-(4-benzhydrylp…

Find On: PubMed — Wikipedia — Google

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)	4.35	9.52	-36.96	3	6	1	69	447.603	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.35	8.48	-8	2	6	0	65	446.595	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.35	11.34	-93.97	4	6	2	70	448.611	5	↓ MOL2 SDF SMILES Flexibase

35895157

Analogs

35895155

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aS,8aR)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxo-ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxali (3S,4aS,8aR)-3-[2-(4-benzhydrylp…

Find On: PubMed — Wikipedia — Google

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)	4.35	9.44	-41.45	3	6	1	69	447.603	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.35	8.32	-10.22	2	6	0	65	446.595	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.35	11.01	-98.1	4	6	2	70	448.611	5	↓ MOL2 SDF SMILES Flexibase

22710402

Analogs

9926940
9926941
9926942
9926943

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

Find On: PubMed — Wikipedia — Google

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)	3.83	6.47	-19.95	3	11	0	143	474.514	8	↓ MOL2 SDF SMILES Flexibase

22710407

Analogs

9926940
9926941
9926942
9926943

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

Find On: PubMed — Wikipedia — Google

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)	3.83	6.72	-21.84	3	11	0	143	474.514	8	↓ MOL2 SDF SMILES Flexibase

22710412

Analogs

9926940
9926941
9926942
9926943

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

Find On: PubMed — Wikipedia — Google

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)	3.83	6.71	-22.62	3	11	0	143	474.514	8	↓ MOL2 SDF SMILES Flexibase

22710415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

Find On: PubMed — Wikipedia — Google

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)	3.83	6.42	-23.58	3	11	0	143	474.514	8	↓ MOL2 SDF SMILES Flexibase

22717673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,4aS,8aS)-1-[(4-ethylphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N 2-[(2S,4aS,8aS)-1-[(4-ethylpheny…

Find On: PubMed — Wikipedia — Google

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)	5.18	9.33	-19.46	3	7	0	83	480.634	8	↓ MOL2 SDF SMILES Flexibase

22717677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,4aR,8aR)-1-[(4-ethylphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N 2-[(2S,4aR,8aR)-1-[(4-ethylpheny…

Find On: PubMed — Wikipedia — Google

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)	5.18	8.63	-13.72	3	7	0	83	480.634	8	↓ MOL2 SDF SMILES Flexibase

22717681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,4aR,8aS)-1-[(4-ethylphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N 2-[(2S,4aR,8aS)-1-[(4-ethylpheny…

Find On: PubMed — Wikipedia — Google

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)	5.18	9.78	-17.09	3	7	0	83	480.634	8	↓ MOL2 SDF SMILES Flexibase

53943766

Analogs

4124917
4124918
4124919

Draw Identity 99% 90% 80% 70%

Popular Name: methyl (3-oxodecahydroquinoxalin-2-yl)acetate methyl (3-oxodecahydroquinoxalin…

Find On: PubMed — Wikipedia — Google

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)	0.26	1.66	-6.08	2	5	0	67	226.276	3	↓ MOL2 SDF SMILES Flexibase

53943767

Analogs

4124917
4124918
4124919

Draw Identity 99% 90% 80% 70%

Popular Name: methyl (3-oxodecahydroquinoxalin-2-yl)acetate methyl (3-oxodecahydroquinoxalin…

Find On: PubMed — Wikipedia — Google

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)	0.26	1.32	-8.01	2	5	0	67	226.276	3	↓ MOL2 SDF SMILES Flexibase

53943769

Analogs

4124917
4124918
4124919

Draw Identity 99% 90% 80% 70%

Popular Name: methyl (3-oxodecahydroquinoxalin-2-yl)acetate methyl (3-oxodecahydroquinoxalin…

Find On: PubMed — Wikipedia — Google

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)	0.26	1.21	-5.91	2	5	0	67	226.276	3	↓ MOL2 SDF SMILES Flexibase

22749557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,4aS,8aR)-3-oxo-1-(phenylcarbamothioyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3,5-dic 2-[(2S,4aS,8aR)-3-oxo-1-(phenylc…

Find On: PubMed — Wikipedia — Google

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)	5.52	10.58	-17.57	3	6	0	73	491.444	6	↓ MOL2 SDF SMILES Flexibase

54430641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4aS,8aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-q (3R,4aS,8aR)-3-[2-[4-(furan-2-ca…

Find On: PubMed — Wikipedia — Google

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)	1.47	3.24	-12.18	2	8	0	95	374.441	3	↓ MOL2 SDF SMILES Flexibase

54430642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aS,8aR)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-q (3S,4aS,8aR)-3-[2-[4-(furan-2-ca…

Find On: PubMed — Wikipedia — Google

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)	1.47	2.83	-14.32	2	8	0	95	374.441	3	↓ MOL2 SDF SMILES Flexibase

54430643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4aS,8aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-q (3R,4aS,8aS)-3-[2-[4-(furan-2-ca…

Find On: PubMed — Wikipedia — Google

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)	1.47	2.79	-12.08	2	8	0	95	374.441	3	↓ MOL2 SDF SMILES Flexibase

54430644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aS,8aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-q (3S,4aS,8aS)-3-[2-[4-(furan-2-ca…

Find On: PubMed — Wikipedia — Google

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)	1.47	2.58	-13.6	2	8	0	95	374.441	3	↓ MOL2 SDF SMILES Flexibase

37065737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-nitrophenyl)acetamide 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6…

Find On: PubMed — Wikipedia — Google

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)	2.65	5.09	-40.68	4	8	1	121	333.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	4.05	-10.05	3	8	0	116	332.36	4	↓ MOL2 SDF SMILES Flexibase

37065739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-nitrophenyl)acetamide 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6…

Find On: PubMed — Wikipedia — Google

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)	2.65	4.84	-43.74	4	8	1	121	333.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	3.65	-12.4	3	8	0	116	332.36	4	↓ MOL2 SDF SMILES Flexibase

37065741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,4aR,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro- 2-[(2R,4aR,8aS)-1-(2-methylpropa…

Find On: PubMed — Wikipedia — Google

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)	4.48	7.13	-15.64	2	6	0	79	405.926	4	↓ MOL2 SDF SMILES Flexibase

37065743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro- 2-[(2R,4aS,8aS)-1-(2-methylpropa…

Find On: PubMed — Wikipedia — Google

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)	4.48	7.13	-13.17	2	6	0	79	405.926	4	↓ MOL2 SDF SMILES Flexibase

37065745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,4aR,8aS)-1-(furan-2-carbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4 2-[(2R,4aR,8aS)-1-(furan-2-carbo…

Find On: PubMed — Wikipedia — Google

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)	4.33	7.88	-22.41	2	7	0	92	429.904	4	↓ MOL2 SDF SMILES Flexibase

37065747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,4aR,8aS)-1-(furan-2-carbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4 2-[(2S,4aR,8aS)-1-(furan-2-carbo…

Find On: PubMed — Wikipedia — Google

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)	4.33	7.86	-16.19	2	7	0	92	429.904	4	↓ MOL2 SDF SMILES Flexibase

54672187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R,4aR,8aS)-2-[2-(3,4-dimethylanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2R,4aR,8aS)-2-[2-(3,4-dim…

Find On: PubMed — Wikipedia — Google

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)	2.66	5.6	-27.23	4	9	0	125	483.613	6	↓ MOL2 SDF SMILES Flexibase

54672188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2S,4aR,8aS)-2-[2-(3,4-dimethylanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2S,4aR,8aS)-2-[2-(3,4-dim…

Find On: PubMed — Wikipedia — Google

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)	2.66	4.66	-24.73	4	9	0	125	483.613	6	↓ MOL2 SDF SMILES Flexibase

54672189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R,4aS,8aS)-2-[2-(3,4-dimethylanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2R,4aS,8aS)-2-[2-(3,4-dim…

Find On: PubMed — Wikipedia — Google

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)	2.66	3.86	-21.8	4	9	0	125	483.613	6	↓ MOL2 SDF SMILES Flexibase

54672190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2S,4aS,8aS)-2-[2-(3,4-dimethylanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2S,4aS,8aS)-2-[2-(3,4-dim…

Find On: PubMed — Wikipedia — Google

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)	2.66	4.39	-31.21	4	9	0	125	483.613	6	↓ MOL2 SDF SMILES Flexibase

54672191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R,4aR,8aS)-2-[2-(3,5-dichloroanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2R,4aR,8aS)-2-[2-(3,5-dic…

Find On: PubMed — Wikipedia — Google

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)	3.12	5.4	-24.41	4	9	0	125	524.449	6	↓ MOL2 SDF SMILES Flexibase

54672192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2S,4aR,8aS)-2-[2-(3,5-dichloroanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2S,4aR,8aS)-2-[2-(3,5-dic…

Find On: PubMed — Wikipedia — Google

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)	3.12	4.46	-23.18	4	9	0	125	524.449	6	↓ MOL2 SDF SMILES Flexibase

54672193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R,4aS,8aS)-2-[2-(3,5-dichloroanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2R,4aS,8aS)-2-[2-(3,5-dic…

Find On: PubMed — Wikipedia — Google

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)	3.12	3.89	-20.79	4	9	0	125	524.449	6	↓ MOL2 SDF SMILES Flexibase

54672194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2S,4aS,8aS)-2-[2-(3,5-dichloroanilino)-2-oxo-ethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxal 1-[2-[(2S,4aS,8aS)-2-[2-(3,5-dic…

Find On: PubMed — Wikipedia — Google

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)	3.12	4.19	-29.7	4	9	0	125	524.449	6	↓ MOL2 SDF SMILES Flexibase

37100405

Analogs

14607358
14607359

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenethyl-acetamide 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6…

Find On: PubMed — Wikipedia — Google

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)	2.84	4.94	-37.46	4	5	1	75	316.425	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	3.9	-8.8	3	5	0	70	315.417	5	↓ MOL2 SDF SMILES Flexibase

37100407

Analogs

14607358
14607359

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenethyl-acetamide 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6…

Find On: PubMed — Wikipedia — Google

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)	2.84	4.61	-41.63	4	5	1	75	316.425	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	3.49	-11.1	3	5	0	70	315.417	5	↓ MOL2 SDF SMILES Flexibase

37100409

Analogs

14607366
14607367

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methyl-5-nitro-phenyl)ace 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6…

Find On: PubMed — Wikipedia — Google

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)	3.07	5.65	-44.26	4	8	1	121	347.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	4.62	-13.86	3	8	0	116	346.387	4	↓ MOL2 SDF SMILES Flexibase

37100411

Analogs

14607366
14607367

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methyl-5-nitro-phenyl)ace 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6…

Find On: PubMed — Wikipedia — Google

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)	3.07	5.33	-49.69	4	8	1	121	347.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	4.22	-17.21	3	8	0	116	346.387	4	↓ MOL2 SDF SMILES Flexibase

538752

Analogs

3656449
4362049
4362052
4362054
13769280

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A77198955-001-01-0 BRD-A77198955-001-01-0

Find On: PubMed — Wikipedia — Google

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)	3.17	-3.84	-39.37	4	6	1	84	332.424	5	↓ MOL2 SDF SMILES Flexibase

539414

Analogs

4499663
4499664
4499666
13479814
13479815

Draw Identity 99% 90% 80% 70%

Popular Name: (3-Oxo-decahydro-quinoxalin-2-yl)-acetic acid (3-Oxo-decahydro-quinoxalin-2-yl…

Find On: PubMed — Wikipedia — Google

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)	-0.04	1.72	-39.68	3	5	0	86	212.249	2	↓ MOL2 SDF SMILES Flexibase

539942

Analogs

4196700
4196701
4196702
6059262
13153214

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzo[1,3]dioxol-5-yl-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)-acetamide N-benzo[1,3]dioxol-5-yl-2-(3-oxo…

Find On: PubMed — Wikipedia — Google

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)	2.63	2.21	-45.01	4	7	1	93	332.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	1.01	-13.82	3	7	0	89	331.372	3	↓ MOL2 SDF SMILES Flexibase

542378

Analogs

1110448
4196859
4196860
4196861
12631890

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,4aS,8aR)-1-benzoyl-3-keto-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetic-acid-methyl-ester 2-[(2R,4aS,8aR)-1-benzoyl-3-keto…

Find On: PubMed — Wikipedia — Google

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)	1.07	-0.57	-14.6	1	6	0	75	330.384	4	↓ MOL2 SDF SMILES Flexibase

542534

Analogs

2404077
6733524
6733525
13777570
13777572

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,4aS,8aS)-3-keto-1-(phenylcarbamoyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetic-acid-me 2-[(2R,4aS,8aS)-3-keto-1-(phenyl…

Find On: PubMed — Wikipedia — Google

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)	1.86	6.97	-16.89	2	7	0	88	345.399	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42588
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 = 42588 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42588&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": "42588"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations