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

61701400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-aniline 5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	4.07	7.91	-2.28	2	2	0	29	244.382	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	8.24	-26.61	3	2	1	30	245.39	1	↓ MOL2 SDF SMILES Flexibase

61701401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-aniline 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	4.07	7.63	-1.86	2	2	0	29	244.382	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	8.27	-25.3	3	2	1	30	245.39	1	↓ MOL2 SDF SMILES Flexibase

52840688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-nitro-aniline 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.58	8.39	-4.43	2	5	0	75	275.352	2	↓ MOL2 SDF SMILES Flexibase

52840689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-nitro-aniline 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.58	7.94	-5.06	2	5	0	75	275.352	2	↓ MOL2 SDF SMILES Flexibase

52856941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chloro-phenyl]methanamine [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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)	4.00	8.09	-45.95	3	2	1	31	279.835	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	8.42	-1.26	2	2	0	29	278.827	2	↓ MOL2 SDF SMILES Flexibase

52856943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chloro-phenyl]methanamine [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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)	4.00	7.54	-46.53	3	2	1	31	279.835	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	7.07	-0.81	2	2	0	29	278.827	2	↓ MOL2 SDF SMILES Flexibase

52858394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chloro-benzenecarbothioamide 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	4.62	9.2	-6.61	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

52858395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chloro-benzenecarbothioamide 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	4.62	8.96	-7.08	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

52860072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chloro-benzamidine 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.21	7.75	-31.86	4	3	1	55	292.834	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	8.74	-2.32	3	3	0	53	291.826	2	↓ MOL2 SDF SMILES Flexibase

52860574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chloro-N'-hydroxy-benzamidine 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.13	6.66	-5.06	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase

52860575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chloro-N'-hydroxy-benzamidine 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.13	5.98	-4.92	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase

52904515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chloro-N'-hydroxy-benzamidine 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.11	6.21	-5.39	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase

52904517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chloro-N'-hydroxy-benzamidine 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.11	5.26	-4.58	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase

52905150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chloro-benzamidine 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.18	7.31	-28.05	4	3	1	55	292.834	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	7.55	-3.46	3	3	0	53	291.826	2	↓ MOL2 SDF SMILES Flexibase

52905270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chloro-benzenecarbothioamide 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	4.59	9.23	-9.35	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

52905272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chloro-benzenecarbothioamide 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	4.59	8.12	-7.18	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

57936564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-phenyl]methanamine [4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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)	3.77	8.15	-43.5	3	2	1	31	259.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	7.75	-1.71	2	2	0	29	258.409	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	8.4	-89.28	4	2	2	32	260.425	2	↓ MOL2 SDF SMILES Flexibase

57936567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-phenyl]methanamine [4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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)	3.77	7.29	-43.44	3	2	1	31	259.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	6.88	-1.49	2	2	0	29	258.409	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	8.32	-88.64	4	2	2	32	260.425	2	↓ MOL2 SDF SMILES Flexibase

62786860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-chloro-phenyl]methanamine [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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)	4.00	8.09	-48.61	3	2	1	31	279.835	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	8.4	-2.23	2	2	0	29	278.827	2	↓ MOL2 SDF SMILES Flexibase

62786861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-chloro-phenyl]methanamine [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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)	4.00	7.62	-49.09	3	2	1	31	279.835	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	7.05	-1.25	2	2	0	29	278.827	2	↓ MOL2 SDF SMILES Flexibase

62788126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-chloro-benzenecarbothioamide 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	4.62	9.19	-7.72	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

62788127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-chloro-benzenecarbothioamide 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	4.62	8.92	-7.59	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

62788835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-chloro-benzamidine 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.21	7.75	-34.25	4	3	1	55	292.834	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	8.74	-3.08	3	3	0	53	291.826	2	↓ MOL2 SDF SMILES Flexibase

62789388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-chloro-N'-hydroxy-benzamidine 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.13	6.68	-4.39	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	6.6	-34.75	4	4	1	63	308.833	2	↓ MOL2 SDF SMILES Flexibase

62789389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-chloro-N'-hydroxy-benzamidine 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.13	6	-4.13	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	5.96	-35.11	4	4	1	63	308.833	2	↓ MOL2 SDF SMILES Flexibase

62792946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloro-phenyl]methanamine [4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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)	4.00	7.99	-46.15	3	2	1	31	279.835	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	7.59	-1.9	2	2	0	29	278.827	2	↓ MOL2 SDF SMILES Flexibase

62792947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloro-phenyl]methanamine [4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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)	4.00	7.26	-46.37	3	2	1	31	279.835	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	6.86	-1.71	2	2	0	29	278.827	2	↓ MOL2 SDF SMILES Flexibase

62794052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloro-benzamidine 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.21	7.85	-33.77	4	3	1	55	292.834	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.07	-85.64	5	3	2	56	293.842	2	↓ MOL2 SDF SMILES Flexibase

62794496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloro-N'-hydroxy-benzamidine 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.13	6.64	-6.66	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	6.88	-29.81	4	4	1	63	308.833	2	↓ MOL2 SDF SMILES Flexibase

62794497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloro-N'-hydroxy-benzamidine 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.13	5.87	-6.52	3	4	0	62	307.825	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	6.42	-29.97	4	4	1	63	308.833	2	↓ MOL2 SDF SMILES Flexibase

62795340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloro-benzenecarbothioamide 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	4.62	9.18	-8.9	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

62795341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloro-benzenecarbothioamide 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	4.62	8.43	-9.09	2	2	0	29	308.878	2	↓ MOL2 SDF SMILES Flexibase

69513492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-benzoic 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.31	8.29	-57.85	2	4	-1	69	273.356	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.19	-37.53	3	4	0	71	274.364	2	↓ MOL2 SDF SMILES Flexibase

69513495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-benzoic 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	3.31	7.79	-57.01	2	4	-1	69	273.356	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.22	-37.09	3	4	0	71	274.364	2	↓ MOL2 SDF SMILES Flexibase

48936293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chloro-benzonitrile 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	4.55	10.27	-7.39	0	2	0	27	274.795	1	↓ MOL2 SDF SMILES Flexibase

48936297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chloro-benzonitrile 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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)	4.55	9.4	-6.83	0	2	0	27	274.795	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6229
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 = 6229 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6229&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": "6229"        

    });
</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