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

51171328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-amino-(5-chloro-2-thienyl)methyl]-3,4-dihydro-1H-quinolin-2-one 6-[(S)-amino-(5-chloro-2-thienyl…

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)	3.27	5.18	-57.05	4	3	1	57	293.799	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	4.85	-8.62	3	3	0	55	292.791	2	↓ MOL2 SDF SMILES Flexibase

51171329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-amino-(5-chloro-2-thienyl)methyl]-3,4-dihydro-1H-quinolin-2-one 6-[(R)-amino-(5-chloro-2-thienyl…

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)	3.27	5.18	-56.82	4	3	1	57	293.799	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	4.85	-8.31	3	3	0	55	292.791	2	↓ MOL2 SDF SMILES Flexibase

51171524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-(5-chloro-2-thienyl)-(methylamino)methyl]-3,4-dihydro-1H-quinolin-2-one 6-[(S)-(5-chloro-2-thienyl)-(met…

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)	3.64	6.91	-50.68	3	3	1	46	307.826	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	5.7	-8.14	2	3	0	41	306.818	3	↓ MOL2 SDF SMILES Flexibase

51171525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-(5-chloro-2-thienyl)-(methylamino)methyl]-3,4-dihydro-1H-quinolin-2-one 6-[(R)-(5-chloro-2-thienyl)-(met…

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)	3.64	7	-50.7	3	3	1	46	307.826	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	5.78	-7.7	2	3	0	41	306.818	3	↓ MOL2 SDF SMILES Flexibase

51171612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-(5-chloro-2-thienyl)-(methylamino)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one 6-[(R)-(5-chloro-2-thienyl)-(met…

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)	3.73	7.15	-51.99	3	3	1	46	325.816	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	6.06	-6.81	2	3	0	41	324.808	3	↓ MOL2 SDF SMILES Flexibase

51171614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-(5-chloro-2-thienyl)-(methylamino)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one 6-[(S)-(5-chloro-2-thienyl)-(met…

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)	3.73	6.89	-50.54	3	3	1	46	325.816	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	5.92	-7.6	2	3	0	41	324.808	3	↓ MOL2 SDF SMILES Flexibase

51171653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-(5-chloro-2-thienyl)-(ethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one 6-[(S)-(5-chloro-2-thienyl)-(eth…

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)	4.02	7.75	-49.14	3	3	1	46	321.853	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	6.64	-8.02	2	3	0	41	320.845	4	↓ MOL2 SDF SMILES Flexibase

51171654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-(5-chloro-2-thienyl)-(ethylamino)methyl]-3,4-dihydro-1H-quinolin-2-one 6-[(R)-(5-chloro-2-thienyl)-(eth…

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)	4.02	7.84	-49.1	3	3	1	46	321.853	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	6.71	-7.56	2	3	0	41	320.845	4	↓ MOL2 SDF SMILES Flexibase

62806361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-amino(2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-amino(2-thienyl)methyl]-1…

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)	2.04	6.29	-53.39	3	3	1	48	273.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.96	-8.18	2	3	0	46	272.373	2	↓ MOL2 SDF SMILES Flexibase

62806362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-amino(2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-amino(2-thienyl)methyl]-1…

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)	2.04	6.29	-53.15	3	3	1	48	273.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.96	-8.4	2	3	0	46	272.373	2	↓ MOL2 SDF SMILES Flexibase

62806365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-amino-(5-bromo-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-amino-(5-bromo-2-thienyl)…

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)	2.97	7.02	-57.8	3	3	1	48	352.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	6.69	-8.57	2	3	0	46	351.269	2	↓ MOL2 SDF SMILES Flexibase

62806366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-amino-(5-bromo-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-amino-(5-bromo-2-thienyl)…

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)	2.97	7.02	-57.63	3	3	1	48	352.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	6.69	-8.79	2	3	0	46	351.269	2	↓ MOL2 SDF SMILES Flexibase

62806373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-amino-(5-methyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-amino-(5-methyl-2-thienyl…

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)	2.26	7.09	-53.34	3	3	1	48	287.408	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	6.76	-8.36	2	3	0	46	286.4	2	↓ MOL2 SDF SMILES Flexibase

62806374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-amino-(5-methyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-amino-(5-methyl-2-thienyl…

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)	2.26	7.09	-53.53	3	3	1	48	287.408	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	6.76	-8.8	2	3	0	46	286.4	2	↓ MOL2 SDF SMILES Flexibase

62806375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-amino-(3-methyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-amino-(3-methyl-2-thienyl…

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)	2.42	6.81	-52.92	3	3	1	48	287.408	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	6.48	-8.82	2	3	0	46	286.4	2	↓ MOL2 SDF SMILES Flexibase

62806376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-amino-(3-methyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-amino-(3-methyl-2-thienyl…

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)	2.42	6.8	-53.36	3	3	1	48	287.408	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	6.47	-8.42	2	3	0	46	286.4	2	↓ MOL2 SDF SMILES Flexibase

62806385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-amino-(5-chloro-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-amino-(5-chloro-2-thienyl…

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	6.92	-57.67	3	3	1	48	307.826	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	6.59	-8.81	2	3	0	46	306.818	2	↓ MOL2 SDF SMILES Flexibase

62806386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-amino-(5-chloro-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-amino-(5-chloro-2-thienyl…

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	6.92	-57.53	3	3	1	48	307.826	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	6.59	-8.56	2	3	0	46	306.818	2	↓ MOL2 SDF SMILES Flexibase

62806417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-amino-(5-ethyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-amino-(5-ethyl-2-thienyl)…

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)	2.83	7.88	-53.36	3	3	1	48	301.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	7.55	-8.2	2	3	0	46	300.427	3	↓ MOL2 SDF SMILES Flexibase

62806418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-amino-(5-ethyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-amino-(5-ethyl-2-thienyl)…

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)	2.83	7.88	-53.62	3	3	1	48	301.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	7.55	-8.62	2	3	0	46	300.427	3	↓ MOL2 SDF SMILES Flexibase

62806491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(S)-methylamino(2-thienyl)methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(S)-methylamino(2-th…

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)	2.41	8	-47.6	2	3	1	37	287.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	6.79	-8.18	1	3	0	32	286.4	3	↓ MOL2 SDF SMILES Flexibase

62806492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(R)-methylamino(2-thienyl)methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(R)-methylamino(2-th…

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)	2.41	8.08	-47.65	2	3	1	37	287.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	6.86	-7.75	1	3	0	32	286.4	3	↓ MOL2 SDF SMILES Flexibase

62806495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-(5-bromo-2-thienyl)-(methylamino)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-(5-bromo-2-thienyl)-(meth…

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)	3.35	8.72	-51.71	2	3	1	37	366.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	7.52	-8.48	1	3	0	32	365.296	3	↓ MOL2 SDF SMILES Flexibase

62806496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-(5-bromo-2-thienyl)-(methylamino)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-(5-bromo-2-thienyl)-(meth…

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)	3.35	8.81	-51.75	2	3	1	37	366.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	7.59	-8.09	1	3	0	32	365.296	3	↓ MOL2 SDF SMILES Flexibase

62806501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(R)-methylamino-(5-methyl-2-thienyl)methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(R)-methylamino-(5-m…

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	8.92	-47.49	2	3	1	37	301.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	7.64	-8.35	1	3	0	32	300.427	3	↓ MOL2 SDF SMILES Flexibase

62806502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(S)-methylamino-(5-methyl-2-thienyl)methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(S)-methylamino-(5-m…

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	8.83	-47.44	2	3	1	37	301.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	7.69	-7.98	1	3	0	32	300.427	3	↓ MOL2 SDF SMILES Flexibase

62806503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(R)-methylamino-(3-methyl-2-thienyl)methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(R)-methylamino-(3-m…

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)	2.79	8.65	-47.2	2	3	1	37	301.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	7.35	-8.39	1	3	0	32	300.427	3	↓ MOL2 SDF SMILES Flexibase

62806504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(S)-methylamino-(3-methyl-2-thienyl)methyl]-3,4-dihydroquinolin-2-one 1-methyl-6-[(S)-methylamino-(3-m…

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)	2.79	8.5	-47.29	2	3	1	37	301.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	7.39	-8.08	1	3	0	32	300.427	3	↓ MOL2 SDF SMILES Flexibase

62806513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-(5-chloro-2-thienyl)-(methylamino)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-(5-chloro-2-thienyl)-(met…

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	8.62	-51.6	2	3	1	37	321.853	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.42	-8.44	1	3	0	32	320.845	3	↓ MOL2 SDF SMILES Flexibase

62806514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-(5-chloro-2-thienyl)-(methylamino)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-(5-chloro-2-thienyl)-(met…

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	8.71	-51.67	2	3	1	37	321.853	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.48	-8.09	1	3	0	32	320.845	3	↓ MOL2 SDF SMILES Flexibase

62806601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-ethylamino(2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-ethylamino(2-thienyl)meth…

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)	2.79	8.83	-45.96	2	3	1	37	301.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	7.73	-8.01	1	3	0	32	300.427	4	↓ MOL2 SDF SMILES Flexibase

62806602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-ethylamino(2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-ethylamino(2-thienyl)meth…

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)	2.79	8.92	-45.97	2	3	1	37	301.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	7.79	-7.63	1	3	0	32	300.427	4	↓ MOL2 SDF SMILES Flexibase

62806758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-(5-chloro-2-thienyl)-hydroxy-methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-(5-chloro-2-thienyl)-hydr…

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)	2.80	6.46	-9.34	1	3	0	41	307.802	2	↓ MOL2 SDF SMILES Flexibase

62806759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-(5-chloro-2-thienyl)-hydroxy-methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-(5-chloro-2-thienyl)-hydr…

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)	2.80	6.48	-9.39	1	3	0	41	307.802	2	↓ MOL2 SDF SMILES Flexibase

62806830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-(5-bromo-2-thienyl)-hydroxy-methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-(5-bromo-2-thienyl)-hydro…

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)	2.93	6.56	-9.37	1	3	0	41	352.253	2	↓ MOL2 SDF SMILES Flexibase

62806831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-(5-bromo-2-thienyl)-hydroxy-methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-(5-bromo-2-thienyl)-hydro…

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)	2.93	6.58	-9.42	1	3	0	41	352.253	2	↓ MOL2 SDF SMILES Flexibase

62806838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-hydroxy-(5-methyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-hydroxy-(5-methyl-2-thien…

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)	2.22	6.66	-9.36	1	3	0	41	287.384	2	↓ MOL2 SDF SMILES Flexibase

62806839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-hydroxy-(5-methyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-hydroxy-(5-methyl-2-thien…

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)	2.22	6.64	-9.4	1	3	0	41	287.384	2	↓ MOL2 SDF SMILES Flexibase

62806840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-hydroxy-(3-methyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-hydroxy-(3-methyl-2-thien…

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)	2.37	6.36	-9.4	1	3	0	41	287.384	2	↓ MOL2 SDF SMILES Flexibase

62806841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-hydroxy-(3-methyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-hydroxy-(3-methyl-2-thien…

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)	2.37	6.34	-9.42	1	3	0	41	287.384	2	↓ MOL2 SDF SMILES Flexibase

62806870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-(5-ethyl-2-thienyl)-hydroxy-methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-(5-ethyl-2-thienyl)-hydro…

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)	2.79	7.45	-9.14	1	3	0	41	301.411	3	↓ MOL2 SDF SMILES Flexibase

62806871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-(5-ethyl-2-thienyl)-hydroxy-methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-(5-ethyl-2-thienyl)-hydro…

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)	2.79	7.43	-9.2	1	3	0	41	301.411	3	↓ MOL2 SDF SMILES Flexibase

62806900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-chloro(2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-chloro(2-thienyl)methyl]-…

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)	3.23	9.33	-8.96	0	2	0	20	291.803	2	↓ MOL2 SDF SMILES Flexibase

62806901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-chloro(2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-chloro(2-thienyl)methyl]-…

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)	3.23	9.33	-8.97	0	2	0	20	291.803	2	↓ MOL2 SDF SMILES Flexibase

62806904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-(5-bromo-2-thienyl)-chloro-methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-(5-bromo-2-thienyl)-chlor…

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)	4.17	10.06	-9.27	0	2	0	20	370.699	2	↓ MOL2 SDF SMILES Flexibase

62806905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-(5-bromo-2-thienyl)-chloro-methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-(5-bromo-2-thienyl)-chlor…

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)	4.17	10.06	-9.3	0	2	0	20	370.699	2	↓ MOL2 SDF SMILES Flexibase

62806912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-chloro-(5-methyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-chloro-(5-methyl-2-thieny…

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)	3.46	10.13	-9.2	0	2	0	20	305.83	2	↓ MOL2 SDF SMILES Flexibase

62806913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-chloro-(5-methyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-chloro-(5-methyl-2-thieny…

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)	3.46	10.13	-9.22	0	2	0	20	305.83	2	↓ MOL2 SDF SMILES Flexibase

62806914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-chloro-(3-methyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(R)-chloro-(3-methyl-2-thieny…

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)	3.61	9.91	-9.33	0	2	0	20	305.83	2	↓ MOL2 SDF SMILES Flexibase

62806915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(S)-chloro-(3-methyl-2-thienyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one 6-[(S)-chloro-(3-methyl-2-thieny…

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)	3.61	9.89	-9.25	0	2	0	20	305.83	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18146
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 = 18146 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18146&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": "18146"        

    });
</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