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

9421955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-indolin-1-ylcarbonylpropylsulfanyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitr 2-(3-indolin-1-ylcarbonylpropyls…

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)	4.47	2.66	-13.74	0	4	0	56	445.51	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	2.77	-51.57	1	4	1	58	446.518	6	↓ MOL2 SDF SMILES Flexibase

9422222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenethylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-phenethylsulfanyl-4-(trifluoro…

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)	5.36	3.17	-6.31	0	2	0	36	362.42	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.36	3.28	-36.79	1	2	1	37	363.428	5	↓ MOL2 SDF SMILES Flexibase

9422288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-[(2-chlorophenyl)methylsulfany…

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)	5.78	2.9	-7.42	0	2	0	36	382.838	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.78	3.02	-37.44	1	2	1	37	383.846	4	↓ MOL2 SDF SMILES Flexibase

62028997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(aminomethyl)-N-(3-methoxypropyl)-N-methyl-5,6,7,8-tetrahydroquinolin-2-amine 3-(aminomethyl)-N-(3-methoxyprop…

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)	1.92	6.05	-101.28	4	4	2	54	265.401	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.7	-22.88	3	4	1	53	264.393	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.62	-51.05	3	4	1	53	264.393	6	↓ MOL2 SDF SMILES Flexibase

62031790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-hydroxy-2-[3-methoxypropyl(methyl)amino]-5,6,7,8-tetrahydroquinoline-3-carboxamidine N'-hydroxy-2-[3-methoxypropyl(me…

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)	1.05	5.67	-27.83	4	6	1	85	293.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	5.25	-8.61	3	6	0	84	292.383	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	4.71	-88.07	5	6	2	87	294.399	6	↓ MOL2 SDF SMILES Flexibase

62031877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-methoxypropyl(methyl)amino]-5,6,7,8-tetrahydroquinoline-3-carboxamidine 2-[3-methoxypropyl(methyl)amino]…

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)	1.13	5.31	-37.06	4	5	1	77	277.392	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	6.3	-7.85	3	5	0	75	276.384	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	5.74	-89.39	5	5	2	78	278.4	6	↓ MOL2 SDF SMILES Flexibase

34560611

Analogs

18531776

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-methyl-5,6,7,8-tetrahydroquinolin-3-amine (6R)-6-methyl-5,6,7,8-tetrahydro…

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)	1.97	3.67	-4.77	2	2	0	39	162.236	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	4.07	-26.5	3	2	1	40	163.244	0	↓ MOL2 SDF SMILES Flexibase

34560612

Analogs

18531776

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-methyl-5,6,7,8-tetrahydroquinolin-3-amine (6S)-6-methyl-5,6,7,8-tetrahydro…

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)	1.97	3.67	-4.75	2	2	0	39	162.236	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	4.07	-26.51	3	2	1	40	163.244	0	↓ MOL2 SDF SMILES Flexibase

34560613

Analogs

35822570

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-methyl-3-nitro-5,6,7,8-tetrahydroquinoline (6R)-6-methyl-3-nitro-5,6,7,8-te…

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)	2.45	6.5	-4.86	0	4	0	59	192.218	1	↓ MOL2 SDF SMILES Flexibase

34560614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-methyl-3-nitro-5,6,7,8-tetrahydroquinoline (6S)-6-methyl-3-nitro-5,6,7,8-te…

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)	2.45	6.5	-4.85	0	4	0	59	192.218	1	↓ MOL2 SDF SMILES Flexibase

44995633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-methylisoxazol-5-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-[(3-methylisoxazol-5-yl)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)	2.34	7.12	-9.3	1	5	0	75	268.32	3	↓ MOL2 SDF SMILES Flexibase

62034206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-methoxypropyl(methyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-[3-methoxypropyl(methyl)amino]…

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)	2.50	7.99	-6.96	0	4	0	49	259.353	5	↓ MOL2 SDF SMILES Flexibase

62034527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-methoxypropyl(methyl)amino]-5,6,7,8-tetrahydroquinoline-3-carboxylic 2-[3-methoxypropyl(methyl)amino]…

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)	2.31	8.93	-35.63	1	5	0	67	278.352	6	↓ MOL2 SDF SMILES Flexibase

62035059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-methoxypropyl(methyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide 2-[3-methoxypropyl(methyl)amino]…

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)	2.54	7.34	-32.74	3	4	1	53	294.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.93	-11.87	2	4	0	51	293.436	6	↓ MOL2 SDF SMILES Flexibase

50906352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-propyl-1-piperidyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-(4-propyl-1-piperidyl)-5,6,7,8…

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)	4.63	11.2	-5.12	0	3	0	40	283.419	3	↓ MOL2 SDF SMILES Flexibase

51170386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-2-hydrazino-8-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (8R)-2-hydrazino-8-methyl-5,6,7,…

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)	1.71	4.98	-5.47	3	4	0	75	202.261	1	↓ MOL2 SDF SMILES Flexibase

51170387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-2-hydrazino-8-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (8S)-2-hydrazino-8-methyl-5,6,7,…

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)	1.71	4.98	-5.55	3	4	0	75	202.261	1	↓ MOL2 SDF SMILES Flexibase

51170399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-hydrazino-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6R)-2-hydrazino-6-propyl-5,6,7,…

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)	2.67	6.24	-5.45	3	4	0	75	230.315	3	↓ MOL2 SDF SMILES Flexibase

51170400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-hydrazino-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6S)-2-hydrazino-6-propyl-5,6,7,…

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)	2.67	6.24	-5.43	3	4	0	75	230.315	3	↓ MOL2 SDF SMILES Flexibase

51170411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydrazino-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-hydrazino-5,6,7,8-tetrahydroqu…

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)	1.38	4.22	-5.79	3	4	0	75	188.234	1	↓ MOL2 SDF SMILES Flexibase

51170443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-hydrazino-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6R)-2-hydrazino-6-phenyl-5,6,7,…

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	7.66	-6.4	3	4	0	75	264.332	2	↓ MOL2 SDF SMILES Flexibase

51170445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-hydrazino-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6S)-2-hydrazino-6-phenyl-5,6,7,…

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	7.66	-6.37	3	4	0	75	264.332	2	↓ MOL2 SDF SMILES Flexibase

51170500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-tert-butyl-2-hydrazino-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6R)-6-tert-butyl-2-hydrazino-5,…

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)	2.94	6.27	-5.38	3	4	0	75	244.342	2	↓ MOL2 SDF SMILES Flexibase

51170502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-tert-butyl-2-hydrazino-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6S)-6-tert-butyl-2-hydrazino-5,…

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)	2.94	6.27	-5.34	3	4	0	75	244.342	2	↓ MOL2 SDF SMILES Flexibase

51170505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-ethyl-2-hydrazino-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6R)-6-ethyl-2-hydrazino-5,6,7,8…

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)	2.11	5.48	-5.48	3	4	0	75	216.288	2	↓ MOL2 SDF SMILES Flexibase

51170507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-ethyl-2-hydrazino-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6S)-6-ethyl-2-hydrazino-5,6,7,8…

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)	2.11	5.48	-5.43	3	4	0	75	216.288	2	↓ MOL2 SDF SMILES Flexibase

51170526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(1,1-dimethylpropyl)-2-hydrazino-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6R)-6-(1,1-dimethylpropyl)-2-hy…

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	6.74	-5.31	3	4	0	75	258.369	3	↓ MOL2 SDF SMILES Flexibase

51170528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-(1,1-dimethylpropyl)-2-hydrazino-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6S)-6-(1,1-dimethylpropyl)-2-hy…

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	6.74	-5.28	3	4	0	75	258.369	3	↓ MOL2 SDF SMILES Flexibase

51170536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-hydrazino-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6R)-2-hydrazino-6-methyl-5,6,7,…

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)	1.61	4.82	-5.47	3	4	0	75	202.261	1	↓ MOL2 SDF SMILES Flexibase

51170538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-hydrazino-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6S)-2-hydrazino-6-methyl-5,6,7,…

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)	1.61	4.82	-5.54	3	4	0	75	202.261	1	↓ MOL2 SDF SMILES Flexibase

52855712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3-cyclopropylpyrazol-1-yl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine [2-(3-cyclopropylpyrazol-1-yl)-5…

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)	2.30	8.13	-37.52	3	4	1	58	269.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	7.66	-7.73	2	4	0	57	268.364	3	↓ MOL2 SDF SMILES Flexibase

52855875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine [2-(3-methylpyrazol-1-yl)-5,6,7,…

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)	1.94	6.64	-38.26	3	4	1	58	243.334	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	6.16	-7.94	2	4	0	57	242.326	2	↓ MOL2 SDF SMILES Flexibase

52861014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-piperazin-1-yl-5,6,7,8-tetrahydroquinolin-3-yl)methanamine (2-piperazin-1-yl-5,6,7,8-tetrah…

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)	0.97	4.86	-190.07	6	4	3	62	249.382	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	3.53	-97.69	5	4	2	57	248.374	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	3.12	-46.64	4	4	1	56	247.366	2	↓ MOL2 SDF SMILES Flexibase

71523888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2,6-diamino-4-[2-(pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6S)-2,6-diamino-4-[2-(pyrazol-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)	1.69	6.46	-51.78	5	6	1	108	345.43	3	↓ MOL2 SDF SMILES Flexibase

71523892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2,6-diamino-4-[2-(pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6R)-2,6-diamino-4-[2-(pyrazol-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)	1.69	6.39	-51.97	5	6	1	108	345.43	3	↓ MOL2 SDF SMILES Flexibase

71523956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2,6-diamino-4-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6S)-2,6-diamino-4-[4-(pyrrolidi…

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)	1.61	7.21	-104.02	6	5	2	95	355.511	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	4.75	-53.97	5	5	1	94	354.503	3	↓ MOL2 SDF SMILES Flexibase

71523959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2,6-diamino-4-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6R)-2,6-diamino-4-[4-(pyrrolidi…

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)	1.61	7.13	-105.6	6	5	2	95	355.511	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	4.78	-53.89	5	5	1	94	354.503	3	↓ MOL2 SDF SMILES Flexibase

52884150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3-isopropylpyrazol-1-yl)-5,6,7,8-tetrahydroquinolin-3-yl]methanamine [2-(3-isopropylpyrazol-1-yl)-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)	2.99	7.91	-37.87	3	4	1	58	271.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	7.43	-7.51	2	4	0	57	270.38	3	↓ MOL2 SDF SMILES Flexibase

52884193

Analogs

43405602
43405610
43406208
43406225
43406244

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-(3-methylpyrazol-1-yl)-5,6,7,8…

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)	2.51	8.41	-10.81	0	4	0	55	238.294	1	↓ MOL2 SDF SMILES Flexibase

52884210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-cyclopropylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-(3-cyclopropylpyrazol-1-yl)-5,…

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)	2.87	9.91	-11.03	0	4	0	55	264.332	2	↓ MOL2 SDF SMILES Flexibase

52884227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-isopropylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-(3-isopropylpyrazol-1-yl)-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)	3.56	9.67	-10.71	0	4	0	55	266.348	2	↓ MOL2 SDF SMILES Flexibase

52884244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide 2-(3-methylpyrazol-1-yl)-5,6,7,8…

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)	2.55	7.3	-17.11	2	4	0	57	272.377	2	↓ MOL2 SDF SMILES Flexibase

52884261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-cyclopropylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide 2-(3-cyclopropylpyrazol-1-yl)-5,…

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)	2.92	8.8	-17.3	2	4	0	57	298.415	3	↓ MOL2 SDF SMILES Flexibase

52884278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-isopropylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide 2-(3-isopropylpyrazol-1-yl)-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)	3.61	8.58	-16.77	2	4	0	57	300.431	3	↓ MOL2 SDF SMILES Flexibase

52884298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-hydroxy-2-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamidine N'-hydroxy-2-(3-methylpyrazol-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)	1.06	5.5	-12.57	3	6	0	89	271.324	2	↓ MOL2 SDF SMILES Flexibase

52884347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamidine 2-(3-methylpyrazol-1-yl)-5,6,7,8…

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)	1.14	5.64	-29.52	4	5	1	82	256.333	2	↓ MOL2 SDF SMILES Flexibase

52884364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-cyclopropylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamidine 2-(3-cyclopropylpyrazol-1-yl)-5,…

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)	1.50	7.13	-29.13	4	5	1	82	282.371	3	↓ MOL2 SDF SMILES Flexibase

52884381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-isopropylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamidine 2-(3-isopropylpyrazol-1-yl)-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)	2.19	6.91	-29.25	4	5	1	82	284.387	3	↓ MOL2 SDF SMILES Flexibase

71551648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-amino-4-(2-methoxypyrimidin-5-yl)-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6S)-2-amino-4-(2-methoxypyrimid…

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)	3.49	5.68	-9.69	2	6	0	98	357.417	3	↓ MOL2 SDF SMILES Flexibase

71551649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-amino-4-(2-methoxypyrimidin-5-yl)-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (6R)-2-amino-4-(2-methoxypyrimid…

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)	3.49	5.75	-9.79	2	6	0	98	357.417	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7101
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 = 7101 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7101&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": "7101"        

    });
</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