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

59110311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-(2,5-difluorophenyl)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridyl]vinyl]-5,6,7,8-t (8S)-8-(2,5-difluorophenyl)-2-[(…

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)	3.04	12.4	-15.8	0	7	0	71	448.477	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	12.86	-35.85	1	7	1	72	449.485	5	↓ MOL2 SDF SMILES Flexibase

59110312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridyl]vinyl]-8-(2,4,5-trifluorophenyl)-5,6,7, (8S)-2-[(E)-2-[6-methoxy-5-(4-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)	3.13	12.45	-15.91	0	7	0	71	466.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	12.92	-35.95	1	7	1	72	467.475	5	↓ MOL2 SDF SMILES Flexibase

59110313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-(3-chloro-4-fluoro-phenyl)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridyl]vinyl]-5,6 (8R)-8-(3-chloro-4-fluoro-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)	3.55	12.88	-16.52	0	7	0	71	464.932	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	13.34	-36.49	1	7	1	72	465.94	5	↓ MOL2 SDF SMILES Flexibase

59110315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-[5-fluoro-2-(trifluoromethyl)phenyl]-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridyl] (8R)-8-[5-fluoro-2-(trifluoromet…

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	13.18	-15.64	0	7	0	71	498.484	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	13.65	-35.72	1	7	1	72	499.492	6	↓ MOL2 SDF SMILES Flexibase

69459465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,3-benzoxazol-2-amine N-[(6R)-5,6,7,8-tetrahydro-[1,2,…

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)	1.26	4.15	-13.51	1	6	0	69	255.281	2	↓ MOL2 SDF SMILES Flexibase

69459469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,3-benzoxazol-2-amine N-[(6S)-5,6,7,8-tetrahydro-[1,2,…

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)	1.26	4.15	-13.51	1	6	0	69	255.281	2	↓ MOL2 SDF SMILES Flexibase

69459611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]quinoxalin-2-amine N-[(6R)-5,6,7,8-tetrahydro-[1,2,…

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)	1.27	5.7	-13.04	1	6	0	69	266.308	2	↓ MOL2 SDF SMILES Flexibase

69459615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]quinoxalin-2-amine N-[(6S)-5,6,7,8-tetrahydro-[1,2,…

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)	1.27	5.7	-13.04	1	6	0	69	266.308	2	↓ MOL2 SDF SMILES Flexibase

69459627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,3-benzothiazol-2-amine N-[(6R)-5,6,7,8-tetrahydro-[1,2,…

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)	1.90	7.36	-12.91	1	5	0	56	271.349	2	↓ MOL2 SDF SMILES Flexibase

69459629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,3-benzothiazol-2-amine N-[(6S)-5,6,7,8-tetrahydro-[1,2,…

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)	1.90	7.36	-12.9	1	5	0	56	271.349	2	↓ MOL2 SDF SMILES Flexibase

69459752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(E)-2-methyl-3-phenyl-allyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-[(E)-2-methyl-3-phenyl-al…

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	9.15	-55.68	2	4	1	47	269.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	7.99	-8.05	1	4	0	43	268.364	4	↓ MOL2 SDF SMILES Flexibase

69459756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(E)-2-methyl-3-phenyl-allyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-[(E)-2-methyl-3-phenyl-al…

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	9.15	-55.88	2	4	1	47	269.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	7.97	-8.51	1	4	0	43	268.364	4	↓ MOL2 SDF SMILES Flexibase

69459822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-(benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-(benzothiophen-3-ylmethyl…

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	8.71	-57.75	2	4	1	47	285.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	7.55	-9.35	1	4	0	43	284.388	3	↓ MOL2 SDF SMILES Flexibase

69459825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-(benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-(benzothiophen-3-ylmethyl…

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	8.7	-57.97	2	4	1	47	285.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	7.53	-10.04	1	4	0	43	284.388	3	↓ MOL2 SDF SMILES Flexibase

69459894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-N-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)-[1,2,4]t 5-methyl-N-[(6R)-5,6,7,8-tetrahy…

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)	0.81	9.11	-17.15	1	8	0	86	338.297	3	↓ MOL2 SDF SMILES Flexibase

69459898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-N-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)-[1,2,4]t 5-methyl-N-[(6S)-5,6,7,8-tetrahy…

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)	0.81	9.11	-17.16	1	8	0	86	338.297	3	↓ MOL2 SDF SMILES Flexibase

69459901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(2-phenylthiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-[(2-phenylthiazol-4-yl)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)	2.13	8.24	-52.91	2	5	1	60	312.422	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	7.09	-10.76	1	5	0	56	311.414	4	↓ MOL2 SDF SMILES Flexibase

69459906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(2-phenylthiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-[(2-phenylthiazol-4-yl)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)	2.13	8.24	-54.18	2	5	1	60	312.422	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	7.07	-12.3	1	5	0	56	311.414	4	↓ MOL2 SDF SMILES Flexibase

69463523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-[4-(trifluoromethyl)pyrim…

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)	1.30	7.35	-11.28	1	6	0	69	284.245	3	↓ MOL2 SDF SMILES Flexibase

69463528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-[4-(trifluoromethyl)pyrim…

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)	1.30	7.35	-11.28	1	6	0	69	284.245	3	↓ MOL2 SDF SMILES Flexibase

69463786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-2,4-dioxo-6-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]pyrimidi 1,3-dimethyl-2,4-dioxo-6-[[(6R)-…

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)	-1.33	5.97	-23.28	1	9	0	111	301.31	2	↓ MOL2 SDF SMILES Flexibase

69463788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-2,4-dioxo-6-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]pyrimidi 1,3-dimethyl-2,4-dioxo-6-[[(6S)-…

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)	-1.33	6.17	-22.34	1	9	0	111	301.31	2	↓ MOL2 SDF SMILES Flexibase

69484780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]thieno[2,3-d]pyrimidin-4-amine N-[(6R)-5,6,7,8-tetrahydro-[1,2,…

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)	0.83	7.12	-14.12	1	6	0	69	272.337	2	↓ MOL2 SDF SMILES Flexibase

69484781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]thieno[2,3-d]pyrimidin-4-amine N-[(6S)-5,6,7,8-tetrahydro-[1,2,…

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)	0.83	7.12	-14.14	1	6	0	69	272.337	2	↓ MOL2 SDF SMILES Flexibase

69484798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(4-pyrazol-1-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-[(4-pyrazol-1-ylphenyl)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)	0.77	8.59	-63.41	2	6	1	65	295.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	7.43	-13.05	1	6	0	61	294.362	4	↓ MOL2 SDF SMILES Flexibase

69484799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(4-pyrazol-1-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-[(4-pyrazol-1-ylphenyl)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)	0.77	8.59	-64.11	2	6	1	65	295.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	7.41	-14.31	1	6	0	61	294.362	4	↓ MOL2 SDF SMILES Flexibase

69485927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-methoxy-5-[[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]methyl]phenoxy]bu 4-[2-methoxy-5-[[[(6R)-5,6,7,8-t…

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)	0.42	8.82	-73.74	2	7	1	90	342.423	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	7.66	-18.78	1	7	0	85	341.415	8	↓ MOL2 SDF SMILES Flexibase

69485929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-methoxy-5-[[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]methyl]phenoxy]bu 4-[2-methoxy-5-[[[(6S)-5,6,7,8-t…

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)	0.42	8.82	-72.87	2	7	1	90	342.423	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	7.64	-18.52	1	7	0	85	341.415	8	↓ MOL2 SDF SMILES Flexibase

69486454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-(2,3-dihydrobenzofuran-5-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-(2,3-dihydrobenzofuran-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)	1.07	7.22	-59.59	2	5	1	57	271.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	6.07	-10.15	1	5	0	52	270.336	3	↓ MOL2 SDF SMILES Flexibase

69486458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-(2,3-dihydrobenzofuran-5-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-(2,3-dihydrobenzofuran-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)	1.07	7.22	-59.34	2	5	1	57	271.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	6.05	-10.59	1	5	0	52	270.336	3	↓ MOL2 SDF SMILES Flexibase

69488717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(2-benzyloxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-[(2-benzyloxyphenyl)methy…

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	10.74	-50.16	2	5	1	57	335.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	9.56	-8.94	1	5	0	52	334.423	6	↓ MOL2 SDF SMILES Flexibase

69488719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(2-benzyloxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-[(2-benzyloxyphenyl)methy…

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	10.73	-48.96	2	5	1	57	335.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	9.54	-8.82	1	5	0	52	334.423	6	↓ MOL2 SDF SMILES Flexibase

69488722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (6R)-N-[[1-[(2-chlorophenyl)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)	1.65	9.52	-58.74	2	6	1	65	343.842	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	8.36	-12.65	1	6	0	61	342.834	5	↓ MOL2 SDF SMILES Flexibase

69488723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (6S)-N-[[1-[(2-chlorophenyl)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)	1.65	9.52	-59.77	2	6	1	65	343.842	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	8.34	-14.08	1	6	0	61	342.834	5	↓ MOL2 SDF SMILES Flexibase

69488730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[[2-(cyclopentoxy)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-[[2-(cyclopentoxy)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)	2.46	9.66	-49.72	2	5	1	57	313.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.48	-7.72	1	5	0	52	312.417	5	↓ MOL2 SDF SMILES Flexibase

69488732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[[2-(cyclopentoxy)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-[[2-(cyclopentoxy)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)	2.46	9.65	-48.68	2	5	1	57	313.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.45	-7.58	1	5	0	52	312.417	5	↓ MOL2 SDF SMILES Flexibase

69488735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-7-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazol (6R)-N-[[(2R)-5-ethoxy-2-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)	1.80	8.17	-52.98	2	6	1	66	329.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	7.02	-9.66	1	6	0	61	328.416	5	↓ MOL2 SDF SMILES Flexibase

69488736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-7-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazol (6S)-N-[[(2R)-5-ethoxy-2-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)	1.80	8.17	-51.9	2	6	1	66	329.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	7	-9.53	1	6	0	61	328.416	5	↓ MOL2 SDF SMILES Flexibase

69488740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-7-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazol (6R)-N-[[(2S)-5-ethoxy-2-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)	1.80	8.16	-53.12	2	6	1	66	329.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	7.02	-9.76	1	6	0	61	328.416	5	↓ MOL2 SDF SMILES Flexibase

69488743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-7-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazol (6S)-N-[[(2S)-5-ethoxy-2-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)	1.80	8.16	-52.12	2	6	1	66	329.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	7	-9.72	1	6	0	61	328.416	5	↓ MOL2 SDF SMILES Flexibase

69488753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(3-benzyloxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-[(3-benzyloxyphenyl)methy…

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	10.67	-56.07	2	5	1	57	335.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	9.51	-10.12	1	5	0	52	334.423	6	↓ MOL2 SDF SMILES Flexibase

69488756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(3-benzyloxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-[(3-benzyloxyphenyl)methy…

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	10.67	-56.64	2	5	1	57	335.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	9.49	-11.38	1	5	0	52	334.423	6	↓ MOL2 SDF SMILES Flexibase

69488770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ami (6R)-N-[[4-(1,2,4-triazol-1-yl)p…

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)	-0.16	9.9	-67.28	2	7	1	78	296.358	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	8.75	-14.37	1	7	0	73	295.35	4	↓ MOL2 SDF SMILES Flexibase

69488772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ami (6S)-N-[[4-(1,2,4-triazol-1-yl)p…

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)	-0.16	9.9	-66.56	2	7	1	78	296.358	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	8.73	-14.24	1	7	0	73	295.35	4	↓ MOL2 SDF SMILES Flexibase

69488818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(E)-cinnamyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-[(E)-cinnamyl]-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)	2.00	8.68	-56.81	2	4	1	47	255.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	7.53	-8.2	1	4	0	43	254.337	4	↓ MOL2 SDF SMILES Flexibase

69488821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(E)-cinnamyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-[(E)-cinnamyl]-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)	2.00	8.67	-56.43	2	4	1	47	255.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	7.51	-8.64	1	4	0	43	254.337	4	↓ MOL2 SDF SMILES Flexibase

69488852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1 (6R)-N-[(9-chloro-3,4-dihydro-2H…

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)	1.63	7.86	-63.19	2	6	1	66	335.815	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	6.71	-11.68	1	6	0	61	334.807	3	↓ MOL2 SDF SMILES Flexibase

69488853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1 (6S)-N-[(9-chloro-3,4-dihydro-2H…

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)	1.63	7.86	-63.24	2	6	1	66	335.815	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	6.69	-12.21	1	6	0	61	334.807	3	↓ MOL2 SDF SMILES Flexibase

69488866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[[(2R)-5-methoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazo (6R)-N-[[(2R)-5-methoxy-2-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)	1.42	7.32	-51.6	2	6	1	66	315.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	6.14	-9.99	1	6	0	61	314.389	4	↓ MOL2 SDF SMILES Flexibase

69488867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazo (6R)-N-[[(2S)-5-methoxy-2-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)	1.42	7.29	-51.4	2	6	1	66	315.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	6.12	-9.97	1	6	0	61	314.389	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 194391
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 = 194391 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=194391&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": "194391"        

    });
</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