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

6878607

Analogs

12849199
12849205

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-adamantyl)-3-(2-furyl)-N-methyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-diene-8- N-(1-adamantyl)-3-(2-furyl)-N-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)	4.85	10.47	-11.04	1	6	0	63	448.489	4	↓ MOL2 SDF SMILES Flexibase

6878608

Analogs

12849199
12849205

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-adamantyl)-3-(2-furyl)-N-methyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-diene-8- N-(1-adamantyl)-3-(2-furyl)-N-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)	4.85	10.23	-12.68	1	6	0	63	448.489	4	↓ MOL2 SDF SMILES Flexibase

6878609

Analogs

12849199
12849205

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-adamantyl)-3-(2-furyl)-N-methyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-diene-8- N-(1-adamantyl)-3-(2-furyl)-N-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)	4.85	10.23	-12.6	1	6	0	63	448.489	4	↓ MOL2 SDF SMILES Flexibase

6878610

Analogs

12849199
12849205

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-adamantyl)-3-(2-furyl)-N-methyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-diene-8- N-(1-adamantyl)-3-(2-furyl)-N-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)	4.85	10.47	-11.17	1	6	0	63	448.489	4	↓ MOL2 SDF SMILES Flexibase

6878756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-9-chloro-3-(4-chlorophenyl)-N-methyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9 N-benzyl-9-chloro-3-(4-chlorophe…

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)	5.35	11.83	-14.15	1	5	0	50	483.321	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	12.14	-35.99	2	5	1	55	484.329	5	↓ MOL2 SDF SMILES Flexibase

6878757

Analogs

4952964
4952967

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-methyl-4-(2-thienyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-7-carbo N-benzyl-N-methyl-4-(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)	3.19	9.66	-12.93	1	5	0	50	420.46	5	↓ MOL2 SDF SMILES Flexibase

6878803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [9-bromo-3-phenyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-dien-8-yl]-(4-methylpiperaz [9-bromo-3-phenyl-5-(trifluorome…

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)	3.30	-0.26	-44.05	2	6	1	54	473.317	3	↓ MOL2 SDF SMILES Flexibase

6878805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [9-bromo-3-phenyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-dien-8-yl]-(4-methylpiperaz [9-bromo-3-phenyl-5-(trifluorome…

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)	3.30	-0.45	-42.83	2	6	1	54	473.317	3	↓ MOL2 SDF SMILES Flexibase

6878807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [9-bromo-3-phenyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-dien-8-yl]-(4-methylpiperaz [9-bromo-3-phenyl-5-(trifluorome…

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)	3.30	-0.65	-42.76	2	6	1	54	473.317	3	↓ MOL2 SDF SMILES Flexibase

6878809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [9-bromo-3-phenyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-dien-8-yl]-(4-methylpiperaz [9-bromo-3-phenyl-5-(trifluorome…

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)	3.30	-0.07	-42.49	2	6	1	54	473.317	3	↓ MOL2 SDF SMILES Flexibase

52912401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-3-fluoro-phenyl)-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)oxamide N-(4-chloro-3-fluoro-phenyl)-N'-…

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)	1.18	3.05	-12.01	3	7	0	88	337.742	3	↓ MOL2 SDF SMILES Flexibase

19451150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(dimethylaminomethyl)-1-piperidyl]-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahyd [(3S)-3-(dimethylaminomethyl)-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)	3.00	9.74	-39.01	2	6	1	55	402.485	5	↓ MOL2 SDF SMILES Flexibase

19451152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(dimethylaminomethyl)-1-piperidyl]-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahyd [(3R)-3-(dimethylaminomethyl)-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)	3.00	9.8	-42.82	2	6	1	55	402.485	5	↓ MOL2 SDF SMILES Flexibase

19451154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(dimethylaminomethyl)-1-piperidyl]-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahyd [(2R)-2-(dimethylaminomethyl)-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)	3.12	9.59	-27.64	2	6	1	55	402.485	5	↓ MOL2 SDF SMILES Flexibase

19451156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(dimethylaminomethyl)-1-piperidyl]-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahyd [(2S)-2-(dimethylaminomethyl)-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)	3.12	9.72	-27.15	2	6	1	55	402.485	5	↓ MOL2 SDF SMILES Flexibase

19451158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-[(1S)-1-methyl-3-morpholino-propyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyra (5S,7R)-5-isopropyl-N-[(1S)-1-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)	2.43	4.59	-10.64	2	7	0	71	417.476	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.87	-43.25	3	7	1	73	418.484	7	↓ MOL2 SDF SMILES Flexibase

19451160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-[(1R)-1-methyl-3-morpholino-propyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyra (5S,7R)-5-isopropyl-N-[(1R)-1-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)	2.43	4.59	-10.71	2	7	0	71	417.476	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	6.88	-42.39	3	7	1	73	418.484	7	↓ MOL2 SDF SMILES Flexibase

19451162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-[(1S)-1-methyl-2-(2-pyridyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyraz (5S,7R)-5-isopropyl-N-[(1S)-1-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)	2.92	7.93	-12.99	2	6	0	72	395.429	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	7.78	-37.39	3	6	1	73	396.437	6	↓ MOL2 SDF SMILES Flexibase

19451164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-[(1R)-1-methyl-2-(2-pyridyl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyraz (5S,7R)-5-isopropyl-N-[(1R)-1-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)	2.92	7.25	-13.42	2	6	0	72	395.429	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	7.62	-35.05	3	6	1	73	396.437	6	↓ MOL2 SDF SMILES Flexibase

19451166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-[(2R)-2-morpholinopropyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a (5S,7R)-5-isopropyl-N-[(2R)-2-mo…

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)	2.16	3.58	-9.98	2	7	0	71	403.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.68	-38.42	3	7	1	73	404.457	6	↓ MOL2 SDF SMILES Flexibase

19451168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-[(2S)-2-morpholinopropyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a (5S,7R)-5-isopropyl-N-[(2S)-2-mo…

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)	2.16	3.54	-9.91	2	7	0	71	403.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.72	-38.54	3	7	1	73	404.457	6	↓ MOL2 SDF SMILES Flexibase

19451170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-N-(3-morpholino-3-oxo-propyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5 (5S,7R)-5-isopropyl-N-(3-morphol…

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	4.21	-19.3	2	8	0	88	417.432	6	↓ MOL2 SDF SMILES Flexibase

19451188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]- 1-[(2S)-2-[(5S,7R)-5-isopropyl-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)	3.61	10.19	-15.95	1	6	0	63	435.494	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	10.28	-26.98	2	6	1	64	436.502	5	↓ MOL2 SDF SMILES Flexibase

19451190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]- 1-[(2R)-2-[(5S,7R)-5-isopropyl-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)	3.61	10.19	-17.09	1	6	0	63	435.494	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	10.28	-25.19	2	6	1	64	436.502	5	↓ MOL2 SDF SMILES Flexibase

19451232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]-2-piperidyl]-7-(trifluoromethyl)-4,5,6, (5S,7R)-5-isopropyl-2-[(2S)-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)	3.43	10.43	-31.35	2	6	1	52	411.496	5	↓ MOL2 SDF SMILES Flexibase

19451234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]-2-piperidyl]-7-(trifluoromethyl)-4,5,6, (5S,7R)-5-isopropyl-2-[(2R)-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)	3.43	10.41	-32.33	2	6	1	52	411.496	5	↓ MOL2 SDF SMILES Flexibase

19451236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N,N (2S)-2-[(5S,7R)-5-isopropyl-7-(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)	3.04	6.09	-17.92	1	7	0	70	423.505	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	6.2	-30.75	2	7	1	72	424.513	5	↓ MOL2 SDF SMILES Flexibase

19451238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N,N (2R)-2-[(5S,7R)-5-isopropyl-7-(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)	3.04	5.94	-16.78	1	7	0	70	423.505	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	6.1	-33.81	2	7	1	72	424.513	5	↓ MOL2 SDF SMILES Flexibase

19451244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropyl-[(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimi cyclopropyl-[(2S)-2-[(5S,7R)-5-i…

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)	3.34	8.92	-15.96	1	5	0	50	370.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	9.01	-28.45	2	5	1	51	371.427	4	↓ MOL2 SDF SMILES Flexibase

19451246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropyl-[(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimi cyclopropyl-[(2R)-2-[(5S,7R)-5-i…

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)	3.34	8.93	-15.05	1	5	0	50	370.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	9.01	-26.54	2	5	1	51	371.427	4	↓ MOL2 SDF SMILES Flexibase

19451248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-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)	2.85	8.64	-19.89	1	6	0	59	400.445	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.73	-32.99	2	6	1	61	401.453	4	↓ MOL2 SDF SMILES Flexibase

19451250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-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)	2.85	8.64	-18.67	1	6	0	59	400.445	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.73	-29.62	2	6	1	61	401.453	4	↓ MOL2 SDF SMILES Flexibase

19451252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-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)	2.85	8.61	-20.67	1	6	0	59	400.445	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.7	-32.47	2	6	1	61	401.453	4	↓ MOL2 SDF SMILES Flexibase

19451254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-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)	2.85	8.67	-18.13	1	6	0	59	400.445	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.75	-30.99	2	6	1	61	401.453	4	↓ MOL2 SDF SMILES Flexibase

19451256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]p 1-[(2S)-2-[(5S,7R)-5-isopropyl-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)	2.82	9.21	-17.02	1	7	0	68	424.471	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	9.3	-30.85	2	7	1	69	425.479	6	↓ MOL2 SDF SMILES Flexibase

19451258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]p 1-[(2R)-2-[(5S,7R)-5-isopropyl-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)	2.82	9.2	-14.57	1	7	0	68	424.471	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	9.29	-30.87	2	7	1	69	425.479	6	↓ MOL2 SDF SMILES Flexibase

19451268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-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)	3.01	9.1	-14.22	1	6	0	63	407.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	9.19	-27.03	2	6	1	64	408.448	4	↓ MOL2 SDF SMILES Flexibase

19451270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-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)	3.01	9.18	-14.91	1	6	0	63	407.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	9.27	-26.81	2	6	1	64	408.448	4	↓ MOL2 SDF SMILES Flexibase

19451272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-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)	2.48	7.53	-11.62	1	6	0	63	407.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	7.63	-32.8	2	6	1	64	408.448	4	↓ MOL2 SDF SMILES Flexibase

19451274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-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)	2.48	7.96	-13.83	1	6	0	63	407.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8.05	-32.67	2	6	1	64	408.448	4	↓ MOL2 SDF SMILES Flexibase

19451276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]p 4-[(2S)-2-[(5S,7R)-5-isopropyl-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)	2.05	9.24	-25.41	1	7	0	72	437.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	9.32	-36.26	2	7	1	73	438.474	4	↓ MOL2 SDF SMILES Flexibase

19451278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]p 4-[(2R)-2-[(5S,7R)-5-isopropyl-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)	2.05	8.55	-28.82	1	7	0	72	437.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	8.67	-52.46	2	7	1	73	438.474	4	↓ MOL2 SDF SMILES Flexibase

19451280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-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)	2.87	7.89	-17.09	1	7	0	68	410.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	7.97	-32.52	2	7	1	69	411.452	4	↓ MOL2 SDF SMILES Flexibase

19451282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-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)	2.87	7.92	-15.79	1	7	0	68	410.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	8	-30.67	2	7	1	69	411.452	4	↓ MOL2 SDF SMILES Flexibase

19451284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-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)	2.09	7.69	-15.65	1	7	0	68	410.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	7.78	-30.36	2	7	1	69	411.452	4	↓ MOL2 SDF SMILES Flexibase

19451286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-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)	2.09	7.79	-15.62	1	7	0	68	410.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	7.89	-30.76	2	7	1	69	411.452	4	↓ MOL2 SDF SMILES Flexibase

19451288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2S)-2-[(5S,7R)-5-isopropyl-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)	3.35	7.9	-14.5	1	6	0	63	413.469	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	8	-27.35	2	6	1	64	414.477	4	↓ MOL2 SDF SMILES Flexibase

19451290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[(5S,7R)-5-isopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyr [(2R)-2-[(5S,7R)-5-isopropyl-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)	3.35	7.99	-15.11	1	6	0	63	413.469	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	8.08	-27.06	2	6	1	64	414.477	4	↓ MOL2 SDF SMILES Flexibase

19451292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-2-[(2S)-1-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl (5S,7R)-5-isopropyl-2-[(2S)-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)	3.64	9.25	-34.24	2	5	1	44	387.47	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.92	-8.98	1	5	0	42	386.462	5	↓ MOL2 SDF SMILES Flexibase

19451294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-isopropyl-2-[(2R)-1-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl (5S,7R)-5-isopropyl-2-[(2R)-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)	3.64	8.64	-38.23	2	5	1	44	387.47	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.29	-7.8	1	5	0	42	386.462	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4677
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 = 4677 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4677&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": "4677"        

    });
</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