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

33818136

Analogs

1699630

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(6-amino-2,3-diphenyl-pyrido[2,3-b]pyrazin-8-yl)amino]methyl]-N-ethyl-benzenesulfonamide 4-[[(6-amino-2,3-diphenyl-pyrido…

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	7.74	-39.45	5	8	1	124	511.631	8	↓ MOL2 SDF SMILES Flexibase

34894475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: D 106669 D 106669

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)	3.62	6.56	-23.81	3	7	0	92	322.372	4	↓ MOL2 SDF SMILES Flexibase

57986197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]pyrido[2,3-b]pyrazin-6-amine N-[(3-chlorophenyl)methyl]pyrido…

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)	3.09	5.97	-12.92	1	4	0	51	270.723	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	6.44	-33.42	2	4	1	52	271.731	3	↓ MOL2 SDF SMILES Flexibase

57994704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[(2S)-1-pyrido[2,3-b]pyrazin-6-ylpyrrolidin-2-yl]isoxazole 5-methyl-3-[(2S)-1-pyrido[2,3-b]…

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)	2.21	6.01	-18.29	0	6	0	68	281.319	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	6.41	-28.91	1	6	1	69	282.327	2	↓ MOL2 SDF SMILES Flexibase

57994706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[(2R)-1-pyrido[2,3-b]pyrazin-6-ylpyrrolidin-2-yl]isoxazole 5-methyl-3-[(2R)-1-pyrido[2,3-b]…

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)	2.21	6.03	-19.2	0	6	0	68	281.319	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	6.41	-28.98	1	6	1	69	282.327	2	↓ MOL2 SDF SMILES Flexibase

58310987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(3-methyl-2-pyridyl)-1-pyrido[2,3-b]pyrazin-6-yl-piperidine-3-carboxamide (3R)-N-(3-methyl-2-pyridyl)-1-py…

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)	2.36	7.96	-24.35	1	7	0	84	348.41	3	↓ MOL2 SDF SMILES Flexibase

58310990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(3-methyl-2-pyridyl)-1-pyrido[2,3-b]pyrazin-6-yl-piperidine-3-carboxamide (3S)-N-(3-methyl-2-pyridyl)-1-py…

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)	2.36	7.96	-24.3	1	7	0	84	348.41	3	↓ MOL2 SDF SMILES Flexibase

58342327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl-(4-pyrido[2,3-b]pyrazin-6-ylpiperazin-1-yl)methanone p-tolyl-(4-pyrido[2,3-b]pyrazin-…

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)	2.18	7.88	-18.49	0	6	0	62	333.395	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	8.21	-38.28	1	6	1	63	334.403	2	↓ MOL2 SDF SMILES Flexibase

58344236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrido[2,3-b]pyrazine 6-[(3S)-3-pyrrolidin-1-ylpyrroli…

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)	1.83	7.08	-49.86	1	5	1	46	270.36	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	4.68	-11.5	0	5	0	45	269.352	2	↓ MOL2 SDF SMILES Flexibase

58344237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrido[2,3-b]pyrazine 6-[(3R)-3-pyrrolidin-1-ylpyrroli…

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)	1.83	7.13	-49.52	1	5	1	46	270.36	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	4.74	-11.36	0	5	0	45	269.352	2	↓ MOL2 SDF SMILES Flexibase

58344285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(2-pyridylmethoxy)phenyl]methyl]pyrido[2,3-b]pyrazin-6-amine N-[[3-(2-pyridylmethoxy)phenyl]m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	7.04	-15.8	1	6	0	73	343.39	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	7.52	-35.24	2	6	1	74	344.398	6	↓ MOL2 SDF SMILES Flexibase

58534241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)pyrido[2,3-b]pyrazin 1-(5-tert-butyl-2-phenyl-pyrazol…

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)	5.72	14.52	-56.46	3	11	1	115	596.691	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	12.16	-18.45	2	11	0	113	595.683	7	↓ MOL2 SDF SMILES Flexibase

58537963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b]pyrazin-8-yl 1-[2-fluoro-5-(trifluoromethyl)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)	6.86	7.65	-56.83	2	8	-1	112	576.408	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.86	8.1	-52.34	3	8	0	113	577.416	6	↓ MOL2 SDF SMILES Flexibase

58538038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)pyrido[2,3-b]pyrazin-8-yl]oxy-phenyl]-3-[2-fluoro-5-(triflu 1-[2-fluoro-4-[3-(4-methylpipera…

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)	4.92	10.9	-52.97	3	9	1	97	560.507	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.92	8.55	-15.58	2	9	0	96	559.499	6	↓ MOL2 SDF SMILES Flexibase

58538043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-[4-[3-(dimethylamino)pyrido[2,3-b]pyrazin-8-yl]oxy-2-fluoro 1-(5-tert-butyl-2-phenyl-pyrazol…

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)	5.83	12.76	-18.91	2	10	0	110	540.603	7	↓ MOL2 SDF SMILES Flexibase

58538113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(trifluoromethyl)-6-[8-[[5-(trifluoromethyl)-2-pyridyl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3- 5-(trifluoromethyl)-6-[8-[[5-(tr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-2-E	Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic	Eukaryotes	2400	0.23	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	5900	0.22	Binding ≤ 10μM
TRPV1-1-E	Vanilloid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2500	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	5900	0.22	Binding ≤ 10μM
AOFA_HUMAN	P21397	Monoamine Oxidase A, Human	2400	0.23	Binding ≤ 10μM
TRPV1_HUMAN	Q8NER1	Vanilloid Receptor, Human	0.8	0.37	Functional ≤ 10μM
TRPV1_RAT	O35433	Vanilloid Receptor, Rat	1.3	0.37	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.93	6.11	-19.18	3	8	0	120	479.344	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	6.56	-39.42	4	8	1	121	480.352	6	↓ MOL2 SDF SMILES Flexibase

58538213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-4-[3-(methylamino)pyrido[2,3-b]pyrazin-8-yl]oxy-phenyl]-3-[2-fluoro-5-(trifluoromethyl)p 1-[2-fluoro-4-[3-(methylamino)py…

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)	4.78	7.07	-16.31	3	8	0	101	490.392	6	↓ MOL2 SDF SMILES Flexibase

58538340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3-amino-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]-1-naphthyl]-3-(5-tert-butyl-2-phenyl-pyrazol- 1-[4-[(3-amino-2-oxo-1H-pyrido[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)	6.14	9.45	-47.05	5	11	0	157	560.618	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.14	8.99	-58.94	4	11	-1	156	559.61	6	↓ MOL2 SDF SMILES Flexibase

58538387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-4-(3-morpholinopyrido[2,3-b]pyrazin-8-yl)oxy-phenyl]-3-[2-fluoro-5-(trifluoromethyl)phen 1-[2-fluoro-4-(3-morpholinopyrid…

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)	4.87	8.6	-16.31	2	9	0	102	546.456	6	↓ MOL2 SDF SMILES Flexibase

58538423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(trifluoromethyl)-6-[8-[[5-(trifluoromethyl)-2-pyridyl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3- 5-(trifluoromethyl)-6-[8-[[5-(tr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPV1-1-E	Vanilloid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	27	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPV1_HUMAN	Q8NER1	Vanilloid Receptor, Human	27	0.31	Functional ≤ 10μM

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)	3.68	9.9	-46.13	1	8	-1	117	479.32	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	10.35	-56.43	2	8	0	118	480.328	6	↓ MOL2 SDF SMILES Flexibase

58538453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methylsulfanyl-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ox 1-[2-fluoro-5-(trifluoromethyl)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)	4.97	5.45	-44.85	3	8	0	113	505.453	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.97	5	-52.49	2	8	-1	112	504.445	6	↓ MOL2 SDF SMILES Flexibase

58538470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-[2-fluoro-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl 1-(5-tert-butyl-2-phenyl-pyrazol…

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)	5.51	7.73	-53.2	2	10	-1	130	512.525	6	↓ MOL2 SDF SMILES Flexibase

58538474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[3-(dimethylamino)pyrido[2,3-b]pyrazin-8-yl]oxy-2-fluoro-phenyl]-3-[2-fluoro-5-(trifluoromethyl 1-[4-[3-(dimethylamino)pyrido[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)	5.03	9.04	-16.53	2	8	0	92	504.419	6	↓ MOL2 SDF SMILES Flexibase

58540777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3-amino-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]-1-naphthyl]-3-[2-fluoro-5-(trifluoromethyl)ph 1-[4-[(3-amino-2-oxo-1H-pyrido[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)	5.33	5.8	-44.23	5	9	0	139	524.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.33	5.34	-58.08	4	9	-1	138	523.426	5	↓ MOL2 SDF SMILES Flexibase

58540785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3-amino-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluoro-phenyl]-3-[2-fluoro-5-(trifluorometh 1-[4-[(3-amino-2-oxo-1H-pyrido[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)	4.31	2.94	-51	4	9	-1	138	491.356	5	↓ MOL2 SDF SMILES Flexibase

58540796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]-1-naphthyl]ure 1-[2-fluoro-5-(trifluoromethyl)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)	5.72	6.89	-49.39	3	8	0	113	509.419	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	6.44	-58.85	2	8	-1	112	508.411	5	↓ MOL2 SDF SMILES Flexibase

58540976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-4-[(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluorometh 1-[2-fluoro-4-[(3-methyl-2-oxo-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)	4.93	4.77	-52.29	2	8	-1	112	490.368	5	↓ MOL2 SDF SMILES Flexibase

58541093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-tert-butyl-N-[3-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]benzamide 3-tert-butyl-N-[3-[(2-oxo-1H-pyr…

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)	4.97	6.31	-55.24	2	7	0	101	414.465	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.97	5.87	-65.95	1	7	-1	100	413.457	5	↓ MOL2 SDF SMILES Flexibase

58541116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl 1-[4-chloro-3-(trifluoromethyl)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)	5.22	4.34	-51.53	2	8	-1	112	492.796	5	↓ MOL2 SDF SMILES Flexibase

58541127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea 1-[5-tert-butyl-2-(p-tolyl)pyraz…

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)	5.87	8.78	-51.97	3	10	0	131	509.57	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.87	8.33	-59.1	2	10	-1	130	508.562	6	↓ MOL2 SDF SMILES Flexibase

58541152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)o 1-(5-tert-butyl-2-phenyl-pyrazol…

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)	5.73	8.4	-54.16	2	10	-1	130	526.552	6	↓ MOL2 SDF SMILES Flexibase

58541218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-2-methyl-pyrazol-3-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl 1-(5-tert-butyl-2-methyl-pyrazol…

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)	4.24	4.12	-54.33	2	10	-1	130	450.454	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	4.16	-70.47	3	10	0	131	451.462	5	↓ MOL2 SDF SMILES Flexibase

58541272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-[2-methylsulfanyl-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ox 1-(5-tert-butyl-2-phenyl-pyrazol…

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	9.23	-45.95	3	10	0	131	541.637	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.78	8.78	-54.14	2	10	-1	130	540.629	7	↓ MOL2 SDF SMILES Flexibase

58541317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2-amino-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluoro-phenyl]-3-[2-fluoro-5-(trifluorometh 1-[4-[(2-amino-3-oxo-4H-pyrido[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)	4.31	2.91	-50.99	4	9	-1	138	491.356	5	↓ MOL2 SDF SMILES Flexibase

58541474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(trifluoromethyl)-2-pyridyl]-N-[5-(trifluoromethyl)-2-pyridyl]pyrido[2,3-b]pyrazin-8-amine 3-[3-(trifluoromethyl)-2-pyridyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPV1-1-E	Vanilloid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPV1_HUMAN	Q8NER1	Vanilloid Receptor, Human	0.2	0.44	Functional ≤ 10μM

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)	4.13	9.24	-15.18	1	6	0	76	436.319	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	9.7	-32.77	2	6	1	78	437.327	5	↓ MOL2 SDF SMILES Flexibase

58541478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3-amino-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluoro-phenyl]-3-[5-tert-butyl-2-(p-tolyl)p 1-[4-[(3-amino-2-oxo-1H-pyrido[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)	5.57	7.29	-52.29	4	11	-1	156	541.567	6	↓ MOL2 SDF SMILES Flexibase

58541660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methylsulfanyl-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ox 1-[4-chloro-3-(trifluoromethyl)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)	5.49	5.79	-45.57	3	8	0	113	521.908	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.49	5.34	-51.62	2	8	-1	112	520.9	6	↓ MOL2 SDF SMILES Flexibase

58541832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]-1-nap 1-[2-fluoro-5-(trifluoromethyl)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)	5.95	7.56	-48.95	3	8	0	113	523.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.95	7.12	-59.46	2	8	-1	112	522.438	5	↓ MOL2 SDF SMILES Flexibase

58548548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl 1-[2-fluoro-4-[(2-oxo-1H-pyrido[…

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)	4.70	4.04	-51.43	2	8	-1	112	476.341	5	↓ MOL2 SDF SMILES Flexibase

58554813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]-3-(trifluoromethoxy)benzamide N-[3-[(2-oxo-1H-pyrido[2,3-b]pyr…

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)	4.23	3.82	-53	2	8	0	111	442.353	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	3.37	-64.51	1	8	-1	109	441.345	6	↓ MOL2 SDF SMILES Flexibase

58559041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-2-phenyl-pyrazol-3-yl)-3-[3-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea 1-(5-tert-butyl-2-phenyl-pyrazol…

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)	5.39	8.12	-50.85	3	10	0	131	495.543	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.39	7.68	-63.96	2	10	-1	130	494.535	6	↓ MOL2 SDF SMILES Flexibase

58563636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea 1-[2-fluoro-5-(trifluoromethyl)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)	4.61	4.3	-48.38	3	8	0	113	459.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	3.85	-56.98	2	8	-1	112	458.351	5	↓ MOL2 SDF SMILES Flexibase

58563664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea 1-[2-fluoro-5-(trifluoromethyl)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)	4.59	4.43	-44.09	3	8	0	113	459.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	3.98	-51.45	2	8	-1	112	458.351	5	↓ MOL2 SDF SMILES Flexibase

58563756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2-amino-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]-1-naphthyl]-3-[2-fluoro-5-(trifluoromethyl)ph 1-[4-[(2-amino-3-oxo-4H-pyrido[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)	5.33	5.31	-58.52	4	9	-1	138	523.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.87	6.72	-31.45	5	9	0	135	524.434	5	↓ MOL2 SDF SMILES Flexibase

58563904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-tert-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[3-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea 1-[5-tert-butyl-2-(p-tolyl)pyraz…

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)	5.84	8.79	-50.48	3	10	0	131	509.57	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.84	8.34	-63.51	2	10	-1	130	508.562	6	↓ MOL2 SDF SMILES Flexibase

58564005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(trifluoromethyl)-6-[8-[[5-(trifluoromethyl)-2-pyridyl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3- 5-(trifluoromethyl)-6-[8-[[5-(tr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPV1-1-E	Vanilloid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	15	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TRPV1_HUMAN	Q8NER1	Vanilloid Receptor, Human	15	0.33	Functional ≤ 10μM

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)	3.87	9.65	-14.23	1	7	0	100	461.329	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	10.1	-36.85	2	7	1	102	462.337	5	↓ MOL2 SDF SMILES Flexibase

58568419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl 1-[4-chloro-3-(trifluoromethyl)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)	5.22	4.34	-51.01	2	8	-1	112	492.796	5	↓ MOL2 SDF SMILES Flexibase

58568447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea 1-[4-chloro-3-(trifluoromethyl)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)	5.13	4.64	-48.87	3	8	0	113	475.814	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	4.2	-56.12	2	8	-1	112	474.806	5	↓ MOL2 SDF SMILES Flexibase

58568869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[3-oxo-2-(trifluoromethyl)-4H-pyrido[2,3-b]pyrazin-8-yl 1-[2-fluoro-5-(trifluoromethyl)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)	6.86	7.65	-57.36	2	8	-1	112	576.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.40	8.9	-39.98	3	8	0	109	577.416	6	↓ MOL2 SDF SMILES Flexibase

60320128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-isobutyl-4-piperidyl)pyrido[2,3-b]pyrazin-6-amine N-(1-isobutyl-4-piperidyl)pyrido…

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)	2.58	6.97	-49.53	2	5	1	55	286.403	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13788
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 = 13788 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13788&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": "13788"        

    });
</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