UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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…

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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 (Ų) 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 ↓
Lo Low (pH 4.5-6) 2.93 6.56 -39.42 4 8 1 121 480.352 6 ↓

Analogs

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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…

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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 (Ų) 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 ↓
Lo Low (pH 4.5-6) 3.68 10.35 -56.43 2 8 0 118 480.328 6 ↓

Analogs

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

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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 (Ų) 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 ↓
Lo Low (pH 4.5-6) 4.13 9.7 -32.77 2 6 1 78 437.327 5 ↓

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 (Ų) 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 ↓
Lo Low (pH 4.5-6) 3.87 10.1 -36.85 2 7 1 102 462.337 5 ↓

Parameters Provided:

ring.id = 188540
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 = 188540 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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