UCSF
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Analogs

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Popular Name: 4-(4-(3-(Pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)benzamide 4-(4-(3-(Pyridin-2-yl)-1H-pyrazo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 7280 0.22 Binding ≤ 10μM
TGFB1-1-E Transforming Growth Factor Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 446 0.28 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.34 Binding ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 93 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 18 0.34 Binding ≤ 1μM
TGFB1_HUMAN P01137 Transforming Growth Factor Beta-1, Human 446 0.28 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 7280 0.22 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 18 0.34 Binding ≤ 10μM
TGFB1_HUMAN P01137 Transforming Growth Factor Beta-1, Human 446 0.28 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 93 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) 2.74 8.04 -17.99 2 7 0 93 425.492 5 ↓
Ref Reference (pH 7) 2.74 8.04 -14.3 2 7 0 93 425.492 5 ↓
Lo Low (pH 4.5-6) 2.74 8.24 -41.61 3 7 1 94 426.5 5 ↓

Analogs

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Popular Name: N-methyl-4-[4-[3-(2-pyridyl)-1H-pyrazol-4-yl]-2-pyridyl]-N-tetrahydropyran-4-yl-benzamide N-methyl-4-[4-[3-(2-pyridyl)-1H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 214 0.28 Binding ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 1691 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 214 0.28 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 214 0.28 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1691 0.24 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) 2.51 9.44 -16.13 1 7 0 84 439.519 5 ↓
Lo Low (pH 4.5-6) 2.51 9.64 -43.94 2 7 1 85 440.527 5 ↓

Parameters Provided:

ring.id = 226574
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 = 226574 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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