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Popular Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]urea 1-[4-chloro-3-(trifluoromethyl)p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.27 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 18.4 0.31 Binding ≤ 1μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 180.1 0.27 Binding ≤ 1μM
ABL1_MOUSE P00520 Tyrosine-protein Kinase ABL, Mouse 1 0.36 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 18.4 0.31 Binding ≤ 10μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 180.1 0.27 Binding ≤ 10μM
ABL1_MOUSE P00520 Tyrosine-protein Kinase ABL, Mouse 1 0.36 Binding ≤ 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) 6.01 12.43 -13.73 3 7 0 92 498.896 6 ↓
Lo Low (pH 4.5-6) 6.01 12.9 -45.84 4 7 1 93 499.904 6 ↓

Parameters Provided:

ring.id = 191593
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 = 191593 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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