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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

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Popular Name: 2-cyano-4-(2,2-dimethylpropylamino)-N-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidine- 2-cyano-4-(2,2-dimethylpropylami…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 0.1 0.42 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 0.33 0.40 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 2.5 0.36 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.1 0.42 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 0.33 0.40 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 2.5 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) 2.23 9.46 -44.59 3 8 1 98 450.611 9 ↓
Mid Mid (pH 6-8) 2.23 9.39 -45.1 3 8 1 98 450.611 9 ↓
Mid Mid (pH 6-8) 2.23 6.99 -11.7 2 8 0 97 449.603 9 ↓

Parameters Provided:

ring.id = 139162
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 = 139162 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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