UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-methyl-6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4 1-methyl-6-[4-[3-(4-methylpipera…

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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 468 0.27 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 468 0.27 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 106 0.30 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 468 0.27 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 106 0.30 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) 3.36 10.87 -54.6 1 7 1 71 459.496 7 ↓
Hi High (pH 8-9.5) 3.36 8.5 -22.19 0 7 0 70 458.488 7 ↓

Analogs

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Popular Name: 6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1-methyl-imidazo[4,5-c]pyridine-4 6-[4-[3-(4-ethylpiperazin-1-yl)p…

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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 331 0.27 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 331 0.27 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 63 0.30 Binding ≤ 1μM
CATS_MOUSE O70370 Cathepsin S, Mouse 2.6 0.35 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 331 0.27 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 63 0.30 Binding ≤ 10μM
CATS_MOUSE O70370 Cathepsin S, Mouse 2.6 0.35 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) 3.73 11.55 -53.36 1 7 1 71 473.523 8 ↓
Hi High (pH 8-9.5) 3.73 9.27 -21.97 0 7 0 70 472.515 8 ↓

Analogs

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Popular Name: [1-methyl-6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridin-4 [1-methyl-6-[4-[3-(4-methylpiper…

Find On: PubMed — Wikipedia — Google

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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) 3.19 9.48 -50.92 2 7 1 71 461.512 8 ↓
Hi High (pH 8-9.5) 3.19 7.11 -19.22 1 7 0 70 460.504 8 ↓

Parameters Provided:

ring.id = 188582
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 = 188582 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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