UCSF
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Analogs

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Popular Name: N-[4-[4-amino-1-[1-(1-methyl-4-piperidyl)-4-piperidyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro N-[4-[4-amino-1-[1-(1-methyl-4-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 15 0.27 Binding ≤ 10μM
IGF1R-1-E Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 108 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 108 0.24 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 14.5 0.27 Binding ≤ 1μM
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 108 0.24 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 14.5 0.27 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) 4.74 11.31 -45.44 4 10 1 115 559.098 5 ↓
Lo Low (pH 4.5-6) 4.74 13.52 -112.76 5 10 2 117 560.106 5 ↓

Analogs

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Popular Name: N-[4-[4-amino-1-[1-[1-(3-methoxypropyl)-4-piperidyl]-4-piperidyl]pyrazolo[3,4-d]pyrimidin-3-yl]pheny N-[4-[4-amino-1-[1-[1-(3-methoxy…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 14 0.25 Binding ≤ 10μM
IGF1R-1-E Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 283 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 283 0.21 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 13.8 0.25 Binding ≤ 1μM
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 283 0.21 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 13.8 0.25 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) 5.00 11.79 -48.2 4 11 1 125 617.178 9 ↓
Lo Low (pH 4.5-6) 5.00 14 -118.4 5 11 2 126 618.186 9 ↓

Analogs

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Popular Name: N-[4-[4-amino-1-[1-(1-isopropyl-4-piperidyl)-4-piperidyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chl N-[4-[4-amino-1-[1-(1-isopropyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 15 0.26 Binding ≤ 10μM
IGF1R-1-E Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 115 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 115 0.23 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 15.1 0.26 Binding ≤ 1μM
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 115 0.23 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 15.1 0.26 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) 5.42 12.5 -43.07 4 10 1 115 587.152 6 ↓
Lo Low (pH 4.5-6) 5.42 14.7 -112.98 5 10 2 117 588.16 6 ↓

Parameters Provided:

ring.id = 369646
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 = 369646 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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