UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methyl-pyrimidin-5-yl]-2-methyl-N-(2-morpho (E)-3-[4-[3-chloro-4-[(3-fluorop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 28 0.28 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 81 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 28 0.28 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 81 0.26 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 28 0.28 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 81 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) 4.97 10.43 -13.66 2 8 0 89 540.039 10 ↓
Mid Mid (pH 6-8) 4.97 12.7 -50.93 3 8 1 90 541.047 10 ↓

Analogs

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Popular Name: (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methyl-pyrimidin-5-yl]-2-fluoro-N-(2-morpho (Z)-3-[4-[3-chloro-4-[(3-fluorop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.29 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 78 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 18 0.29 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 78 0.26 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 18 0.29 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 78 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) 4.45 10.06 -12.3 2 8 0 89 544.002 10 ↓
Mid Mid (pH 6-8) 4.45 12.33 -49.73 3 8 1 90 545.01 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methyl-pyrimidin-5-yl]-N-(2-morpholinoethyl (E)-3-[4-[3-chloro-4-[(3-fluorop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 114 0.26 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 318 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 114 0.26 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 318 0.25 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 114 0.26 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 318 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) 4.42 10.01 -13.97 2 8 0 89 526.012 10 ↓
Mid Mid (pH 6-8) 4.42 12.28 -50.6 3 8 1 90 527.02 10 ↓

Parameters Provided:

ring.id = 476796
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 = 476796 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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