UCSF

ZINC13679918

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 27 Yes

Popular Name: 8-(2-iodo-5-methoxy-phenyl)sulfanyl-9-[2-(isobutylamino)ethyl]purin-6-amine 8-(2-iodo-5-methoxy-phenyl)sulfa…

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Download: MOL2 SDF SMILES Flexibase

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) 4.38 9.56 -46.42 4 7 1 95 499.402 8 ↓
Lo Low (pH 4.5-6) 4.38 9.81 -105.29 5 7 2 97 500.41 8 ↓
Lo Low (pH 4.5-6) 4.38 5.46 -90.52 5 7 2 97 500.41 8 ↓

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 100 0.36 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 200 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 100 0.36 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 100 0.36 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 200 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Constitutive PI3K/AKT Signaling in Cancer
Downregulation of ERBB2:ERBB3 signaling
GRB2 events in ERBB2 signaling
GRB7 events in ERBB2 signaling
PI3K events in ERBB2 signaling
PIP3 activates AKT signaling
PLCG1 events in ERBB2 signaling
Sema4D induced cell migration and growth-cone collapse
SHC1 events in ERBB2 signaling
Signaling by ERBB2

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.