UCSF

ZINC29206457

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 11th, 2009 28 Yes

Popular Name: N4-(1-benzylindazol-5-yl)pyrido[3,4-d]pyrimidine-4,6-diamine N4-(1-benzylindazol-5-yl)pyrido[…

Find On: PubMed — Wikipedia — Google

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) 3.71 9.58 -16.28 3 7 0 95 367.416 4 ↓

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 27 0.38 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 97 0.35 Functional ≤ 10μM
Z80904-1-O HB4a (cluster #1 Of 1), Other Other 97 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERBB2_RAT P06494 Receptor Protein-tyrosine Kinase ErbB-2, Rat 27 0.38 Binding ≤ 1μM
ERBB2_RAT P06494 Receptor Protein-tyrosine Kinase ErbB-2, Rat 27 0.38 Binding ≤ 10μM
Z80904 Z80904 HB4a 97 0.35 Functional ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 97 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

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