UCSF

ZINC13816309

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 24 Yes

Popular Name: PQ401 PQ401

Find On: PubMed — Wikipedia — Google

CAS Number: 196868-63-0

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) 4.66 6.69 -29.47 3 5 1 68 342.806 2 ↓
Mid Mid (pH 6-8) 4.48 7.18 -28.99 3 5 1 64 342.806 3 ↓
Mid Mid (pH 6-8) 4.48 6.8 -12.43 2 5 0 63 341.798 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IGF1R-1-E Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.30 Binding ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 390 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 1000 0.35 Binding ≤ 1μM
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 1000 0.35 Binding ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 390 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
IRS-related events triggered by IGF1R
SHC-related events triggered by IGF1R
Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)

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

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