UCSF

ZINC01957909

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 24 No

Popular Name: IPA-3 IPA-3

Find On: PubMed — Wikipedia — Google

CAS Number: 42521-82-4

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) 6.19 8.89 -11.6 2 2 0 40 350.464 3 ↓
Hi High (pH 8-9.5) 6.19 9.63 -54.92 1 2 -1 43 349.456 3 ↓

Vendor Notes

Note Type Comments Provided By
Target PAK Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-21-O Plasmodium Falciparum (cluster #21 Of 22), Other Other 7200 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 6600 0.30 Functional ≤ 10μM

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

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