UCSF

ZINC29318743

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 12th, 2009 22 Yes

Popular Name: N-acridin-9-ylhexane-1,6-diamine N-acridin-9-ylhexane-1,6-diamine

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) 3.91 7.74 -75.77 5 3 2 54 295.43 7 ↓
Hi High (pH 8-9.5) 3.91 7.36 -51.05 4 3 1 53 294.422 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US6072046; WO2000012523A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 600 0.40 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other Other 790 0.39 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 430 0.41 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 790 0.39 ADME/T ≤ 10μM

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