UCSF

ZINC31425025

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 10th, 2009 29 Yes

Popular Name: A33853 A33853

Find On: PubMed — Wikipedia — Google

CAS Number: 80148-45-4

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) 2.70 2.16 -101.92 4 9 0 150 391.339 4 ↓
Mid Mid (pH 6-8) 2.70 3.18 -104.89 3 9 -1 153 390.331 4 ↓
Mid Mid (pH 6-8) 2.70 2.69 -127.35 2 9 -2 151 389.323 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 80 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50459 Z50459 Leishmania Donovani 80 0.34 Functional ≤ 10μM

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

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