UCSF

ZINC05139146

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 23rd, 2006 23 No

Popular Name: nitralin nitralin

Find On: PubMed — Wikipedia — Google

CAS Number: 4726-14-1

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) 2.44 -0.94 -12.78 0 9 0 129 345.377 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102116-1-O Toxoplasma Gondii RH (cluster #1 Of 2), Other Other 500 0.38 Functional ≤ 10μM
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 4500 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50424 Z50424 Cryptosporidium Parvum 4500 0.33 Functional ≤ 10μM
Z102116 Z102116 Toxoplasma Gondii RH 1600 0.35 Functional ≤ 10μM

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

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