UCSF

ZINC15018332

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 23 No

Popular Name: (3E)-5-iodo-3-(8-quinolylhydrazono)indolin-2-one (3E)-5-iodo-3-(8-quinolylhydrazo…

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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) 5.20 5.1 -14.53 2 5 0 74 414.206 2 ↓
Hi High (pH 8-9.5) 5.20 5.89 -55.98 1 5 -1 76 413.198 2 ↓
Hi High (pH 8-9.5) 4.47 5.01 -53.3 1 5 -1 73 413.198 2 ↓
Hi High (pH 8-9.5) 4.47 5.28 -54.17 1 5 -1 73 413.198 2 ↓
Lo Low (pH 4.5-6) 3.84 7.52 -82.1 4 5 2 69 416.222 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80852-3-O A-431 (Epidermoid Carcinoma Cells) (cluster #3 Of 3), Other Other 1000 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 1000 0.37 Functional ≤ 10μM

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

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