UCSF

ZINC03069473

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2004 16 No

Popular Name: 2-[(N'E)-N'-(3-fluorobenzylidene)hydrazino]-2-thiazolin-4-one 2-[(N'E)-N'-(3-fluorobenzylidene…

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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) 1.82 4.18 -19.24 1 4 0 54 237.259 3 ↓
Mid Mid (pH 6-8) 1.82 5.27 -34.97 2 4 1 55 238.267 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 7780 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 7780 0.45 Functional ≤ 10μM

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

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