UCSF

ZINC12428663

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 15th, 2008 34 No

Popular Name: 3-[5-[(E)-[[5-[(4-fluorophenyl)amino]-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-yl]hydrazono]methyl]-2-furyl 3-[5-[(E)-[[5-[(4-fluorophenyl)a…

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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) 5.25 1.17 -82.72 2 11 -1 154 458.389 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80933-1-O HEY (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 7000 0.21 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 8000 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80933 Z80933 HEY (Ovarian Carcinoma Cells) 7000 0.21 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 8000 0.21 Functional ≤ 10μM

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

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