UCSF

ZINC01846642

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 16 Yes

Popular Name: ISOBERGAPTEN ISOBERGAPTEN

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CAS Numbers: 482-48-4 , CAS# 482-48-4 , [482-48-4]

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) 2.28 5.66 -11.15 0 4 0 53 216.192 1 ↓

Vendor Notes

Note Type Comments Provided By
M.P 222C Indofine
MP 222o C Indofine
SOLUBILITY Soluble in ; Toluene:Ethylformiate:Formic acid (5:4:1) Indofine
SOLUBILITY Soluble in Toluene:ethylformiate:formic acid (5:4:1) Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80852-2-O A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other Other 7720 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 7720 0.45 Functional ≤ 10μM

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

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