UCSF

ZINC01106927

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2004 25 No

Popular Name: (4S)-2-amino-4-(3-bromo-4,5-dimethoxy-phenyl)-7-hydroxy-4H-chromene-3-carbonitrile (4S)-2-amino-4-(3-bromo-4,5-dime…

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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) 2.82 -1.56 -10.89 3 6 0 97 403.232 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 130 0.39 Functional ≤ 10μM
Z80877-2-O NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other Other 210 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80877 Z80877 NCI-H1299 (Non-small Cell Lung Carcinoma) 210 0.37 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 130 0.39 Functional ≤ 10μM

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

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