UCSF

ZINC34044610

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 9th, 2009 27 No

Popular Name: (8S)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (8S)-6-amino-8-(7-methoxy-1,3-be…

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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) 2.29 2.88 -14.92 2 8 0 105 366.329 2 ↓
Lo Low (pH 4.5-6) 2.29 3.23 -61.98 3 8 1 107 367.337 2 ↓

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 210 0.35 Functional ≤ 10μM
Z80877-2-O NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other Other 270 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80877 Z80877 NCI-H1299 (Non-small Cell Lung Carcinoma) 270 0.34 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 210 0.35 Functional ≤ 10μM

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