UCSF

ZINC04097661

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 44 No

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) 8.80 15.42 -14.4 3 7 0 105 622.928 25

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUOX2-1-E Thyroid Oxidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.29 Binding ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other Other 0 0.00 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 1 0.29 Functional ≤ 10μM
Z80583-5-O Vero (Kidney Cells) (cluster #5 Of 7), Other Other 16 0.25 Functional ≤ 10μM
Z81247-3-O HeLa (Cervical Adenocarcinoma Cells) (cluster #3 Of 9), Other Other 10 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 0.59 0.29 Binding ≤ 1μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 0.59 0.29 Binding ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 9.7 0.25 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 0.25 0.31 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.5 0.30 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 16 0.25 Functional ≤ 10μM

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