UCSF

ZINC27209993

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 49 No

Popular Name: [ethyl-[2-(4-fluorophenoxy)acetyl]oxy-dioxo-BLAHyl] [ethyl-[2-(4-fluorophenoxy)acety…

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Annotations

Vendors

    None

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) 5.53 18.06 -26.68 0 11 0 132 668.605 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 82 0.20 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 401 0.18 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 95 0.20 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 15 0.22 Functional ≤ 10μM
Z81084-1-O KB VCR R (cluster #1 Of 1), Other Other 295 0.19 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 55 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 15 0.22 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 401 0.18 Functional ≤ 10μM
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 95 0.20 Functional ≤ 10μM
Z80152 Z80152 HCT-8 (Ileocecal Adenocarcinoma) 82 0.20 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 55 0.21 Functional ≤ 10μM
Z81084 Z81084 KB VCR R 295 0.19 Functional ≤ 10μM

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