UCSF

ZINC27559254

Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2009 17 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) 1.20 3.78 -29.97 1 5 0 73 229.239 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80018-2-O A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other Other 7900 0.42 Functional ≤ 10μM
Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 9600 0.41 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3600 0.45 Functional ≤ 10μM
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 10000 0.41 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 9600 0.41 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 5600 0.43 Functional ≤ 10μM
Z81017-3-O WiDr (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 9000 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80018 Z80018 A-375 (Malignant Melanoma Cells) 7900 0.42 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5600 0.43 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 7900 0.42 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3200 0.45 Functional ≤ 10μM
Z80354 Z80354 OVCAR-3 (Ovarian Adenocarcinoma Cells) 10000 0.41 Functional ≤ 10μM
Z80433 Z80433 RPMI-8226 (Multiple Myeloma Cells) 8700 0.42 Functional ≤ 10μM
Z81017 Z81017 WiDr (Colon Adenocarcinoma Cells) 3300 0.45 Functional ≤ 10μM

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