UCSF

ZINC28873129

Substance Information

In ZINC since Heavy atoms Benign functionality
March 8th, 2009 21 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) 2.85 9.52 -12.56 0 4 0 48 309.431 5
Hi High (pH 8-9.5) 2.85 9.99 -43.36 0 4 -1 48 308.423 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 3210 0.37 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2060 0.38 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 4040 0.36 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 3360 0.36 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 1450 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 1450 0.39 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 3210 0.37 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 2060 0.38 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 4040 0.36 Functional ≤ 10μM
Z80559 Z80559 U251 3360 0.36 Functional ≤ 10μM

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