UCSF

ZINC28637323

Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2009 33 Yes

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) 3.51 7.31 -19.95 3 9 0 104 488.017 8
Mid Mid (pH 6-8) 3.51 7.97 -38.05 4 9 1 106 489.025 8
Mid Mid (pH 6-8) 3.51 9.65 -64.16 4 9 1 105 489.025 8
Lo Low (pH 4.5-6) 3.51 10.31 -104.93 5 9 2 107 490.033 8

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 1 0.38 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 25 0.32 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 180 0.29 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 47 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 1 0.38 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 47 0.31 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 25 0.32 Functional ≤ 10μM
Z81017 Z81017 WiDr (Colon Adenocarcinoma Cells) 180 0.29 Functional ≤ 10μM

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