UCSF

ZINC11616973

Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2008 32 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) 2.90 -2.75 -59.24 3 7 1 98 434.516 5
Lo Low (pH 4.5-6) 2.90 -2.71 -112.07 4 7 2 99 435.524 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80012-1-O A 172 (Glioblastoma Cells) (cluster #1 Of 1), Other Other 167 0.30 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 276 0.29 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 460 0.28 Functional ≤ 10μM
Z80751-1-O Caov-3 Cell Line (cluster #1 Of 1), Other Other 41 0.32 Functional ≤ 10μM
Z81080-1-O KATO-III Cell Line (cluster #1 Of 1), Other Other 623 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80012 Z80012 A 172 (Glioblastoma Cells) 110 0.30 Functional ≤ 10μM
Z80751 Z80751 Caov-3 Cell Line 4 0.37 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 110 0.30 Functional ≤ 10μM
Z81080 Z81080 KATO-III Cell Line 40 0.32 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 130 0.30 Functional ≤ 10μM

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