UCSF

ZINC13545663

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 19 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) -0.93 -3.53 -13.68 5 8 0 127 266.257 2
Lo Low (pH 4.5-6) -0.93 -3.27 -34.72 6 8 1 128 267.265 2
Lo Low (pH 4.5-6) -0.93 -6.99 -31.97 6 8 1 128 267.265 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 500 0.46 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 60 0.53 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 68 0.53 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 2 0.64 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 400 0.47 Functional ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 40 0.55 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80945 Z80945 HEp-2 (Laryngeal Carcinoma Cells) 2 0.64 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 400 0.47 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 60 0.53 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 500 0.46 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 43 0.54 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 40 0.55 ADME/T ≤ 10μM

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