UCSF

ZINC04217594

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 21 Yes

Popular Name: Vengicide Vengicide

Find On: PubMed — Wikipedia — Google

CAS Number: 606-58-6

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) -1.25 -9.07 -13.99 5 9 0 150 291.267 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.43 Binding ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 50 0.49 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 50 0.49 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 400 0.43 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 5 0.55 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 4 0.56 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 10 0.53 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 8000 0.34 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 30 0.50 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 30 0.50 Functional ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 4 0.56 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 310 0.43 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 310 0.43 Binding ≤ 10μM
Z80035 Z80035 B16 (Melanoma Cells) 5 0.55 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 30 0.50 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 400 0.43 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 100 0.47 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 100 0.47 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 100 0.47 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 4 0.56 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine salvage

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