UCSF

ZINC04658141

Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2005 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) -1.12 -6.04 -128.32 5 11 -2 193 441.444 9

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.32 Binding ≤ 10μM
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.30 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.33 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 59 0.32 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 15 0.34 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 16 0.34 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 18 0.34 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 1500 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PUR2_MOUSE Q64737 GAR Transformylase, Mouse 120 0.30 Binding ≤ 1μM
PUR2_HUMAN P22102 GAR Transformylase, Human 220 0.29 Binding ≤ 1μM
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 30 0.33 Binding ≤ 1μM
PUR2_MOUSE Q64737 GAR Transformylase, Mouse 120 0.30 Binding ≤ 10μM
PUR2_HUMAN P22102 GAR Transformylase, Human 220 0.29 Binding ≤ 10μM
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 30 0.33 Binding ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 16 0.34 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 18 0.34 Functional ≤ 10μM
Z80285 Z80285 MOLT-4 (Acute T-lymphoblastic Leukemia Cells) 1500 0.25 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 59 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
E2F mediated regulation of DNA replication
G1/S-Specific Transcription
Purine ribonucleoside monophosphate biosynthesis
Pyrimidine biosynthesis

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