UCSF

ZINC01637602

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 32 Yes

Popular Name: DDATHF DDATHF

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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 -128.41 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 780 0.27 Binding ≤ 10μM
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.30 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 8 0.35 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 1500 0.25 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 31 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PUR2_MOUSE Q64737 GAR Transformylase, Mouse 0.1 0.44 Binding ≤ 1μM
PUR2_HUMAN P22102 GAR Transformylase, Human 130 0.30 Binding ≤ 1μM
PUR2_MOUSE Q64737 GAR Transformylase, Mouse 0.1 0.44 Binding ≤ 10μM
PUR2_HUMAN P22102 GAR Transformylase, Human 130 0.30 Binding ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 130 0.30 Functional ≤ 10μM
PUR2_MOUSE Q64737 GAR Transformylase, Mouse 120 0.30 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1.2 0.39 Functional ≤ 10μM
Z80285 Z80285 MOLT-4 (Acute T-lymphoblastic Leukemia Cells) 1500 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine ribonucleoside monophosphate biosynthesis

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