UCSF

ZINC13673094

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 23 Yes

Popular Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-yl)purin-9-yl]tetrahydrofuran-3,4-diol (2R,3S,4R,5R)-2-(hydroxymethyl)-…

Find On: PubMed — Wikipedia — Google

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) -0.75 -1.65 -18.98 4 9 0 129 317.305 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1030 0.36 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 3200 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 1030 0.36 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 3200 0.33 Functional ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.