UCSF

ZINC03806262

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 19 Yes

Popular Name: Pentostatin Pentostatin

Find On: PubMed — Wikipedia — Google

CAS Number: 53910-25-1

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) -2.08 -3.94 -19.13 4 8 0 112 268.273 2 ↓
Mid Mid (pH 6-8) -2.08 -3.46 -31.4 5 8 1 113 269.281 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.07e+01 g/l DrugBank-approved

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 250 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_HUMAN P00813 Adenosine Deaminase, Human 0.1 0.74 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 0.1 0.74 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 0.1 0.74 Binding ≤ 10μM
ADA_HUMAN P00813 Adenosine Deaminase, Human 0.1 0.74 Binding ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 1900 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine salvage

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