UCSF

ZINC03814318

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 20 No

Popular Name: clitocine clitocine

Find On: PubMed — Wikipedia — Google

CAS Number: 105798-74-1

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) -1.45 -11.91 -11.97 6 11 0 179 287.232 4 ↓
Lo Low (pH 4.5-6) -1.27 -11.74 -37.15 6 11 1 182 287.232 3 ↓

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 2000 0.40 Binding ≤ 10μM
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_RAT Q64640 Adenosine Kinase, Rat 2000 0.40 Binding ≤ 10μM
ADK_HUMAN P55263 Adenosine Kinase, Human 2500 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine salvage

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

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