UCSF

ZINC22309248

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 14th, 2008 31 Yes

Popular Name: Cdk2InhibitorIV,NU6140 Cdk2InhibitorIV,NU6140

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CAS Number: 444723-13-1

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) 4.32 12.51 -18.59 2 8 0 96 422.533 8 ↓
Lo Low (pH 4.5-6) 4.32 12.89 -37.92 3 8 1 97 423.541 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
E2AK2_HUMAN P19525 Interferon-induced, Double-stranded RNA-activated Protein Kinase, Human 2000 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Inhibition of PKR
ISG15 antiviral mechanism

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

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