UCSF

ZINC16947784

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 11th, 2008 18 Yes

Popular Name: 4-(4-tert-Butylphenyl)benzonitrile 4-(4-tert-Butylphenyl)benzonitrile

Find On: PubMed — Wikipedia — Google

CAS Number: 192699-51-7

Other Names:

LD-0097

MFCD06802641

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) 5.19 10.62 -5.4 0 1 0 24 235.33 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KIF11-2-E Kinesin-like Protein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1470 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 1470 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Kinesins
MHC class II antigen presentation

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

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