UCSF

ZINC00846684

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2004 40 No

Popular Name: N-[(1R)-2-(2,4-dimethylanilino)-1-(4-hydroxybenzyl)-2-keto-ethyl]-2-(p-anisoylamino)benzamide N-[(1R)-2-(2,4-dimethylanilino)-…

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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) 4.97 -2.2 -16.55 4 8 0 116 537.616 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 5090 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 5090 0.19 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
Regulation of PLK1 Activity at G2/M Transition

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

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