UCSF

ZINC58548033

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 36 No

Popular Name: 3-[2-[(Z)-[5-(benzenesulfonamido)-2-oxo-indolin-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl 3-[2-[(Z)-[5-(benzenesulfonamido…

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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) 3.17 9.06 -64.89 3 9 -1 152 504.544 7 ↓
Mid Mid (pH 6-8) 3.17 9.07 -115.34 2 9 -2 154 503.536 7 ↓

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 12 0.31 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 156 0.26 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 12 0.31 Binding ≤ 1μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 156 0.26 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 12 0.31 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 156 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
Mitotic Prometaphase
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
Separation of Sister Chromatids

Rings

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

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