UCSF

ZINC18128389

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 2nd, 2008 22 No

Popular Name: DNC007554 DNC007554

Find On: PubMed — Wikipedia — Google

CAS Number: 667463-62-9

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) 3.65 4.04 -29.74 4 5 1 79 357.187 2 ↓
Ref Reference (pH 7) 3.57 5.62 -11.51 2 5 0 74 356.179 2 ↓
Ref Reference (pH 7) 3.57 5.62 -11.52 2 5 0 74 356.179 2 ↓
Ref Reference (pH 7) 3.90 4.51 -27.09 4 5 1 79 357.187 1 ↓
Ref Reference (pH 7) 3.90 4.34 -30.64 4 5 1 79 357.187 1 ↓
Hi High (pH 8-9.5) 4.29 3.83 -122.59 1 5 -2 87 354.163 1 ↓
Hi High (pH 8-9.5) 4.50 4.7 -45.55 2 5 -1 84 355.171 2 ↓
Hi High (pH 8-9.5) 4.29 3.8 -130.48 1 5 -2 87 354.163 1 ↓
Mid Mid (pH 6-8) 4.29 1.99 -11.9 3 5 0 82 356.179 1 ↓
Mid Mid (pH 6-8) 4.29 2.03 -11.75 3 5 0 82 356.179 1 ↓

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 600 0.40 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 900 0.38 Binding ≤ 10μM
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.43 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 600 0.40 Binding ≤ 1μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 900 0.38 Binding ≤ 1μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 200 0.43 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 600 0.40 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 900 0.38 Binding ≤ 10μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 200 0.43 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

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

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