UCSF

ZINC64540285

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 41 No

Popular Name: 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-2-morpholino-1-phenyl-ethyl]-1H-thieno[3,2-c]py 3-[[4-(4-methylpiperazin-1-yl)be…

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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) 3.28 9.62 -58.15 4 10 1 107 574.731 8 ↓
Hi High (pH 8-9.5) 3.28 7.28 -15.98 3 10 0 106 573.723 8 ↓
Lo Low (pH 4.5-6) 3.28 12.06 -105.52 5 10 2 108 575.739 8 ↓

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 18 0.26 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 37 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 18 0.26 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 18 0.26 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 37 0.25 Functional ≤ 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

Rings

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

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