UCSF

ZINC22309237

Substance Information

In ZINC since Heavy atoms Benign functionality
December 14th, 2008 21 No

CAS Number: 863774-58-7

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) 2.53 5.55 -15.6 3 4 0 61 302.399 1

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.45 Binding ≤ 10μM
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.45 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 769 0.41 Functional ≤ 10μM
Z80877-2-O NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other Other 881 0.40 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 330 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 200 0.45 Binding ≤ 1μM
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 200 0.45 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 330 0.43 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 769 0.41 Functional ≤ 10μM
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 200 0.45 Functional ≤ 10μM
Z80877 Z80877 NCI-H1299 (Non-small Cell Lung Carcinoma) 881 0.40 Functional ≤ 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.