UCSF

ZINC44607942

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 17th, 2010 26 Yes

Popular Name: [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-y [(2R,4aS,5R,10bS)-5-phenyl-9-(tr…

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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) 3.57 7.3 -45.4 4 3 1 49 363.403 3 ↓

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 20 0.41 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 4 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 20 0.41 Binding ≤ 1μM
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 20 0.41 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 4 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Kinesins
MHC class II antigen presentation

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