UCSF

ZINC16052555

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2008 25 Yes

Popular Name: (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE (5R)-N,N-DIETHYL-5-METHYL-2-[(TH…

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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) 3.56 9.58 -11.16 1 4 0 49 376.547 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.68e-02 g/l DrugBank-experimental

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 480 0.35 Binding ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1000 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 100 0.39 Binding ≤ 1μM
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 100 0.39 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1000 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Kinesins
MHC class II antigen presentation

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