UCSF

ZINC66123070

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 28 No

Popular Name: (2R)-2-amino-3-[(4-ethylphenyl)-diphenyl-methyl]sulfanyl-propanoic (2R)-2-amino-3-[(4-ethylphenyl)-…

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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) 3.25 12.77 -34.44 3 3 0 68 391.536 8 ↓
Hi High (pH 8-9.5) 3.25 12.46 -47.26 2 3 -1 66 390.528 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KIF11-2-E Kinesin-like Protein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 55 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 55.4 0.36 Binding ≤ 1μM
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 55.4 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Kinesins
MHC class II antigen presentation

Rings

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

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