UCSF

ZINC39160105

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 6th, 2010 25 No

Popular Name: (R)-2-AMINO-3-(TRITYLTHIO)PROPAN-1-OL (R)-2-AMINO-3-(TRITYLTHIO)PROPAN…

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CAS Number: 273401-69-7

Other Names:

MFCD22690113

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) 3.91 8.06 -41.27 4 2 1 48 350.507 7 ↓
Hi High (pH 8-9.5) 3.91 7.71 -5.55 3 2 0 46 349.499 7 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

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 310 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 294 0.37 Binding ≤ 1μM
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 294 0.37 Binding ≤ 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.