UCSF

ZINC66074766

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 31 Yes

Popular Name: (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethylisoxazol-4-yl)pyrimidin-4-yl]amino]propan (2S)-3-[4-(dimethylcarbamoyloxy)…

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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) 0.00 10.64 -52.78 1 10 -1 134 424.437 8 ↓
Lo Low (pH 4.5-6) 0.00 11.13 -55.39 2 10 0 135 425.445 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104293-1-O Integrin Alpha-4/beta-1 (cluster #1 Of 1), Other Other 1 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104293 Z104293 Integrin Alpha-4/beta-1 1 0.41 Binding ≤ 1μM
Z104293 Z104293 Integrin Alpha-4/beta-1 1 0.41 Binding ≤ 10μM

Rings

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

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