UCSF

ZINC66074199

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 36 Yes

Popular Name: (2S)-2-[[2-(diethylamino)-5-(3,5-dimethylisoxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyl (2S)-2-[[2-(diethylamino)-5-(3,5…

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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) 1.71 15.05 -55.12 1 11 -1 137 495.56 11 ↓
Mid Mid (pH 6-8) 1.71 15.42 -48.94 2 11 0 138 496.568 11 ↓

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 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104293 Z104293 Integrin Alpha-4/beta-1 1 0.35 Binding ≤ 1μM
Z104293 Z104293 Integrin Alpha-4/beta-1 1 0.35 Binding ≤ 10μM

Rings

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

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