UCSF

ZINC66074198

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 37 Yes

Popular Name: (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(o-tolyl)-2-(1-piperidyl)pyrimidin-4-yl]amino]propanoi (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) 3.41 16.99 -59.71 1 9 -1 111 502.595 9 ↓
Mid Mid (pH 6-8) 3.41 17.33 -48.04 2 9 0 112 503.603 9 ↓

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 32 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104293 Z104293 Integrin Alpha-4/beta-1 32 0.28 Binding ≤ 1μM
Z104293 Z104293 Integrin Alpha-4/beta-1 32 0.28 Binding ≤ 10μM

Rings

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

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