UCSF

ZINC66066221

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 36 Yes

Popular Name: (2S)-2-[[2-[cyclopropyl(methyl)amino]-5-(o-tolyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)ph (2S)-2-[[2-[cyclopropyl(methyl)a…

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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) 2.87 16.34 -59.01 1 9 -1 111 488.568 10 ↓
Mid Mid (pH 6-8) 2.87 16.7 -49.09 2 9 0 112 489.576 10 ↓

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 20 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104293 Z104293 Integrin Alpha-4/beta-1 20 0.30 Binding ≤ 1μM
Z104293 Z104293 Integrin Alpha-4/beta-1 20 0.30 Binding ≤ 10μM

Rings

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

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