UCSF

ZINC66167000

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 36 Yes

Popular Name: [3-[isopropyl-[2-(3-methylsulfonyl-5-morpholino-anilino)pyrimidin-4-yl]amino]-4-methyl-phenyl]methan [3-[isopropyl-[2-(3-methylsulfon…

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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) 3.38 9.76 -38.23 3 9 1 109 512.656 8 ↓
Hi High (pH 8-9.5) 3.12 9.18 -20.49 2 9 0 111 511.648 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 2 0.34 Binding ≤ 1μM
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 2 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
EPH-ephrin mediated repulsion of cells
EPH-Ephrin signaling
EPHB-mediated forward signaling
Ephrin signaling

Rings

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

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