UCSF

ZINC64541085

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 35 Yes

Popular Name: N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-4-oxo-chromene-2-carboxamide N-[4-methyl-3-[[4-(methylamino)q…

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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) 4.11 10.43 -17.15 3 8 0 109 465.513 6 ↓
Lo Low (pH 4.5-6) 4.11 10.84 -43.31 4 8 1 110 466.521 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 765 0.24 Binding ≤ 10μM
Z100091-1-O HS27 (Fibroblast Cells) (cluster #1 Of 1), Other Other 230 0.27 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 765 0.24 Binding ≤ 1μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 765 0.24 Binding ≤ 10μM
Z100091 Z100091 HS27 (Fibroblast Cells) 230 0.27 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CREB phosphorylation through the activation of Ras
GP1b-IX-V activation signalling
MEK activation
RAF activation
RAF phosphorylates MEK
Rap1 signalling
Stimuli-sensing channels

Rings

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

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