UCSF

ZINC64539565

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 Yes

Popular Name: N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methyl-N-prop-2-ynyl-imidazole-4-sul N-[2-[4-cyano-N-[(3-methylimidaz…

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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) 0.09 11.36 -48.56 1 9 1 101 438.537 9 ↓
Mid Mid (pH 6-8) 0.09 10.84 -19.85 0 9 0 100 437.529 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RASH-1-E Transforming Protein P21/H-Ras-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RASH_HUMAN P01112 Transforming Protein P21/H-Ras-1, Human 8000 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of RAS in B cells
DAP12 signaling
Downstream signal transduction
EGFR Transactivation by Gastrin
EPHB-mediated forward signaling
FCERI mediated MAPK activation
FRS2-mediated cascade
GRB2 events in EGFR signaling
GRB2 events in ERBB2 signaling
Interleukin receptor SHC signaling
MEK activation
NCAM signaling for neurite out-growth
p38MAPK events
RAF activation
RAF phosphorylates MEK
Ras activation uopn Ca2+ infux through NMDA receptor
SHC-mediated cascade
SHC-mediated signalling
SHC1 events in EGFR signaling
SHC1 events in ERBB2 signaling
SHC1 events in ERBB4 signaling
Signaling by constitutively active EGFR
Signaling by FGFR mutants
Signaling by SCF-KIT
Signalling to RAS
SOS-mediated signalling
Tie2 Signaling
VEGFR2 mediated cell proliferation

Rings

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

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