UCSF

ZINC64548951

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)pyridine-2-sulfona 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) 3.14 13.22 -59.8 1 8 1 96 493.657 10 ↓
Mid Mid (pH 6-8) 3.14 12.7 -23 0 8 0 95 492.649 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RAP1A-1-E Ras-related Protein Rap-1A (cluster #1 Of 1), Eukaryotic Eukaryotes 6200 0.21 Binding ≤ 10μM
RASH-1-E Transforming Protein P21/H-Ras-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 268 0.26 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 268 0.26 Binding ≤ 1μM
RAP1A_HUMAN P62834 Ras-related Protein Rap-1A, Human 6200 0.21 Binding ≤ 10μM
RASH_HUMAN P01112 Transforming Protein P21/H-Ras-1, Human 268 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of RAS in B cells
ARMS-mediated activation
DAP12 signaling
Downstream signal transduction
EGFR Transactivation by Gastrin
EPHB-mediated forward signaling
FCERI mediated MAPK activation
Frs2-mediated activation
FRS2-mediated cascade
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
GRB2 events in EGFR signaling
GRB2 events in ERBB2 signaling
GRB2:SOS provides linkage to MAPK signaling for Integrins
Integrin alphaIIb beta3 signaling
Interleukin receptor SHC signaling
MEK activation
NCAM signaling for neurite out-growth
p130Cas linkage to MAPK signaling for integrins
p38MAPK events
RAF activation
RAF phosphorylates MEK
Rap1 signalling
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.