UCSF

ZINC66123266

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 40 No

Popular Name: (2S)-N-[3-[(isopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyri (2S)-N-[3-[(isopropylamino)methy…

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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) 5.30 12.27 -59.51 4 7 1 97 553.605 8 ↓
Hi High (pH 8-9.5) 5.30 11.06 -15.12 3 7 0 92 552.597 8 ↓

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 110 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 110 0.24 Binding ≤ 1μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 110 0.24 Binding ≤ 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.