UCSF

ZINC66074117

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 26 Yes

Popular Name: (2R)-N1,N1-dimethyl-N2-[3-(6-methyl-1H-indol-2-yl)-1H-indazol-5-yl]propane-1,2-diamine (2R)-N1,N1-dimethyl-N2-[3-(6-met…

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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) 4.68 9.27 -44.58 4 5 1 61 348.474 5 ↓
Hi High (pH 8-9.5) 4.68 6.69 -7.05 3 5 0 60 347.466 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITK-1-E Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITK_HUMAN Q08881 Tyrosine-protein Kinase ITK/TSK, Human 27 0.41 Binding ≤ 1μM
ITK_HUMAN Q08881 Tyrosine-protein Kinase ITK/TSK, Human 27 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
FCERI mediated Ca+2 mobilization
Generation of second messenger molecules

Rings

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

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