UCSF

ZINC40972291

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 33 Yes

Popular Name: 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine-3-carbonitrile 4-[(4-methyl-1H-indol-5-yl)amino…

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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) 5.38 13.15 -41.98 3 6 1 78 438.555 7 ↓
Hi High (pH 8-9.5) 5.38 10.63 -11.43 2 6 0 77 437.547 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 28 0.32 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 28 0.32 Binding ≤ 1μM
KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 4.5 0.35 Binding ≤ 1μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 28 0.32 Binding ≤ 10μM
KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 4.5 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Apoptotic cleavage of cellular proteins
Calmodulin induced events
DAG and IP3 signaling
Downstream TCR signaling
Effects of PIP2 hydrolysis
FCERI mediated NF-kB activation
G alpha (z) signalling events
HuR stabilizes mRNA
Inactivation, recovery and regulation of the phototransduction cascade
Interferon gamma signaling
Netrin-1 signaling
Role of phospholipids in phagocytosis
VEGFR2 mediated cell proliferation

Rings

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

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