UCSF

ZINC49067237

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 32 Yes

Popular Name: 1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenyl-urea 1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-…

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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) 4.62 10.83 -19.04 3 7 0 88 422.492 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 631 0.27 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
IGF1R-1-E Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 158 0.30 Binding ≤ 10μM
INCE-1-E Inner Centromere Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 398 0.28 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 316 0.28 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 398 0.28 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.31 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.31 ADME/T ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 79 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 316 0.28 Binding ≤ 1μM
INCE_HUMAN Q9NQS7 Inner Centromere Protein, Human 1.99526231 0.38 Binding ≤ 1μM
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 158 0.30 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 398 0.28 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 631 0.27 Binding ≤ 1μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 1.99526231 0.38 Binding ≤ 1μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 398 0.28 Binding ≤ 1μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 316 0.28 Binding ≤ 10μM
INCE_HUMAN Q9NQS7 Inner Centromere Protein, Human 1.99526231 0.38 Binding ≤ 10μM
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 158 0.30 Binding ≤ 10μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 398 0.28 Binding ≤ 10μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 631 0.27 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 1.99526231 0.38 Binding ≤ 10μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 398 0.28 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 79 0.31 Functional ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 100 0.31 ADME/T ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 100 0.31 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
Apoptotic cleavage of cellular proteins
CD28 co-stimulation
Cell surface interactions at the vascular wall
CTLA4 inhibitory signaling
CYP2E1 reactions
EPH-ephrin mediated repulsion of cells
EPH-Ephrin signaling
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
Fatty acids
Fc epsilon receptor (FCERI) signaling
FCERI mediated Ca+2 mobilization
FCERI mediated MAPK activation
FCERI mediated NF-kB activation
FCGR activation
G alpha (12/13) signalling events
GPVI-mediated activation cascade
Growth hormone receptor signaling
IRS-related events triggered by IGF1R
Miscellaneous substrates
Mitotic Prometaphase
PECAM1 interactions
Platelet Adhesion to exposed collagen
Regulation of KIT signaling
Regulation of PLK1 Activity at G2/M Transition
Regulation of signaling by CBL
Resolution of Sister Chromatid Cohesion
Role of LAT2/NTAL/LAB on calcium mobilization
Sema4D induced cell migration and growth-cone collapse
Sema4D mediated inhibition of cell attachment and migration
Separation of Sister Chromatids
SHC-related events triggered by IGF1R
Signaling by SCF-KIT
Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
VEGFA-VEGFR2 Pathway
Xenobiotics

Rings

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

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