UCSF

ZINC03818808

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 23 Yes

Popular Name: Tofacitinib citrate Tofacitinib citrate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 212143-23-2 , 477600-75-2 , 540737-29-9 , 916591-01-0 , [477600-75-2] , [540737-29-9]

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) 0.45 9.01 -25.29 1 7 0 89 312.377 3 ↓
Mid Mid (pH 6-8) -0.01 6.74 -49.17 1 7 1 86 313.385 3 ↓
Lo Low (pH 4.5-6) 0.45 9.48 -43.37 2 7 1 90 313.385 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.99e-01 g/l DrugBank-experimental
Target JAK Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DCLK3-1-E Serine/threonine-protein Kinase DCLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
JAK1-1-E Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 48 0.45 Binding ≤ 10μM
KCC1A-1-E CaM Kinase I Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.32 Binding ≤ 10μM
KS6A2-1-E Ribosomal Protein S6 Kinase Alpha 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.36 Binding ≤ 10μM
KS6A6-1-E Ribosomal Protein S6 Kinase Alpha 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.36 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 3870 0.33 Binding ≤ 10μM
NUAK2-1-E NUAK Family SNF1-like Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.39 Binding ≤ 10μM
PKN1-1-E Protein Kinase N1 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.41 Binding ≤ 10μM
ROCK2-2-E Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 0.33 Binding ≤ 10μM
STK3-1-E Serine/threonine-protein Kinase MST2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4300 0.33 Binding ≤ 10μM
TNK1-1-E Non-receptor Tyrosine-protein Kinase TNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 640 0.38 Binding ≤ 10μM
TYK2-1-E Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.38 Binding ≤ 10μM
Z80036-1-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other Other 570 0.38 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 7840 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TNK1_HUMAN Q13470 Non-receptor Tyrosine-protein Kinase TNK1, Human 640 0.38 Binding ≤ 1μM
NUAK2_HUMAN Q9H093 NUAK Family SNF1-like Kinase 2, Human 420 0.39 Binding ≤ 1μM
PKN1_HUMAN Q16512 Protein Kinase N1, Human 200 0.41 Binding ≤ 1μM
DCLK3_HUMAN Q9C098 Serine/threonine-protein Kinase DCLK3, Human 4.5 0.51 Binding ≤ 1μM
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 1.7 0.53 Binding ≤ 1μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 1.6 0.54 Binding ≤ 1μM
JAK3_MOUSE Q62137 Tyrosine-protein Kinase JAK3, Mouse 48 0.45 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 0.7 0.56 Binding ≤ 1μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 176 0.41 Binding ≤ 1μM
KCC1A_HUMAN Q14012 CaM Kinase I Alpha, Human 5000 0.32 Binding ≤ 10μM
TNK1_HUMAN Q13470 Non-receptor Tyrosine-protein Kinase TNK1, Human 640 0.38 Binding ≤ 10μM
NUAK2_HUMAN Q9H093 NUAK Family SNF1-like Kinase 2, Human 420 0.39 Binding ≤ 10μM
PKN1_HUMAN Q16512 Protein Kinase N1, Human 200 0.41 Binding ≤ 10μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 3400 0.33 Binding ≤ 10μM
KS6A2_HUMAN Q15349 Ribosomal Protein S6 Kinase Alpha 2, Human 1400 0.36 Binding ≤ 10μM
KS6A6_HUMAN Q9UK32 Ribosomal Protein S6 Kinase Alpha 6, Human 1200 0.36 Binding ≤ 10μM
DCLK3_HUMAN Q9C098 Serine/threonine-protein Kinase DCLK3, Human 4.5 0.51 Binding ≤ 10μM
STK3_HUMAN Q13188 Serine/threonine-protein Kinase MST2, Human 4300 0.33 Binding ≤ 10μM
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 1.7 0.53 Binding ≤ 10μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 1.6 0.54 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 0.7 0.56 Binding ≤ 10μM
JAK3_MOUSE Q62137 Tyrosine-protein Kinase JAK3, Mouse 48 0.45 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 1800 0.35 Binding ≤ 10μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 176 0.41 Binding ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 1574 0.35 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 7840 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation
CREB phosphorylation through the activation of Ras
CTLA4 inhibitory signaling
DAP12 signaling
Downstream TCR signaling
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
ERK/MAPK targets
Factors involved in megakaryocyte development and platelet production
G alpha (12/13) signalling events
Gastrin-CREB signalling pathway via PKC and MAPK
Generation of second messenger molecules
GPVI-mediated activation cascade
Growth hormone receptor signaling
Interferon alpha/beta signaling
Interferon gamma signaling
Interleukin receptor SHC signaling
Interleukin-2 signaling
Interleukin-3, 5 and GM-CSF signaling
Interleukin-6 signaling
Interleukin-7 signaling
ISG15 antiviral mechanism
Nef and signal transduction
Nef Mediated CD4 Down-regulation
PD-1 signaling
PECAM1 interactions
Phosphorylation of CD3 and TCR zeta chains
PIP3 activates AKT signaling
Prolactin receptor signaling
Recycling pathway of L1
Regulation of IFNA signaling
Regulation of IFNG signaling
Regulation of KIT signaling
RMTs methylate histone arginines
RSK activation
Sema4D induced cell migration and growth-cone collapse
Senescence-Associated Secretory Phenotype (SASP)
Signaling by Hippo
Signaling by Leptin
Signaling by SCF-KIT
Translocation of ZAP-70 to Immunological synapse
VEGFA-VEGFR2 Pathway

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