UCSF

ZINC02539631

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 16 Yes

Popular Name: Sodium 3,5-dicarboxybenzenesulfonate Sodium 3,5-dicarboxybenzenesulfo…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 22326-31-4 , 46728-75-0 , 6362-79-4 , 95635-55-5 , [22326-31-4] , [6362-79-4] , [7800-91-1]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) -1.32 -6.39 -175.52 0 7 -3 137 243.172 3 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point >300? Alfa-Aesar
Melting_Point >300° Alfa-Aesar
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H318: Causes serious eye damage Acros Organics
P phrase P280: Wear eye protection/face protection Acros Organics
P phrase P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P310: Immediately call a POISON CENTER or doctor/physician; P30 Acros Organics
R phrase R38: Irritating to skin. Acros Organics
R phrase R38: Irritating to skin.; R41: Risk of serious damage to eyes. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FYN-3-E Tyrosine-protein Kinase FYN (cluster #3 Of 5), Eukaryotic Eukaryotes 60 0.63 Binding ≤ 10μM
LCK-3-E Tyrosine-protein Kinase LCK (cluster #3 Of 4), Eukaryotic Eukaryotes 220 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FYN_HUMAN P06241 Tyrosine-protein Kinase FYN, Human 60 0.63 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 220 0.58 Binding ≤ 1μM
FYN_HUMAN P06241 Tyrosine-protein Kinase FYN, Human 60 0.63 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 220 0.58 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
Cell surface interactions at the vascular wall
Constitutive PI3K/AKT Signaling in Cancer
CRMPs in Sema3A signaling
CTLA4 inhibitory signaling
DAP12 signaling
DCC mediated attractive signaling
Downstream TCR signaling
EPH-ephrin mediated repulsion of cells
EPH-Ephrin signaling
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
Ephrin signaling
FCGR activation
Generation of second messenger molecules
GPVI-mediated activation cascade
Interleukin-2 signaling
NCAM signaling for neurite out-growth
Nef and signal transduction
Nef Mediated CD4 Down-regulation
Nephrin interactions
Netrin mediated repulsion signals
PD-1 signaling
PECAM1 interactions
Phosphorylation of CD3 and TCR zeta chains
PIP3 activates AKT signaling
Platelet Adhesion to exposed collagen
Regulation of KIT signaling
Regulation of signaling by CBL
Role of LAT2/NTAL/LAB on calcium mobilization
Sema3A PAK dependent Axon repulsion
SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion
Signaling by ERBB2
Signaling by SCF-KIT
Translocation of ZAP-70 to Immunological synapse
VEGFA-VEGFR2 Pathway

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

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