UCSF

ZINC00009880

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 17 No

Popular Name: 5-[5-(2-thienyl)-2-thienyl]thiophene-2-carbaldehyde 5-[5-(2-thienyl)-2-thienyl]thiop…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 7342-41-8 , [7342-41-8]

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) 5.03 -0.4 -6.59 0 1 0 17 276.407 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 133 - 135 Acros Organics
MP 141 TCI
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H315: Causes skin irritation; H302: Harmful if swallowed; H319: Causes serious eye irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-4-E Protein Kinase C Alpha (cluster #4 Of 6), Eukaryotic Eukaryotes 700 0.51 Binding ≤ 10μM
KPCB-2-E Protein Kinase C Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 700 0.51 Binding ≤ 1μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 700 0.51 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 700 0.51 Binding ≤ 10μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 700 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
Activation of NF-kappaB in B cells
Ca2+ pathway
Calmodulin induced events
Depolymerisation of the Nuclear Lamina
Disinhibition of SNARE formation
EGFR Transactivation by Gastrin
G alpha (z) signalling events
HuR stabilizes mRNA
Inactivation, recovery and regulation of the phototransduction cascade
Regulation of KIT signaling
Response to elevated platelet cytosolic Ca2+
Signaling by SCF-KIT
Syndecan interactions
Trafficking of GluR2-containing AMPA receptors
VEGFR2 mediated cell proliferation
WNT5A-dependent internalization of FZD4

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