UCSF

ZINC03818486

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 18 Yes

Popular Name: 6-(2-aminophenoxy)benzo[d]isothiazol-3-amine 6-(2-aminophenoxy)benzo[d]isothi…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 613262-61-6 , N/A

Other Names:

DNC009287

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) 3.14 -3.61 -8.11 4 4 0 74 257.318 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TLR4-2-E Toll-like Receptor 4 (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TLR4_HUMAN O00206 Toll-like Receptor 4, Human 3000 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon
IKK complex recruitment mediated by RIP1
MyD88-independent cascade
MyD88:Mal cascade initiated on plasma membrane
Toll Like Receptor 4 (TLR4) Cascade
TRAF6 mediated induction of TAK1 complex
TRIF-mediated programmed cell death

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

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