UCSF

ZINC05525826

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2006 20 No

Popular Name: 3-[(4-methoxyphenyl)imino]-1-methyl-1,3-dihydro-2H-indol-2-one 3-[(4-methoxyphenyl)imino]-1-met…

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CAS Number: 80110-10-7

Other Names:

MFCD01314953

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) 3.36 6.18 -11.44 0 4 0 44 266.3 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 134 - 136 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 7700 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TTHY_HUMAN P02766 Transthyretin, Human 7700 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Amyloids
Non-integrin membrane-ECM interactions
Retinoid cycle disease events
Retinoid metabolism and transport
The canonical retinoid cycle in rods (twilight vision)

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