UCSF

ZINC00135687

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 14 Yes

Popular Name: 5-methoxy-1H-indole-2-carboxylic acid 5-methoxy-1H-indole-2-carboxylic…

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CAS Numbers: 10242-01-0 , 4382-54-1 , [4382-54-1]

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) 2.00 3.28 -47.52 1 4 -1 65 190.178 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 197 - 201 Acros Organics
M.P 199-201 °C Indofine
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Melting_Point ca 200? dec. Alfa-Aesar
Melting_Point ca 200° dec. Alfa-Aesar
Warnings IRRITANT Matrix Scientific
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-1-V Hepatitis C Virus NS3 Protease/helicase (cluster #1 Of 3), Viral Viruses 4000 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 4000 0.54 Binding ≤ 10μM

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