UCSF

ZINC02508153

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 13 Yes

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

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CAS Numbers: 10241-97-1 , 102491-97-1 , [10241-97-1]

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) 2.40 -0.31 -47.78 1 3 -1 56 174.179 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 218 - 220 Enamine Building Blocks
MP 218...220 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Melting_Point ca 235? dec. Alfa-Aesar
Melting_Point ca 235° dec. Alfa-Aesar

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 1200 0.64 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 1200 0.64 Binding ≤ 10μM

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