UCSF

ZINC00081371

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 11 Yes

Popular Name: 2-(Methylthio)benzimidazole 2-(Methylthio)benzimidazole

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CAS Numbers: 35109-46-7 , 7152-24-1

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) 2.35 -1.38 -6.89 1 2 0 29 164.233 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 200 - 205 Enamine Building Blocks
MP 200...205 Enamine Building Blocks
MP 202 TCI
Melting_Point 203-205? Alfa-Aesar
Melting_Point 203-205° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0346465A1; EP0346465B1; EP0426193B1; EP0612797A2; EP0612797A3; EP0698620A1; EP0698620B1; US5084453; US5225406; US5272044; US5480947; US5536795; US5545702; US5569726; US5596039; US5646240; US5648446; US5674947; US5744504; US5792814; US5869184; US5936048 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 393 0.82 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 45 0.94 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50422 Z50422 Entamoeba Histolytica 393 0.82 Functional ≤ 10μM
Z50468 Z50468 Giardia Intestinalis 45 0.94 Functional ≤ 10μM

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