UCSF

ZINC00164607

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 10 Yes

Popular Name: 2-Methylbenzimidazole 2-Methylbenzimidazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 57114-74-6 , 615-15-6 , [615-15-6]

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) 1.52 3.99 -8.65 1 2 0 29 132.166 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 174 - 177 Enamine Building Blocks
Melting_Point 174-178? Alfa-Aesar
Melting_Point 174-178° Alfa-Aesar
MP 174...177 Enamine Building Blocks
MP 175 TCI
Mp [°C] 175 - 179 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
PUBCHEM_PATENT_ID EP0034116A2; EP0326888A1; US4363808; US4434174 IBM Patent Data
PUBCHEM_PATENT_ID EP0347766A2; EP0347766B1; EP0470514A1; EP0470514B1; EP1056729A1; US4025504; US5068325; US5300513; WO1999043663A1; WO2000037436A1; WO2000042019A1 IBM Patent Data
H phrase H302: Harmful if swallowed Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
Hazard XN: Harmful Acros Organics

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 7 1.14 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 317 0.91 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50422 Z50422 Entamoeba Histolytica 7 1.14 Functional ≤ 10μM
Z50468 Z50468 Giardia Intestinalis 317 0.91 Functional ≤ 10μM

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

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