UCSF

ZINC40417034

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 14 Yes

Popular Name: 1-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol 1-(5-chloro-1-methyl-1H-1,3-benz…

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CAS Number: 1145670-47-8

Other Names:

MFCD17277809

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) 1.82 3.35 -8.28 1 3 0 38 210.664 1 ↓
Lo Low (pH 4.5-6) 1.82 3.81 -27.57 2 3 1 39 211.672 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 136 - 138 Enamine Building Blocks
MP 136...138 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 95 0.70 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 38 0.74 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50468 Z50468 Giardia Intestinalis 37.9 0.74 Functional ≤ 10μM
Z50467 Z50467 Trichomonas Vaginalis 94.9 0.70 Functional ≤ 10μM

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

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