UCSF

ZINC66122748

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 42 No

Popular Name: N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-phenethyl-1-phenyl-benzimidazol-3-ium-2-yl]vinyl]-N-methyl-ani N-[(E)-2-[5-(1,3-benzothiazol-2-…

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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) 5.60 22.94 -28.49 0 4 1 25 563.75 8 ↓
Mid Mid (pH 6-8) 5.60 23.11 -33.21 0 4 0 25 563.75 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 620 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 620 0.21 Functional ≤ 10μM

Rings

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

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