UCSF

ZINC58568570

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 24 Yes

Popular Name: 2-[[2-(diethylamino)-1,3-benzothiazol-6-yl]amino]benzoic 2-[[2-(diethylamino)-1,3-benzoth…

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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) 5.36 10.81 -56.22 1 5 -1 68 340.428 6 ↓
Lo Low (pH 4.5-6) 5.36 11.19 -47.2 2 5 0 70 341.436 6 ↓

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 3000 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50467 Z50467 Trichomonas Vaginalis 3000 0.32 Functional ≤ 10μM

Rings

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

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