UCSF

ZINC16051895

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 15th, 2008 29 No

Popular Name: (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4…

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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) 2.15 3.1 -20.54 2 8 0 114 425.495 6 ↓
Mid Mid (pH 6-8) 2.15 2.79 -54.14 1 8 -1 116 424.487 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.26e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP51-2-B Sterol 14-alpha Demethylase (cluster #2 Of 2), Bacterial Bacteria 5000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 5000 0.26 Binding ≤ 10μM

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

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