UCSF

ZINC64549768

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 21 No

Popular Name: benzotriazol-1-yl benzotriazol-1-yl

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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) 1.87 0.62 -18.54 3 8 0 118 287.231 3 ↓
Hi High (pH 8-9.5) 1.87 1.66 -48.05 2 8 -1 121 286.223 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 18 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81115 Z81115 KB (Squamous Cell Carcinoma) 18 0.52 Functional ≤ 10μM

Rings

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

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