UCSF

ZINC13671903

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 12 Yes

Popular Name: 5-methyl-2-(3H-triazol-4-yl)pyridine 5-methyl-2-(3H-triazol-4-yl)pyri…

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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) 0.77 2.21 -8.68 1 4 0 54 160.18 1 ↓
Mid Mid (pH 6-8) 0.77 2.13 -42.12 0 4 -1 53 159.172 1 ↓
Lo Low (pH 4.5-6) 0.77 2.55 -32.66 2 4 1 56 161.188 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81057-4-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 4), Other Other 2000 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 2000 0.66 Functional ≤ 10μM

Rings

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

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