UCSF

ZINC01169969

Substance Information

In ZINC since Heavy atoms Benign functionality
August 9th, 2004 32 Yes

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) 4.93 9.18 -20.34 2 6 0 81 448.906 7
Hi High (pH 8-9.5) 4.93 9.75 -63.24 1 6 -1 84 447.898 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATS5-1-E ADAMTS5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATS5_HUMAN Q9UNA0 ADAMTS5, Human 1000 0.26 Binding ≤ 1μM
ATS5_HUMAN Q9UNA0 ADAMTS5, Human 1000 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Degradation of the extracellular matrix
O-glycosylation of TSR domain-containing proteins

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