UCSF

ZINC49563441

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 27 No

Popular Name: 3-[benzyl(hydroxy)amino]-4-(4-butoxyanilino)cyclobut-3-ene-1,2-dione 3-[benzyl(hydroxy)amino]-4-(4-bu…

Find On: PubMed — Wikipedia — Google

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) 2.74 6.61 -10.55 1 6 0 79 366.417 8 ↓
Mid Mid (pH 6-8) 2.74 6.47 -9.96 1 6 0 79 366.417 8 ↓

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 2600 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATS5_HUMAN Q9UNA0 ADAMTS5, Human 2600 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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