UCSF

ZINC36161278

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 38 No

Popular Name: (3S)-6-hydroxy-8-[(3S)-6-hydroxy-3-methyl-1,7,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-3-methyl (3S)-6-hydroxy-8-[(3S)-6-hydroxy…

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) 2.75 12.57 -63.61 1 10 -1 164 513.434 1 ↓
Mid Mid (pH 6-8) 2.75 11.56 -28.29 2 10 0 161 514.442 1 ↓
Mid Mid (pH 6-8) 2.75 13.58 -118.86 0 10 -2 167 512.426 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 6000 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 6000 0.19 Binding ≤ 10μM

Rings

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