UCSF

ZINC00187107

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 1st, 2005 18 No

Popular Name: 9-(2-furylmethylene)-3-methyl-5-sulfanyl-8-oxa-4-azabicyclo[4.3.0]nona-1,3,5-trien-7-one 9-(2-furylmethylene)-3-methyl-5-…

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) 2.35 7.6 -65.56 0 4 -1 56 258.278 1 ↓
Mid Mid (pH 6-8) 1.63 7.87 -40.56 1 4 0 59 259.286 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERF-1-E Perforin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PERF_HUMAN P14222 Perforin-1, Human 4400 0.42 Binding ≤ 10μM

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

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