UCSF

ZINC23360695

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 38 Yes

Popular Name: N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-3-phenyl-isothiazole-5-carbo N-[4-methyl-3-[[3-[(4-methylpipe…

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) 4.81 11.77 -46.44 3 7 1 79 526.686 7 ↓
Mid Mid (pH 6-8) 4.81 11.64 -49.72 3 7 1 79 526.686 7 ↓
Mid Mid (pH 6-8) 4.81 9.3 -16.08 2 7 0 78 525.678 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPGDS-1-E Hematopoietic Prostaglandin D Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HPGDS_HUMAN O60760 Hematopoietic Prostaglandin D Synthase, Human 75 0.26 Binding ≤ 1μM
HPGDS_HUMAN O60760 Hematopoietic Prostaglandin D Synthase, Human 75 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glutathione conjugation
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Rings

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

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