UCSF

ZINC03958756

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2005 28 Yes

Popular Name: [5-(4-chlorophenyl)isoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]-methanone [5-(4-chlorophenyl)isoxazol-3-yl…

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) 4.29 10.01 -7.88 0 6 0 59 397.862 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.29 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1800 0.29 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1100 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Tachykinin receptors bind tachykinins

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

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