UCSF

ZINC29407103

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 13th, 2009 38 Yes

Popular Name: N-butyl-N-[[3-[4-[[(2S,5S)-4-hexyl-1,5-dimethyl-3,6-dioxo-piperazin-2-yl]methyl]phenyl]phenyl]methyl N-butyl-N-[[3-[4-[[(2S,5S)-4-hex…

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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) 5.82 16.96 -15.28 0 6 0 61 519.73 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FSHR-1-E Follicle Stimulating Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FSHR_HUMAN P23945 Follicle Stimulating Hormone Receptor, Human 150 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Hormone ligand-binding receptors

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