UCSF

ZINC66066593

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 37 Yes

Popular Name: (1S,2R)-2-[(4-acetamido-4-phenyl-1-piperidyl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-(3-thieny (1S,2R)-2-[(4-acetamido-4-phenyl…

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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) 4.32 15.02 -63.96 2 5 1 54 520.694 8 ↓

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 110 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 110 0.26 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 110 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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