UCSF

ZINC36331609

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 42 No

Popular Name: 3-[(2R)-2-amino-2-phenyl-ethyl]-5-[2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-1-[[2-fluoro-6-(trifluo 3-[(2R)-2-amino-2-phenyl-ethyl]-…

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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) 3.90 13.95 -40.36 3 6 1 81 600.486 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GNRHR-1-E Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 8.2 0.27 Binding ≤ 1μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 8.2 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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