UCSF

ZINC29467372

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 40 Yes

Popular Name: 2-[2-(3,5-dimethylphenyl)-3-[2-[4-(4-pyridyl)butylamino]ethyl]-1H-indol-5-yl]-N,N-diethyl-2-methyl-p 2-[2-(3,5-dimethylphenyl)-3-[2-[…

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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) 6.73 17.9 -59.8 3 5 1 66 539.788 13 ↓
Lo Low (pH 4.5-6) 6.73 18.34 -102.42 4 5 2 67 540.796 13 ↓

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 3 0.30 Binding ≤ 10μM
GNRHR-1-E Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 770 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 3.2 0.30 Binding ≤ 1μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 3.2 0.30 Binding ≤ 10μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 770 0.21 Functional ≤ 10μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 58 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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