UCSF

ZINC29465462

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 37 Yes

Popular Name: 2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-(4-pyridyl)butylamino]ethyl]-1H-indole-5-carboxamide 2-(3,5-dimethylphenyl)-N,N-dieth…

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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) 5.20 15.99 -52.41 3 5 1 66 497.707 12 ↓
Lo Low (pH 4.5-6) 5.20 16.43 -93.62 4 5 2 67 498.715 12 ↓

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 1 0.34 Binding ≤ 10μM
GNRHR-1-E Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 470 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 0.5 0.35 Binding ≤ 1μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 18 0.29 Binding ≤ 1μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 0.5 0.35 Binding ≤ 10μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 18 0.29 Binding ≤ 10μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 470 0.24 Functional ≤ 10μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 12 0.30 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% )