UCSF

ZINC29415341

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 13th, 2009 41 No

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

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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) 7.32 19.03 -51.99 3 5 1 66 553.815 16 ↓
Lo Low (pH 4.5-6) 7.32 19.47 -93.37 4 5 2 67 554.823 16 ↓

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 0 0.00 Binding ≤ 10μM
GNRHR-1-E Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 0.4 0.32 Binding ≤ 1μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 0.4 0.32 Binding ≤ 10μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 240 0.23 Functional ≤ 10μM

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