UCSF

ZINC29468169

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 38 Yes

Popular Name: 2-[2-(3,5-dimethylphenyl)-3-[2-[4-(4-pyridyl)butylamino]ethyl]-1H-indol-5-yl]-N,N,2-trimethyl-propan 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) 5.54 15.62 -62.52 3 5 1 66 511.734 11 ↓
Lo Low (pH 4.5-6) 5.54 16.06 -106.4 4 5 2 67 512.742 11 ↓

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 930 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 0.3 0.35 Binding ≤ 1μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 0.3 0.35 Binding ≤ 10μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 930 0.22 Functional ≤ 10μM

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