UCSF

ZINC43206033

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2010 44 No

Popular Name: 1-(4-(1-(2,6-difluorobenzyl)-5-((dimethylamino)methyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-methoxyurea 1-(4-(1-(2,6-difluorobenzyl)-5-(…

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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) 4.15 10.79 -48.96 3 12 1 134 624.65 9 ↓
Hi High (pH 8-9.5) 4.15 8.25 -28.35 2 12 0 133 623.642 9 ↓

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 18 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 0.32 0.30 Binding ≤ 1μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 0.1 0.32 Binding ≤ 1μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 0.32 0.30 Binding ≤ 10μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 0.1 0.32 Binding ≤ 10μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 0.33 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% )

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