UCSF

ZINC06716969

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 17th, 2006 36 Yes

Popular Name: DNC004857 DNC004857

Find On: PubMed — Wikipedia — Google

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) 2.47 1.98 -40.61 3 6 1 80 496.509 7 ↓

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 6 0.32 Binding ≤ 10μM
GNRHR-1-E Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.33 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.24 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GNRHR_MACMU Q8SPZ1 Gonadotropin-releasing Hormone Receptor, Macmu 3.5 0.33 Binding ≤ 1μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 0.5 0.36 Binding ≤ 1μM
GNRHR_MACMU Q8SPZ1 Gonadotropin-releasing Hormone Receptor, Macmu 3.5 0.33 Binding ≤ 10μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 3000 0.21 Binding ≤ 10μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 0.5 0.36 Binding ≤ 10μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 2.8 0.33 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 700 0.24 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
G alpha (q) signalling events
Hormone ligand-binding receptors
Xenobiotics

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

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