UCSF

ZINC35923465

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 15th, 2009 36 Yes

Popular Name: DNC008790 DNC008790

Find On: PubMed — Wikipedia — Google

Other Names:

WAY-207024

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) 6.37 11.75 -13.6 1 6 0 61 476.628 5 ↓
Mid Mid (pH 6-8) 6.37 13.98 -57.4 2 6 1 62 477.636 5 ↓
Lo Low (pH 4.5-6) 6.37 14.39 -101.95 3 6 2 63 478.644 5 ↓

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 72 0.28 Binding ≤ 10μM
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 850 0.24 Binding ≤ 10μM
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.25 Binding ≤ 10μM
GNRHR-1-E Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 360 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 71 0.28 Binding ≤ 1μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 12 0.31 Binding ≤ 1μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 850 0.24 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 330 0.25 Binding ≤ 1μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 71 0.28 Binding ≤ 10μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 12 0.31 Binding ≤ 10μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 850 0.24 Binding ≤ 10μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 330 0.25 Binding ≤ 10μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 28 0.29 Functional ≤ 10μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 320 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
G alpha (s) signalling events
Histamine receptors
Hormone ligand-binding receptors
Tachykinin receptors bind tachykinins

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