UCSF

ZINC26577765

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2009 39 No

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) 6.03 12.53 -21.08 4 7 0 99 544.099 8
Mid Mid (pH 6-8) 6.03 12.83 -42.18 5 7 1 100 545.107 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRPR-1-E Gastrin Releasing Peptide Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 149 0.25 Binding ≤ 10μM
NMBR-1-E Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRPR_HUMAN P30550 Gastrin Releasing Peptide Receptor, Human 149 0.25 Binding ≤ 1μM
GRPR_HUMAN P30550 Gastrin Releasing Peptide Receptor, Human 149 0.25 Binding ≤ 10μM
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 2.8 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

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