UCSF

ZINC22941801

Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 37 Yes

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) 6.17 14 -40.82 2 5 1 50 499.723 7
Hi High (pH 8-9.5) 6.17 11.78 -8.54 1 5 0 48 498.715 7
Mid Mid (pH 6-8) 6.17 13.84 -34.74 2 5 1 50 499.723 7

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000031037A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 195 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 195 0.25 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 0.7 0.35 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1.9 0.33 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 195 0.25 Binding ≤ 10μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 0.7 0.35 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1.9 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors
Tachykinin receptors bind tachykinins

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