UCSF

ZINC28564302

Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 29 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) 4.95 9.7 -31.69 2 4 1 37 390.551 3
Hi High (pH 8-9.5) 4.95 7.71 -7 1 4 0 36 389.543 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 150 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 540 0.30 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.31 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.25 Binding ≤ 10μM
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.37 Binding ≤ 10μM
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 73 0.34 Binding ≤ 10μM
SC6A5-1-E Glycine Transporter 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.24 Functional ≤ 10μM
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 73 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 73 0.34 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 540 0.30 Binding ≤ 1μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 300 0.31 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 73 0.34 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 540 0.30 Binding ≤ 10μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 300 0.31 Binding ≤ 10μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 73 0.34 Functional ≤ 10μM
SC6A5_HUMAN Q9Y345 Glycine Transporter 2, Human 10000 0.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Na+/Cl- dependent neurotransmitter transporters
Opioid Signalling
Peptide ligand-binding receptors

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