UCSF

ZINC49863814

Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2010 50 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) 1.03 3.3 -104.48 8 12 2 166 688.822 5
Hi High (pH 8-9.5) 1.03 1.06 -59.53 7 12 1 165 687.814 5
Hi High (pH 8-9.5) 1.03 -1.18 -19.08 6 12 0 164 686.806 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.19 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 180 0.19 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 23 0.21 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.22 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 200 0.19 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 180 0.19 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 23 0.21 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 200 0.19 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 180 0.19 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 23 0.21 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 15.7 0.22 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 15.7 0.22 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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