UCSF

ZINC40934902

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 30 Yes

Other Names:

MFCD11840549

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) 5.19 13.15 -108.4 3 4 2 39 410.65 3
Hi High (pH 8-9.5) 7.27 15.48 -8.15 0 3 0 36 414.545 3
Lo Low (pH 4.5-6) 5.19 13.71 -184.59 4 4 3 40 411.658 3

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 4696 0.25 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 34 0.35 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 23.1 0.36 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1.052 0.42 Binding ≤ 1μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 0.1 0.47 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 4696 0.25 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 23.1 0.36 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1.052 0.42 Binding ≤ 10μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 0.1 0.47 Binding ≤ 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% )