UCSF

ZINC00643032

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 25th, 2004 24 Yes

Popular Name: U 50488 hydrochloride U 50488 hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 109620-49-7 , 67198-13-4 , 83913-06-8

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) 4.57 12.09 -41.19 1 3 1 25 370.344 4 ↓

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 2500 0.33 Binding ≤ 10μM
OPRK-4-E Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 220 0.39 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 874 0.35 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.50 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.48 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.50 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.29 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 2 0.51 Functional ≤ 10μM
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 1 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 5.4 0.48 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.36 0.55 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 0.303 0.56 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 716 0.36 Binding ≤ 1μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 220 0.39 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 206 0.39 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 594 0.36 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2150 0.33 Binding ≤ 10μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2500 0.33 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.36 0.55 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 0.303 0.56 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 2150 0.33 Binding ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 5.4 0.48 Binding ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 220 0.39 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 206 0.39 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1750 0.34 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1270 0.34 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 2.2 0.51 Functional ≤ 10μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2.61 0.50 Functional ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2.61 0.50 Functional ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 1.12 0.52 Functional ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 2.35 0.50 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2.61 0.50 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 0.15 0.57 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.33 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% )