UCSF

ZINC03874479

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 31 Yes

Popular Name: BRD-A82656074-003-01-2 BRD-A82656074-003-01-2

Find On: PubMed — Wikipedia — Google

CAS Number: 111469-81-9

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) 3.80 -4.09 -50.18 4 5 1 69 415.513 2 ↓

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 51 0.33 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9 0.36 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 34 0.34 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.37 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.38 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 18 0.35 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 16 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.1 0.45 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.45 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 0.1 0.45 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.23 0.40 Binding ≤ 1μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 355 0.29 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 10.1 0.36 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 14 0.35 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1.8 0.39 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.36 0.43 Binding ≤ 1μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 12.7 0.36 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 15 0.35 Binding ≤ 1μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 0.1 0.45 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.1 0.45 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.45 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 0.1 0.45 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 10.1 0.36 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 14 0.35 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.23 0.40 Binding ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 355 0.29 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1.8 0.39 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.36 0.43 Binding ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 12.7 0.36 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 15 0.35 Binding ≤ 10μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 0.1 0.45 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 18 0.35 Functional ≤ 10μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.11 0.45 Functional ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2000 0.26 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 4.26 0.38 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 16 0.35 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% )