UCSF

ZINC25783468

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 1st, 2009 32 Yes

Popular Name: (5-Methyl-3-(morpholinomethyl)-2,3-dihydro-[1,4]oxazino[2,3,4-hi]indol-6-yl)(naphthalen-1-yl)methanone (5-Methyl-3-(morpholinomethyl)-2…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 131513-18-3 , 131543-23-2 , 137795-17-6 , [131513-18-3] , [131543-23-2]

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) 4.72 11.14 -12.66 0 5 0 44 426.516 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 7 0.36 Binding ≤ 10μM
CNR2-3-E Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 8002 0.22 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1450 0.26 Functional ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.38 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.22 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 5 0.36 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 9000 0.22 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 180 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 1.9 0.38 Binding ≤ 1μM
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 1.6 0.38 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 1.9 0.38 Binding ≤ 1μM
CNR2_RAT Q9QZN9 Cannabinoid CB2 Receptor, Rat 1.8 0.38 Binding ≤ 1μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 1.8 0.38 Binding ≤ 1μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 0.28 0.42 Binding ≤ 1μM
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 1.6 0.38 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 1.9 0.38 Binding ≤ 10μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 1.9 0.38 Binding ≤ 10μM
CNR2_RAT Q9QZN9 Cannabinoid CB2 Receptor, Rat 1.8 0.38 Binding ≤ 10μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 1.8 0.38 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 0.28 0.42 Binding ≤ 10μM
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 1450 0.26 Functional ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 17 0.34 Functional ≤ 10μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 10 0.35 Functional ≤ 10μM
CNR2_RAT Q9QZN9 Cannabinoid CB2 Receptor, Rat 1.5 0.39 Functional ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 0.39 0.41 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 4.92 0.36 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 0.43 0.41 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.24 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 180 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events

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