UCSF

ZINC28332661

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 26th, 2009 29 Yes

Popular Name: (6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone (6-Iodo-2-methyl-1-(2-morpholino…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 164178-33-0 , [164178-33-0]

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) 4.82 9.95 -9.6 0 5 0 44 504.368 6 ↓

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 840 0.29 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 77 0.34 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 840 0.29 Binding ≤ 1μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 31.2 0.36 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 5152 0.26 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 31.2 0.36 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 7200 0.25 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% )

No pre-computed analogs available. Try a structural similarity search.