UCSF

ZINC14975738

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 25 Yes

Popular Name: (1-((Tetrahydro-2H-pyran-4-yl)methyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone (1-((Tetrahydro-2H-pyran-4-yl)me…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 895155-57-4 , [895155-57-4]

Other Names:

MFCD22421638

NA

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) 4.43 11.92 -11.91 0 3 0 31 339.479 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 12 0.44 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.47 Functional ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 12 0.44 Binding ≤ 1μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 0.21 0.54 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 12 0.44 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 0.21 0.54 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 4 0.47 Functional ≤ 10μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 12 0.44 Functional ≤ 10μM
CNR2_RAT Q9QZN9 Cannabinoid CB2 Receptor, Rat 0.17 0.55 Functional ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 2.7 0.48 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.