UCSF

ZINC56836684

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 33 Yes

Popular Name: N-[(1R,2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)-1-methyl-propyl]-6-[(3S,5R)-3,5-dimethyl-1-piperidyl N-[(1R,2S)-2-(3-bromophenyl)-3-(…

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Annotations

Vendors

    None

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) 7.73 17.41 -9.83 1 4 0 41 527.938 7 ↓
Lo Low (pH 4.5-6) 7.73 17.76 -35.96 2 4 1 42 528.946 7 ↓

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 283 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 283 0.28 Binding ≤ 1μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 283 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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