UCSF
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Analogs

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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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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

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

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 17.59 -9.48 1 4 0 41 527.938 7 ↓
Lo Low (pH 4.5-6) 7.73 17.93 -35.87 2 4 1 42 528.946 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

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 17.58 -9.91 1 4 0 41 527.938 7 ↓
Lo Low (pH 4.5-6) 7.73 17.94 -36.08 2 4 1 42 528.946 7 ↓

Parameters Provided:

ring.id = 168991
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 168991 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=168991&filter.purchasability=annotated

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