UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,1,1-trifluoro-N-[[(2S,4R)-1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-2-methyl-4-piperidyl]me 1,1,1-trifluoro-N-[[(2S,4R)-1-[1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 16 0.29 Binding ≤ 1μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 16 0.29 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) 6.66 5.68 -19.79 1 9 0 123 597.634 8 ↓
Mid Mid (pH 6-8) 6.66 5.45 -43.06 0 9 -1 125 596.626 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,1,1-trifluoro-N-[[(3S)-1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-3-isopropyl-3-piperidyl]me 1,1,1-trifluoro-N-[[(3S)-1-[1-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 78 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 78 0.25 Binding ≤ 1μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 78 0.25 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) 7.16 6.41 -29.81 1 9 0 123 625.688 9 ↓
Mid Mid (pH 6-8) 7.16 6.21 -65.52 0 9 -1 125 624.68 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,1,1-trifluoro-N-[[(3R)-1-[1-(2-fluorophenyl)sulfonylindol-2-yl]sulfonyl-3-isopropyl-3-piperidyl]me 1,1,1-trifluoro-N-[[(3R)-1-[1-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 78 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 78 0.25 Binding ≤ 1μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 78 0.25 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) 7.16 7.29 -17.41 1 9 0 123 625.688 9 ↓
Mid Mid (pH 6-8) 7.16 7.18 -45.65 0 9 -1 125 624.68 9 ↓

Parameters Provided:

ring.id = 366183
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 = 366183 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366183&filter.purchasability=annotated

Embed Link to Results