UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

23361019
23361019
34539634
34539634
49050596
49050596
49050600
49050600

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Popular Name: (3R)-1-[3-[4-(5-tert-butyl-1H-benzimidazol-2-yl)-2-chloro-phenoxy]propyl]-N,N-dimethyl-pyrrolidin-3- (3R)-1-[3-[4-(5-tert-butyl-1H-be…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 250 0.29 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 250 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) 6.34 12.11 -44.77 2 5 1 46 456.054 8 ↓
Hi High (pH 8-9.5) 6.34 9.72 -10.42 1 5 0 44 455.046 8 ↓
Mid Mid (pH 6-8) 6.34 12.53 -73.27 3 5 2 47 457.062 8 ↓

Analogs

34539634
34539634
49050596
49050596
49050600
49050600
23361016
23361016

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-[4-(5-tert-butyl-1H-benzimidazol-2-yl)-2-chloro-phenoxy]propyl]-N,N-dimethyl-pyrrolidin-3- (3S)-1-[3-[4-(5-tert-butyl-1H-be…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 250 0.29 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 250 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) 6.34 12.1 -43.35 2 5 1 46 456.054 8 ↓
Hi High (pH 8-9.5) 6.34 9.72 -10.87 1 5 0 44 455.046 8 ↓
Mid Mid (pH 6-8) 6.34 12.53 -71.77 3 5 2 47 457.062 8 ↓

Parameters Provided:

ring.id = 139369
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 = 139369 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=139369&filter.purchasability=annotated

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