UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-methylpiperazin-1-yl)-(4H-thieno[2,3-d]pyrrol-5-yl)methanone (4-methylpiperazin-1-yl)-(4H-thi…

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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 90 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 90 0.58 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 90 0.58 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) 1.49 3.45 -10.61 1 4 0 39 249.339 1 ↓

Analogs

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Popular Name: (2-chloro-3-methyl-4H-thieno[5,4-d]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone (2-chloro-3-methyl-4H-thieno[5,4…

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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 3 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 3 0.63 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 3 0.63 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) 2.67 4.75 -9.07 1 4 0 39 297.811 1 ↓

Analogs

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Popular Name: (2R)-1-methyl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperazine-2-carboxylic (2R)-1-methyl-4-(4H-thieno[3,2-b…

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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) -0.74 6.34 -44.41 2 6 0 81 293.348 2 ↓
Hi High (pH 8-9.5) -0.74 4.11 -52.68 1 6 -1 79 292.34 2 ↓

Analogs

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Popular Name: (2S)-1-methyl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperazine-2-carboxylic (2S)-1-methyl-4-(4H-thieno[3,2-b…

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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) -0.74 6.3 -44.1 2 6 0 81 293.348 2 ↓
Hi High (pH 8-9.5) -0.74 4.09 -52.62 1 6 -1 79 292.34 2 ↓

Parameters Provided:

ring.id = 223955
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 = 223955 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=223955&filter.purchasability=annotated

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