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Analogs

34577419
34577419

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Popular Name: 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3H-benzo[e]benzimidazole 2-[[4-(2-methoxyphenyl)piperazin…

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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) 4.09 8.92 -10.21 1 5 0 44 372.472 4 ↓
Mid Mid (pH 6-8) 4.09 9.88 -29.53 2 5 1 46 373.48 4 ↓

Analogs

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Popular Name: 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzo[e]benzimidazole 2-[(4-phenyl-3,6-dihydro-2H-pyri…

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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) 4.49 10.68 -9.67 1 3 0 32 339.442 3 ↓
Mid Mid (pH 6-8) 4.49 12.95 -46.1 2 3 1 33 340.45 3 ↓
Mid Mid (pH 6-8) 4.49 11.35 -30.89 2 3 1 33 340.45 3 ↓

Analogs

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Popular Name: Naphth[1,2-d]imidazol-8-ol Naphth[1,2-d]imidazol-8-ol

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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) 2.09 3.57 -10.38 2 3 0 49 184.198 0 ↓

Analogs

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Popular Name: 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole 2-[2-chloro-4-[3-(4-methylpipera…

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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 28 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 28 0.34 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 28 0.34 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) 5.56 11.98 -44.59 2 5 1 46 435.979 6 ↓
Hi High (pH 8-9.5) 5.56 9.61 -12.04 1 5 0 44 434.971 6 ↓
Lo Low (pH 4.5-6) 5.56 11.98 -70.08 3 5 2 47 436.987 6 ↓

Analogs

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Popular Name: 2-(3H-benzimidazol-5-yl)-3H-benzo[e]benzimidazole 2-(3H-benzimidazol-5-yl)-3H-benz…

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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) 4.17 8.98 -13.38 2 4 0 57 284.322 1 ↓
Lo Low (pH 4.5-6) 4.17 9.87 -87.57 4 4 2 60 286.338 1 ↓
Lo Low (pH 4.5-6) 4.17 9.4 -33.72 3 4 1 59 285.33 1 ↓

Parameters Provided:

ring.id = 14514
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 = 14514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14514&filter.purchasability=annotated

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