UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

17979
17979

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Popular Name: N-[2-(4-butyl-4-methyl-piperazin-4-ium-1-yl)ethyl]-3-isopropyl-2-oxo-benzimidazole-1-carboxamide N-[2-(4-butyl-4-methyl-piperazin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 66 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 66.3 0.35 Binding ≤ 1μM
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 66.3 0.35 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) -1.02 10.92 -37.26 1 7 1 59 402.563 7 ↓
Mid Mid (pH 6-8) -1.02 13.24 -111.79 2 7 2 60 403.571 7 ↓

Analogs

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Popular Name: N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-3-isopropyl-2-oxo-benzimidazole-1-carboxamide N-[2-(4,4-dimethylpiperazin-4-iu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 69 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 68.5 0.39 Binding ≤ 1μM
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 68.5 0.39 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) -2.46 9.02 -37.3 1 7 1 59 360.482 4 ↓
Mid Mid (pH 6-8) -2.46 11.34 -107.99 2 7 2 60 361.49 4 ↓

Analogs

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Popular Name: N-[2-(4-allyl-4-methyl-piperazin-4-ium-1-yl)ethyl]-3-isopropyl-2-oxo-benzimidazole-1-carboxamide N-[2-(4-allyl-4-methyl-piperazin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 56.3 0.36 Binding ≤ 1μM
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 56.3 0.36 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) -1.81 9.98 -36.37 1 7 1 59 386.52 6 ↓
Mid Mid (pH 6-8) -1.81 12.31 -109.83 2 7 2 60 387.528 6 ↓

Analogs

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Popular Name: 6-fluoro-3-isopropyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitro-2-oxo-benzimidazole-1-carboxamide 6-fluoro-3-isopropyl-N-[2-(4-met…

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Activity (Go SEA)

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) 1.55 8.16 -42.16 2 10 1 110 409.442 5 ↓
Mid Mid (pH 6-8) 1.55 8.04 -43.9 2 10 1 110 409.442 5 ↓
Mid Mid (pH 6-8) 1.55 5.7 -9.44 1 10 0 108 408.434 5 ↓

Parameters Provided:

ring.id = 228703
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 = 228703 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=228703&filter.purchasability=annotated

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