UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5E)-5-[(6-bromo-1H-indol-3-yl)methylene]-3-ethyl-2-imino-1-methyl-imidazolidin-4-one (5E)-5-[(6-bromo-1H-indol-3-yl)m…

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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) 1.08 9.62 -7.84 2 5 0 67 347.216 2 ↓
Mid Mid (pH 6-8) 1.08 9.61 -36.62 3 5 1 68 348.224 2 ↓

Analogs

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Popular Name: 3-ethyl-2-imino-5-(1H-indol-3-ylmethylene)-1-methyl-imidazolidin-4-one 3-ethyl-2-imino-5-(1H-indol-3-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 655 0.43 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 8323 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 655 0.43 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 655 0.43 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 8323 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) 0.30 8.54 -8.78 2 5 0 67 268.32 2 ↓
Mid Mid (pH 6-8) 0.30 8.52 -36.41 3 5 1 68 269.328 2 ↓
Mid Mid (pH 6-8) 0.30 8.55 -8.86 2 5 0 67 268.32 2 ↓

Analogs

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Popular Name: (5E)-5-[(5-chloro-1H-indol-3-yl)methylene]-2-imino-1,3-dimethyl-imidazolidin-4-one (5E)-5-[(5-chloro-1H-indol-3-yl)…

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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) 0.58 8.62 -7.98 2 5 0 67 288.738 1 ↓
Lo Low (pH 4.5-6) 0.58 8.61 -35.6 3 5 1 68 289.746 1 ↓

Analogs

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Popular Name: (5E)-5-[(6-fluoro-1H-indol-3-yl)methylene]-2-imino-1,3-dimethyl-imidazolidin-4-one (5E)-5-[(6-fluoro-1H-indol-3-yl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 235 0.46 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2114 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 235 0.46 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 235 0.46 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 2114 0.40 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) 0.06 8.18 -8.43 2 5 0 67 272.283 1 ↓
Lo Low (pH 4.5-6) 0.06 8.17 -37.49 3 5 1 68 273.291 1 ↓

Parameters Provided:

ring.id = 38708
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 = 38708 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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