UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenyl-1-(1H-pyrrol-3-yl)ethanone 2-phenyl-1-(1H-pyrrol-3-yl)ethanone

Find On: PubMed — Wikipedia — Google

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) 2.11 6.77 -8.98 1 2 0 33 185.226 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenyl)-1-(1H-pyrrol-3-yl)ethanone 2-(4-fluorophenyl)-1-(1H-pyrrol-…

Find On: PubMed — Wikipedia — Google

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) 2.27 6.84 -9.43 1 2 0 33 203.216 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methoxyphenyl)-1-(1H-pyrrol-3-yl)ethanone 2-(4-methoxyphenyl)-1-(1H-pyrrol…

Find On: PubMed — Wikipedia — Google

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) 2.16 6.07 -10.39 1 3 0 42 215.252 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)-1-(1H-pyrrol-3-yl)ethanone 2-(4-chlorophenyl)-1-(1H-pyrrol-…

Find On: PubMed — Wikipedia — Google

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) 2.79 7.29 -8.79 1 2 0 33 219.671 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-3-yl)ethanone 2-(3,4-dimethoxyphenyl)-1-(1H-py…

Find On: PubMed — Wikipedia — Google

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) 1.75 5.96 -13.07 1 4 0 51 245.278 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(3-chlorophenyl)acetyl]-1H-pyrrole-2-carboxylic 4-[2-(3-chlorophenyl)acetyl]-1H-…

Find On: PubMed — Wikipedia — Google

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) 2.57 7.69 -55.85 1 4 -1 73 262.672 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(3-chlorophenyl)acetyl]-1-methyl-pyrrole-2-carboxylic 4-[2-(3-chlorophenyl)acetyl]-1-m…

Find On: PubMed — Wikipedia — Google

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) 2.64 9.31 -45.52 0 4 -1 62 276.699 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[(1E,3E)-4-(hydroxyamino)buta-1,3-dienyl]-1-methyl-pyrrol-3-yl]-2-phenyl-ethanone 1-[5-[(1E,3E)-4-(hydroxyamino)bu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q94F81-1-E Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1480 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 1480 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) 2.61 7.91 -11.81 2 4 0 54 282.343 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide N,N-dimethyl-4-(2-phenylacetyl)-…

Find On: PubMed — Wikipedia — Google

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) 1.79 7.1 -22.53 1 4 0 53 256.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carbonitrile 4-[2-(4-chlorophenyl)acetyl]-1H-…

Find On: PubMed — Wikipedia — Google

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) 2.78 2.1 -16.05 1 3 0 57 244.681 3 ↓

Parameters Provided:

ring.id = 26440
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 = 26440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26440&filter.purchasability=annotated

Embed Link to Results