UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37054692
37054692
37055409
37055409
41685019
41685019
41685020
41685020

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Popular Name: 4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide hydrochloride 4-bromo-N-[2-(diethylamino)ethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 10 0.62 Binding ≤ 10μM
Z100491-2-O Sigma 2 Receptor (cluster #2 Of 2), Other Other 2826 0.43 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) 2.60 4.8 -43.21 2 4 1 51 336.275 7 ↓
Hi High (pH 8-9.5) 2.60 2.68 -7.27 1 4 0 49 335.267 7 ↓

Analogs

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Popular Name: N-[2-(azepan-1-yl)ethyl]-4-bromo-benzenesulfonamide N-[2-(azepan-1-yl)ethyl]-4-bromo…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
Z100491-2-O Sigma 2 Receptor (cluster #2 Of 2), Other Other 198 0.47 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) 3.26 5.86 -45.94 2 4 1 51 362.313 5 ↓
Hi High (pH 8-9.5) 3.26 4.04 -7.35 1 4 0 49 361.305 5 ↓

Analogs

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Popular Name: 4-Iodo-n-(2-pyrrolidin-1-yl-ethyl)-benzenesulfonamide hydrochloride 4-Iodo-n-(2-pyrrolidin-1-yl-ethy…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.65 Binding ≤ 10μM
Z100491-2-O Sigma 2 Receptor (cluster #2 Of 2), Other Other 1002 0.47 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) 2.52 5.08 -44.05 2 4 1 51 381.259 5 ↓
Hi High (pH 8-9.5) 2.52 2.63 -7.28 1 4 0 49 380.251 5 ↓

Analogs

41685019
41685019
41685020
41685020

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Popular Name: 4-bromo-N-[2-(1-piperidyl)ethyl]benzenesulfonamide 4-bromo-N-[2-(1-piperidyl)ethyl]…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.64 Binding ≤ 10μM
Z100491-2-O Sigma 2 Receptor (cluster #2 Of 2), Other Other 459 0.47 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) 2.75 5.3 -44.59 2 4 1 51 348.286 5 ↓
Hi High (pH 8-9.5) 2.75 3.08 -7.53 1 4 0 49 347.278 5 ↓

Analogs

41685019
41685019
41685020
41685020

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Bromo-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide 4-Bromo-N-(2-(pyrrolidin-1-yl)et…

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
Z100491-2-O Sigma 2 Receptor (cluster #2 Of 2), Other Other 1487 0.45 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) 2.25 4.61 -44.23 2 4 1 51 334.259 5 ↓
Hi High (pH 8-9.5) 2.25 2.16 -7.41 1 4 0 49 333.251 5 ↓

Parameters Provided:

target.name = Z100491-2-O
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z100491-2-O' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=Z100491-2-O&target.type=B10&filter.purchasability=purchasable

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