UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[5-(4-benzyl-1-piperidyl)pent-1-ynyl]aniline 4-[5-(4-benzyl-1-piperidyl)pent-…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 380 0.36 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 380 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 380 0.36 Functional ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 380 0.36 Functional ≤ 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) 4.36 13.53 -41.06 3 2 1 30 333.499 5 ↓

Analogs

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Popular Name: N-[4-[5-(4-benzyl-1-piperidyl)pent-1-ynyl]phenyl]acetamide N-[4-[5-(4-benzyl-1-piperidyl)pe…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.29 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1400 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 1400 0.29 Functional ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 1400 0.29 Functional ≤ 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) 4.50 14.56 -46.57 2 3 1 34 375.536 6 ↓

Analogs

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Popular Name: N-[4-[5-(4-benzyl-1-piperidyl)pent-1-ynyl]phenyl]methanesulfonamide N-[4-[5-(4-benzyl-1-piperidyl)pe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 280 0.32 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 280 0.32 Functional ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 1100 0.29 Binding ≤ 10μM
DRD2-8-E Dopamine D2 Receptor (cluster #8 Of 24), Eukaryotic Eukaryotes 2300 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 1100 0.29 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 2300 0.27 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 280 0.32 Functional ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 280 0.32 Functional ≤ 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) 4.52 12.36 -48.85 2 4 1 51 411.591 7 ↓
Hi High (pH 8-9.5) 4.52 12.45 -65.57 1 4 0 53 410.583 7 ↓

Parameters Provided:

ring.id = 228462
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 = 228462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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