UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-[(4-methoxyphenyl)methyl]-1-(3-phenylprop-2-ynyl)-4-piperidyl]methanol [4-[(4-methoxyphenyl)methyl]-1-(…

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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) 3.87 1.37 -45.24 2 3 1 34 350.482 5 ↓

Analogs

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Popular Name: 4-[3-(4-benzyl-1-piperidyl)prop-1-ynyl]aniline 4-[3-(4-benzyl-1-piperidyl)prop-…

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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) 3.82 12.03 -38.17 3 2 1 30 305.445 3 ↓

Analogs

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Popular Name: N-[4-[3-(4-benzyl-1-piperidyl)prop-1-ynyl]phenyl]acetamide N-[4-[3-(4-benzyl-1-piperidyl)pr…

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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) 3.96 13.05 -45.5 2 3 1 34 347.482 4 ↓

Analogs

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Popular Name: N-[4-[3-(4-benzyl-1-piperidyl)prop-1-ynyl]phenyl]methanesulfonamide N-[4-[3-(4-benzyl-1-piperidyl)pr…

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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 150 0.35 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 150 0.35 Functional ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 2200 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 2200 0.29 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 150 0.35 Functional ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 150 0.35 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) 3.98 10.77 -50.21 2 4 1 51 383.537 5 ↓
Hi High (pH 8-9.5) 3.98 10.83 -64.73 1 4 0 53 382.529 5 ↓
Hi High (pH 8-9.5) 3.98 8.6 -41.82 0 4 -1 51 381.521 5 ↓

Parameters Provided:

ring.id = 96078
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 = 96078 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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