UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34885360
34885360

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxy-4-methyl-1-piperidyl)-2,2-diphenyl-pentanenitrile 5-(4-hydroxy-4-methyl-1-piperidy…

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) 4.13 10.99 -41.33 2 3 1 48 349.498 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-butyl-4-hydroxy-1-piperidyl)-2,2-diphenyl-pentanenitrile 5-(4-butyl-4-hydroxy-1-piperidyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR1-1-E C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4010 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR1_HUMAN P32246 C-C Chemokine Receptor Type 1, Human 4010 0.26 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) 5.70 13.17 -41.58 2 3 1 48 391.579 9 ↓

Analogs

34885360
34885360

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxy-1-piperidyl)-2,2-diphenyl-pentanenitrile 5-(4-hydroxy-1-piperidyl)-2,2-di…

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) 2.95 10.23 -44.45 2 3 1 48 335.471 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-cyano-4,4-diphenyl-butyl)piperidine-4-carboxamide 1-(4-cyano-4,4-diphenyl-butyl)pi…

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) 3.43 10.14 -51.57 3 4 1 71 362.497 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 4.94 15.02 -48.98 1 4 1 55 391.535 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-cyano-4,4-diphenyl-butyl)piperidine-4-carboxylic 1-(4-cyano-4,4-diphenyl-butyl)pi…

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) 3.95 13.09 -69.39 1 4 0 68 362.473 7 ↓

Parameters Provided:

ring.id = 222314
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 = 222314 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222314&filter.purchasability=annotated

Embed Link to Results