UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(4-cyclohexylbenzoyl)-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-2-yl]-N-(4-hydroxybutyl)acetam 2-[8-(4-cyclohexylbenzoyl)-1-oxo…

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) 4.17 10.56 -18.46 2 8 0 93 546.712 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(4-cyclohexylbenzoyl)-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-2-yl]-N-(3-hydroxypropyl)aceta 2-[8-(4-cyclohexylbenzoyl)-1-oxo…

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) 3.90 9.79 -16.92 2 8 0 93 532.685 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(4-cyclohexylbenzoyl)-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-2-yl]-N-(hydroxymethyl)acetami 2-[8-(4-cyclohexylbenzoyl)-1-oxo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPCL1-1-E Niemann-Pick C1-like Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8300 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPCL1_HUMAN Q9UHC9 Niemann-Pick C1-like Protein 1, Human 8300 0.19 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) 3.62 7.58 -18.8 2 8 0 93 504.631 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(4-cyclohexylbenzoyl)-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-2-yl]-N-(2-hydroxyethyl)acetam 2-[8-(4-cyclohexylbenzoyl)-1-oxo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPCL1-1-E Niemann-Pick C1-like Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPCL1_HUMAN Q9UHC9 Niemann-Pick C1-like Protein 1, Human 2000 0.21 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) 3.63 9.04 -16.59 2 8 0 93 518.658 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(4-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido 2-[8-(4-cyclohexylbenzoyl)-4-oxo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPCL1-1-E Niemann-Pick C1-like Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPCL1_HUMAN Q9UHC9 Niemann-Pick C1-like Protein 1, Human 2100 0.19 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) 3.42 8.51 -27.6 2 10 0 119 595.766 9 ↓

Parameters Provided:

ring.id = 464223
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 = 464223 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=464223&filter.purchasability=annotated

Embed Link to Results