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Analogs

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Popular Name: 4-(5-cyano-7-isopropyl-1,3-benzoxazol-2-yl)-N-[[1-[6-(trifluoromethyl)-2-pyridyl]-4-piperidyl]methyl 4-(5-cyano-7-isopropyl-1,3-benzo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 37 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 37 0.26 Binding ≤ 1μM
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 37 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) 6.11 12.64 -18.14 1 7 0 95 547.581 7 ↓

Analogs

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Popular Name: 4-(5-cyano-7-isopropyl-1,3-benzoxazol-2-yl)-N-[[1-(6-methoxy-2-pyridyl)-4-piperidyl]methyl]benzamide 4-(5-cyano-7-isopropyl-1,3-benzo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 110 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 110 0.26 Binding ≤ 1μM
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 110 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) 5.54 10.27 -16.86 1 8 0 104 509.61 7 ↓

Analogs

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Popular Name: 4-(5-cyano-7-isopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)-2-pyridyl]-4-piperidyl]methyl 4-(5-cyano-7-isopropyl-1,3-benzo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 61 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 61 0.25 Binding ≤ 1μM
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 61 0.25 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) 5.99 12.61 -15.32 1 7 0 95 547.581 7 ↓

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 114 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 114 0.24 Binding ≤ 1μM
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 114 0.24 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) 4.98 12.26 -18.62 1 9 0 121 537.62 8 ↓
Lo Low (pH 4.5-6) 4.98 12.59 -48.39 2 9 1 123 538.628 8 ↓

Parameters Provided:

ring.id = 466259
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 = 466259 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=466259&filter.purchasability=annotated

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