UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40972452
40972452

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Popular Name: 4-[(1R)-6-(4-fluorophenyl)tetralin-1-yl]pyridine 4-[(1R)-6-(4-fluorophenyl)tetral…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 518 0.38 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 163 0.41 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2173 0.34 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 518 0.38 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 163 0.41 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 518 0.38 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 163 0.41 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 2173 0.34 ADME/T ≤ 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) 4.93 12.05 -5.87 0 1 0 13 303.38 2 ↓
Lo Low (pH 4.5-6) 4.93 12.51 -37.11 1 1 1 14 304.388 2 ↓

Analogs

40972450
40972450

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Popular Name: 4-[(1S)-6-(4-fluorophenyl)tetralin-1-yl]pyridine 4-[(1S)-6-(4-fluorophenyl)tetral…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 518 0.38 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 163 0.41 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2173 0.34 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 518 0.38 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 163 0.41 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 518 0.38 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 163 0.41 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 2173 0.34 ADME/T ≤ 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) 4.93 12.05 -5.83 0 1 0 13 303.38 2 ↓
Lo Low (pH 4.5-6) 4.93 12.51 -37.11 1 1 1 14 304.388 2 ↓

Parameters Provided:

ring.id = 519619
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 = 519619 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=519619&filter.purchasability=annotated

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