UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-4-[5-(4-pyridyl)-7,8-dihydronaphthalen-2-yl]phenol 2-fluoro-4-[5-(4-pyridyl)-7,8-di…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2748 0.32 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 991 0.35 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 188 0.39 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2114 0.33 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 991 0.35 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 188 0.39 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 2748 0.32 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 991 0.35 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 188 0.39 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 2114 0.33 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) 4.63 9.33 -9.06 1 2 0 33 317.363 2 ↓
Hi High (pH 8-9.5) 4.63 10.1 -48.36 0 2 -1 36 316.355 2 ↓
Lo Low (pH 4.5-6) 4.63 9.79 -39.01 2 2 1 34 318.371 2 ↓

Parameters Provided:

ring.id = 519616
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 = 519616 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=519616&filter.purchasability=annotated

Embed Link to Results