UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006341 DNC006341

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2391 0.52 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.74 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 13 0.74 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 2391 0.52 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 13 0.74 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) 2.58 8.26 -5.08 0 1 0 13 193.249 1 ↓
Lo Low (pH 4.5-6) 2.58 8.54 -35.39 1 1 1 14 194.257 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006351 DNC006351

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 5684 0.43 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.69 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5700 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 4 0.69 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 5684 0.43 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 4 0.69 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 5700 0.43 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) 2.61 7.56 -6.6 0 2 0 22 223.275 2 ↓
Lo Low (pH 4.5-6) 2.61 7.84 -37.87 1 2 1 23 224.283 2 ↓

Parameters Provided:

ring.id = 226584
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 = 226584 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=226584&filter.purchasability=annotated

Embed Link to Results