UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylene-cyclohexyl]methyl]-4-methoxy-phenol 5-bromo-2-[[(1S,3R)-3-bromo-2,2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 449 0.42 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2465 0.37 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3210 0.37 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 549 0.42 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 354 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 449 0.42 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 490 0.42 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 449 0.42 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 2465 0.37 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 490 0.42 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 354 0.43 Functional ≤ 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) 6.06 7.47 -4.98 1 2 0 29 418.169 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylene-cyclohexyl]methyl]-4-methoxy-phenol 5-bromo-2-[[(1R,3R)-3-bromo-2,2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 238 0.44 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2465 0.37 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3210 0.37 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 35 0.50 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 238 0.44 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 343 0.43 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 238 0.44 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 3210 0.37 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 343 0.43 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 3500 0.36 Functional ≤ 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) 6.06 7.84 -5.28 1 2 0 29 418.169 3 ↓

Parameters Provided:

ring.id = 139874
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 = 139874 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139874&filter.purchasability=annotated

Embed Link to Results