UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33817449
33817449
38152405
38152405
38152406
38152406
38152407
38152407
38152415
38152415

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 11 0.29 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 111 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 11 0.29 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 11 0.29 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 111 0.26 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) 5.46 14.12 -57.97 1 7 1 71 542.766 10 ↓

Analogs

38152405
38152405
38152406
38152406
38152407
38152407
38152415
38152415
38152416
38152416

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 11 0.29 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 111 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 11 0.29 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 11 0.29 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 111 0.26 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) 5.46 13.7 -53.9 1 7 1 71 542.766 10 ↓

Parameters Provided:

ring.id = 13736
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 = 13736 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13736&filter.purchasability=annotated

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