UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.71 0.39 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.71 0.39 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) 3.05 11.05 -26.55 2 7 0 104 450.445 8 ↓
Mid Mid (pH 6-8) 3.05 11.55 -55.7 3 7 1 105 451.453 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 815 0.33 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 815 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 815 0.33 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 815 0.33 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 815 0.33 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) 4.08 10.97 -36.14 2 4 1 52 355.364 6 ↓
Mid Mid (pH 6-8) 4.08 10.49 -13.28 1 4 0 51 354.356 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.32 Binding ≤ 10μM
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_RAT P97583 Bradykinin B1 Receptor, Rat 35.3 0.32 Binding ≤ 1μM
BKRB1_RABIT P48748 Bradykinin B1 Receptor, Rabit 0.69 0.39 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.4 0.40 Binding ≤ 1μM
BKRB1_RAT P97583 Bradykinin B1 Receptor, Rat 35.3 0.32 Binding ≤ 10μM
BKRB1_RABIT P48748 Bradykinin B1 Receptor, Rabit 0.69 0.39 Binding ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.4 0.40 Binding ≤ 10μM
BKRB1_RABIT P48748 Bradykinin B1 Receptor, Rabit 2.4 0.37 Functional ≤ 10μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.25 0.41 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) 3.74 11.9 -26.42 2 7 0 104 466.9 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 11.8 0.35 Binding ≤ 1μM
BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 11.8 0.35 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) 4.20 10.97 -19.71 2 6 0 80 443.425 9 ↓

Parameters Provided:

ring.id = 79039
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 = 79039 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=79039&filter.purchasability=annotated

Embed Link to Results