UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S)-N-[3-[[4-methyl-5-(4-methyloxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluo (1S,4R,5S)-N-[3-[[4-methyl-5-(4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 631 0.26 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 501 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 501.187234 0.27 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 125.892541 0.29 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 251.188643 0.28 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3162.27766 0.23 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 125.892541 0.29 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 251.188643 0.28 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) 4.75 11.7 -58.92 2 6 1 73 478.564 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S,5S)-N-[3-[[4-methyl-5-(4-methyloxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluo (1S,4S,5S)-N-[3-[[4-methyl-5-(4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 251 0.28 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2512 0.24 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 3162 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 251.188643 0.28 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3162.27766 0.23 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 251.188643 0.28 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2511.88643 0.24 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) 4.75 11.72 -59.27 2 6 1 73 478.564 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-[[4-methyl-5-(4-methyloxazol-5-yl)-1,2,4-tria (1S,4R,5S)-1-[2-fluoro-4-(triflu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 631 0.26 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 200 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 199.526231 0.28 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 3.16227766 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 630.957344 0.26 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 199.526231 0.28 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 3.16227766 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 630.957344 0.26 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) 4.84 11.67 -60.78 2 6 1 73 496.554 9 ↓

Parameters Provided:

ring.id = 366933
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 = 366933 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366933&filter.purchasability=annotated

Embed Link to Results