UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(4-chloro-3-fluoro-phenyl)-N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]oxamide N'-(4-chloro-3-fluoro-phenyl)-N-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ENV-1-V Envelope Glycoprotein Gp160 (cluster #1 Of 2), Viral Viruses 1200 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 1200 0.33 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) 2.35 4.4 -7.85 3 5 0 70 361.804 4 ↓
Hi High (pH 8-9.5) 2.54 3.59 -38.95 2 5 -1 77 360.796 4 ↓
Lo Low (pH 4.5-6) 2.35 5.69 -47.93 4 5 1 75 362.812 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(4-chloro-3-fluoro-phenyl)-N-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]oxamide N'-(4-chloro-3-fluoro-phenyl)-N-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ENV-1-V Envelope Glycoprotein Gp160 (cluster #1 Of 2), Viral Viruses 1200 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 1200 0.33 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) 2.35 4.44 -8.59 3 5 0 70 361.804 4 ↓
Hi High (pH 8-9.5) 2.54 3.63 -39.26 2 5 -1 77 360.796 4 ↓
Lo Low (pH 4.5-6) 2.35 5.69 -47.84 4 5 1 75 362.812 4 ↓

Parameters Provided:

ring.id = 34788
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 = 34788 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=34788&filter.purchasability=annotated

Embed Link to Results