UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-bis(phenylsulfanyl)quinoline-5,8-dione 6,7-bis(phenylsulfanyl)quinoline…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 3680 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 3680 0.29 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) 3.72 11.22 -12.41 0 3 0 47 375.474 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: octyl octyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 7100 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 7100 0.18 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) 5.05 13.45 -19.38 2 9 0 131 524.577 11 ↓
Lo Low (pH 4.5-6) 5.05 13.81 -38.2 3 9 1 132 525.585 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-2-methyl-7-(1-methylene-2-oxo-propyl)quinoline-5,8-dione 6-bromo-2-methyl-7-(1-methylene-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.55 5.95 -9.82 0 4 0 64 320.142 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-bis(1-methylene-2-oxo-propyl)quinoline-5,8-dione 6,7-bis(1-methylene-2-oxo-propyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.42 6.33 -12.62 0 5 0 81 295.294 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-6,7-bis(1-methylene-2-oxo-propyl)quinoline-5,8-dione 2-methyl-6,7-bis(1-methylene-2-o…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.36 6.85 -12.5 0 5 0 81 309.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-6-(1-methylene-2-oxo-propyl)quinoline-5,8-dione 7-chloro-6-(1-methylene-2-oxo-pr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.36 5.3 -10.75 0 4 0 64 261.664 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-2-methyl-6-(1-methylene-2-oxo-propyl)quinoline-5,8-dione 7-bromo-2-methyl-6-(1-methylene-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.55 6.02 -10.29 0 4 0 64 320.142 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-7-(1-methylene-2-oxo-propyl)quinoline-5,8-dione 6-chloro-7-(1-methylene-2-oxo-pr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.36 5.34 -10.33 0 4 0 64 261.664 2 ↓

Parameters Provided:

ring.id = 13840
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 = 13840 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13840&filter.purchasability=annotated

Embed Link to Results