UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(2-propylbenzo[f]benzimidazol-3-yl)methyl]phenyl]benzoic 2-[4-[(2-propylbenzo[f]benzimida…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 260 0.29 Binding ≤ 1μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 260 0.29 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) 6.73 16.93 -55.92 0 4 -1 58 419.504 6 ↓
Lo Low (pH 4.5-6) 6.73 17.19 -63.07 1 4 0 59 420.512 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]-2-propyl-pentanamide N-[4-(1H-benzo[f]benzimidazol-2-…

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) 7.13 12.6 -14.86 2 4 0 58 385.511 7 ↓
Lo Low (pH 4.5-6) 7.13 13.02 -31.26 3 4 1 59 386.519 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]-2-(p-tolylsulfanyl)acetamide N-[4-(1H-benzo[f]benzimidazol-2-…

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) 6.39 13.18 -19.09 2 4 0 58 423.541 5 ↓
Lo Low (pH 4.5-6) 6.39 13.59 -35.8 3 4 1 59 424.549 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitrobenzoic-acid-3-(1H-benzo[f]benzimidazol-2-yl)propyl-ester 4-nitrobenzoic-acid-3-(1H-benzo[…

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) 4.90 0.9 -14.39 1 7 0 100 375.384 7 ↓

Parameters Provided:

ring.id = 191599
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 = 191599 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=191599&filter.purchasability=annotated

Embed Link to Results