UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1163584
1163584

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-3-[(4-fluorophenyl)methyl]-5-[[1-(2-methoxy-5-nitro-phenyl)-2,5-dimethyl-pyrrol-3-yl]methylene] (5E)-3-[(4-fluorophenyl)methyl]-…

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) 3.56 12.42 -16.84 1 9 0 115 464.453 6 ↓

Analogs

3659394
3659394

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[1-(4-dimethylaminophenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-3-[(2-fluorophenyl)methyl]imi (5E)-5-[[1-(4-dimethylaminopheny…

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) 3.25 12.66 -13.12 1 6 0 63 432.499 5 ↓

Analogs

660945
660945

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 3.74 14.17 -11.52 1 7 0 86 461.493 7 ↓

Analogs

3659308
3659308

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(3-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]imidazoli (5E)-3-[(2-fluorophenyl)methyl]-…

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) 3.39 11.57 -13.99 1 6 0 69 419.456 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylene]-3-[(2-fluorophenyl)methyl]imidazolidin (5Z)-5-[[2,5-dimethyl-1-(4-nitro…

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) 3.10 13.19 -13.88 1 8 0 106 434.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-3-[(2,5-dichlorophenyl)methyl]im (5Z)-5-[[1-(4-tert-butylphenyl)-…

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) 6.02 15.63 -8.03 1 5 0 60 496.438 5 ↓

Analogs

8450569
8450569

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[1-(4-dimethylaminophenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-3-(m-tolylmethyl)imidazolidin (5Z)-5-[[1-(4-dimethylaminopheny…

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) 3.56 13.57 -9.91 1 6 0 63 428.536 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxo-imidazolidin-4-ylidene]methyl]-2,5-dimethyl-pyrrol-1 3-[3-[(Z)-[1-[(2-fluorophenyl)me…

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) 3.28 12.97 -53.32 1 7 -1 100 446.458 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 4.39 14.39 -13.68 1 7 0 86 477.948 7 ↓

Analogs

1163629
1163629

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-3-[(4-fluorophenyl)methyl]imidazolid (5Z)-5-[[1-(4-chlorophenyl)-2,5-…

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) 3.87 13.11 -8.65 1 5 0 60 423.875 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-3-(4-chlorobenzyl)-5-[(2,5-dimethyl-1-phenyl-pyrrol-3-yl)methylene]hydantoin (5E)-3-(4-chlorobenzyl)-5-[(2,5-…

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) 3.71 1.13 -10.11 1 5 0 59 405.885 4 ↓

Parameters Provided:

ring.id = 95457
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 = 95457 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=95457&filter.purchasability=annotated

Embed Link to Results