Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_bi5qbf0e43243k6e10h8hgj082, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(4-phenoxyphenyl)ethylideneamino]thiourea [1-(4-phenoxyphenyl)ethylideneam…

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
Q95PM0-2-E Rhodesain (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.36 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) 3.59 7.64 -17.27 3 4 0 62 285.372 4 ↓
Ref Reference (pH 7) 3.55 7.85 -12.77 3 4 0 60 285.372 5 ↓

Analogs

4401071
4401071

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-biphenylyl)ethanone thiosemicarbazone 1-(4-biphenylyl)ethanone thiosem…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 5000 0.39 Binding ≤ 10μM
Q95PM0-2-E Rhodesain (cluster #2 Of 3), Eukaryotic Eukaryotes 90 0.52 Binding ≤ 10μM
Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.37 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) 3.59 8.41 -12.09 3 3 0 50 269.373 4 ↓

Analogs

37858367
37858367

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(3-bromophenyl)ethylideneamino]thiourea [1-(3-bromophenyl)ethylideneamin…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 60 0.72 Binding ≤ 10μM
Q95PM0-2-E Rhodesain (cluster #2 Of 3), Eukaryotic Eukaryotes 50 0.73 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) 2.62 5.4 -17.45 3 3 0 52 272.171 2 ↓

Parameters Provided:

target.name = Q95PM0-2-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Q95PM0-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Q95PM0-2-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results