Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_rsn2q15k5rdg5obvmq9bmlh7r4, 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: 2-isopropyl-5-[3-(trifluoromethyl)diazirin-3-yl]phenol 2-isopropyl-5-[3-(trifluoromethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50573-1-O Xenopus Laevis (cluster #1 Of 2), Other Other 3100 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50573 Z50573 Xenopus Laevis 1100 0.49 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) 3.56 0.63 -34.76 2 3 1 50 245.224 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-acetamido-N-benzyl-3-[2-(3-methyldiazirin-3-yl)ethoxy]propanamide (2R)-2-acetamido-N-benzyl-3-[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) 0.36 0.59 -16.09 2 7 0 96 318.377 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-nitro-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl] [2-nitro-4-[3-(trifluoromethyl)d…

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) 4.66 10.35 -54.79 1 9 1 128 462.36 9 ↓

Analogs

38600466
38600466
22049685
22049685
22049690
22049690
22049695
22049695
22049699
22049699

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[(3R,5R,8S,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-spiro[1,2,3,4,5,6,8,9,11,12, (4R)-4-[(3R,5R,8S,9S,10S,12S,13R…

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) 3.75 3.36 -51.25 2 6 -1 109 417.57 4 ↓
Lo Low (pH 4.5-6) 3.75 1.38 -10.09 3 6 0 106 418.578 4 ↓

Analogs

6794597
6794597
6794598
6794598
6795400
6795400

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-spiro[1,2,3,4,5,6,8,9,11,12, (4R)-4-[(3R,5R,8R,9S,10S,12S,13R…

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) 3.75 2.25 -54.25 2 6 -1 109 417.57 4 ↓
Lo Low (pH 4.5-6) 3.75 0.27 -14.25 3 6 0 106 418.578 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-(2-t-Boc-aminoethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoicAcidMethylEster 2-[2-[2-(2-t-Boc-aminoethoxy]eth…

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) 3.33 3.57 -35.22 2 10 1 122 492.471 16 ↓

Parameters Provided:

ring.id = 188214
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 = 188214 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=188214&filter.purchasability=annotated

Embed Link to Results