UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21984495
21984495
22061272
22061272
22061274
22061274
23586802
23586802
23586806
23586806

Draw Identity 99% 90% 80% 70%

Popular Name: Topiramate Topiramate

Find On: PubMed — Wikipedia — Google

Vendors

And 19 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH-2-A Carbonic Anhydrase (cluster #2 Of 2), Archaea Archaea 8900 0.32 Binding ≤ 10μM
CYNT-3-B Carbonic Anhydrase (cluster #3 Of 3), Bacterial Bacteria 474 0.40 Binding ≤ 10μM
P96878-2-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial Bacteria 3020 0.35 Binding ≤ 10μM
Y1284-2-B Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial Bacteria 612 0.40 Binding ≤ 10μM
B5SU02-4-E Alpha Carbonic Anhydrase (cluster #4 Of 6), Eukaryotic Eukaryotes 29 0.48 Binding ≤ 10μM
C0IX24-3-E Carbonic Anhydrase (cluster #3 Of 5), Eukaryotic Eukaryotes 367 0.41 Binding ≤ 10μM
CAH1-8-E Carbonic Anhydrase I (cluster #8 Of 12), Eukaryotic Eukaryotes 8900 0.32 Binding ≤ 10μM
CAH12-6-E Carbonic Anhydrase XII (cluster #6 Of 9), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
CAH13-3-E Carbonic Anhydrase XIII (cluster #3 Of 7), Eukaryotic Eukaryotes 47 0.47 Binding ≤ 10μM
CAH14-5-E Carbonic Anhydrase XIV (cluster #5 Of 8), Eukaryotic Eukaryotes 1460 0.37 Binding ≤ 10μM
CAH15-5-E Carbonic Anhydrase 15 (cluster #5 Of 6), Eukaryotic Eukaryotes 78 0.45 Binding ≤ 10μM
CAH2-10-E Carbonic Anhydrase II (cluster #10 Of 15), Eukaryotic Eukaryotes 8900 0.32 Binding ≤ 10μM
CAH3-4-E Carbonic Anhydrase III (cluster #4 Of 6), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH4-7-E Carbonic Anhydrase IV (cluster #7 Of 16), Eukaryotic Eukaryotes 54 0.46 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 30 0.48 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH7-5-E Carbonic Anhydrase VII (cluster #5 Of 8), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
CAH9-7-E Carbonic Anhydrase IX (cluster #7 Of 11), Eukaryotic Eukaryotes 58 0.46 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.42 Functional ≤ 10μM
CAH2-2-E Carbonic Anhydrase II (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.53 Functional ≤ 10μM
CAH4-2-E Carbonic Anhydrase IV (cluster #2 Of 2), Eukaryotic Eukaryotes 54 0.46 Functional ≤ 10μM
CAN-2-F Carbonic Anhydrase (cluster #2 Of 3), Fungal Fungi 110 0.44 Binding ≤ 10μM
Q3I4V7-4-F Carbonic Anhydrase 2 (cluster #4 Of 4), Fungal Fungi 370 0.41 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 1110 0.38 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) 0.16 -1.52 -44.79 1 9 -1 113 338.358 3 ↓
Mid Mid (pH 6-8) 0.16 -2 -12.26 2 9 0 116 339.366 3 ↓

Analogs

1530622
1530622
1530619
1530619

Draw Identity 99% 90% 80% 70%

Popular Name: Dorzolamide Dorzolamide

Find On: PubMed — Wikipedia — Google

Vendors

And 36 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH-1-A Carbonic Anhydrase (cluster #1 Of 2), Archaea Archaea 410 0.47 Binding ≤ 10μM
CYNT-3-B Carbonic Anhydrase (cluster #3 Of 3), Bacterial Bacteria 99 0.52 Binding ≤ 10μM
P96878-2-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial Bacteria 137 0.51 Binding ≤ 10μM
Y1284-2-B Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial Bacteria 744 0.45 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 18 0.57 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 113 0.51 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 500 0.46 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 18 0.57 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 27 0.56 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 61 0.53 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 9000 0.37 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 8000 0.38 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 45 0.54 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 42 0.54 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 33 0.55 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 10 0.59 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 52 0.54 Binding ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 110 0.51 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 9 0.59 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) -0.18 -2.47 -67.13 4 6 1 111 325.457 3 ↓
Hi High (pH 8-9.5) -0.18 -2.98 -51.75 2 6 -1 104 323.441 3 ↓
Mid Mid (pH 6-8) -0.18 -1.99 -75.56 3 6 0 108 324.449 3 ↓

Parameters Provided:

target.name = CYNT-3-B
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 'CYNT-3-B' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CYNT-3-B&target.type=B10&filter.purchasability=purchasable

Embed Link to Results