ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

43202870

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- CCH0012957
Chembo Pharma
- KB-75253

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATC-2-E	Dipeptidyl Peptidase I (cluster #2 Of 3), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	40	0.52	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	501	0.44	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.42	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.80	5.93	-11.49	1	5	0	73	423.13	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.13	-33.48	1	5	0	76	423.13	3	↓ MOL2 SDF SMILES Flexibase

4095645

Analogs

4475165
13493525

Draw Identity 99% 90% 80% 70%

Popular Name: E-64 E-64

Find On: PubMed — Wikipedia — Google

Vendors

Ryan Scientific
- 107-58751
Sigma Aldrich (Building Blocks)
- E3132|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB-1-E	Cathepsin B (cluster #1 Of 6), Eukaryotic	Eukaryotes	16	0.44	Binding ≤ 10μM
CATC-1-E	Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic	Eukaryotes	770	0.34	Binding ≤ 10μM
CATH-1-E	Cathepsin H (cluster #1 Of 2), Eukaryotic	Eukaryotes	190	0.38	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	47	0.41	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	7	0.46	Binding ≤ 10μM
PAPA1-2-E	Papain (cluster #2 Of 2), Eukaryotic	Eukaryotes	47	0.41	Binding ≤ 10μM
Q9N6S8-1-E	Falcipain 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	58	0.41	Binding ≤ 10μM
Q9NBA7-1-E	Cysteine Protease Falcipain-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	75	0.40	Binding ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	9300	0.28	Functional ≤ 10μM
Z50426-3-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other	Other	2500	0.31	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.37	1.58	-72.44	7	10	0	174	357.411	12	↓ MOL2 SDF SMILES Flexibase

4475165

Analogs

13493525
4095645

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Anward
- ANW-71599

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB-1-E	Cathepsin B (cluster #1 Of 6), Eukaryotic	Eukaryotes	16	0.44	Binding ≤ 10μM
CATC-1-E	Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic	Eukaryotes	770	0.34	Binding ≤ 10μM
CATH-1-E	Cathepsin H (cluster #1 Of 2), Eukaryotic	Eukaryotes	190	0.38	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	47	0.41	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	7	0.46	Binding ≤ 10μM
PAPA1-2-E	Papain (cluster #2 Of 2), Eukaryotic	Eukaryotes	47	0.41	Binding ≤ 10μM
Q9N6S8-1-E	Falcipain 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	58	0.41	Binding ≤ 10μM
Q9NBA7-1-E	Cysteine Protease Falcipain-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	75	0.40	Binding ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	9300	0.28	Functional ≤ 10μM
Z50426-3-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other	Other	2500	0.31	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.37	1.94	-73.1	7	10	0	174	357.411	12	↓ MOL2 SDF SMILES Flexibase

36379291

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- HCH0316560

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATC-3-E	Dipeptidyl Peptidase I (cluster #3 Of 3), Eukaryotic	Eukaryotes	35	0.47	Binding ≤ 10μM
CATH-2-E	Cathepsin H (cluster #2 Of 2), Eukaryotic	Eukaryotes	126	0.44	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	23	0.49	Binding ≤ 10μM
CATL1-5-E	Cathepsin L (cluster #5 Of 5), Eukaryotic	Eukaryotes	117	0.44	Binding ≤ 10μM
CATL2-1-E	Cathepsin L2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	240	0.42	Binding ≤ 10μM
CATS-1-E	Cathepsin S (cluster #1 Of 2), Eukaryotic	Eukaryotes	16	0.50	Binding ≤ 10μM
CATZ-1-E	Cathepsin Z (cluster #1 Of 1), Eukaryotic	Eukaryotes	933	0.38	Binding ≤ 10μM
CYSP-4-E	Cruzipain (cluster #4 Of 4), Eukaryotic	Eukaryotes	10	0.51	Binding ≤ 10μM
PAPA1-1-E	Papain (cluster #1 Of 2), Eukaryotic	Eukaryotes	45	0.47	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.30	9.43	-10.66	1	6	0	79	300.272	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = CATC_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CATC\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=CATC_HUMAN&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "CATC_HUMAN"        

    });
</script>