ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAN1-1-E	Calpain 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	0.38	Binding ≤ 10μM
CAN2-1-E	Calpain 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.40	Binding ≤ 10μM
CANX-1-E	Calpain 1/2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.40	Binding ≤ 10μM
CATB-1-E	Cathepsin B (cluster #1 Of 6), Eukaryotic	Eukaryotes	25	0.38	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	1270	0.29	Binding ≤ 10μM
CPNS1-1-E	Calpain Small Subunit 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.37	Binding ≤ 10μM
Q3HTL5-1-E	Falcipain 2B (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
Q9N6S8-1-E	Falcipain 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
CAN1-1-E	Calpain 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	700	0.31	Functional ≤ 10μM
CAN2-1-E	Calpain 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	700	0.31	Functional ≤ 10μM
CPNS1-1-E	Calpain Small Subunit 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	700	0.31	Functional ≤ 10μM
Z100494-1-O	C2C12 (Myoblast Cells) (cluster #1 Of 1), Other	Other	10000	0.25	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3981	0.27	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)	5.17	8.75	-13.99	2	6	0	85	382.46	10	↓ MOL2 SDF SMILES Flexibase

1996112

Analogs

1534489

Draw Identity 99% 90% 80% 70%

Popular Name: MDL-2170 MDL-2170

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAN1-1-E	Calpain 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	0.38	Binding ≤ 10μM
CAN2-1-E	Calpain 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.40	Binding ≤ 10μM
CANX-1-E	Calpain 1/2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.40	Binding ≤ 10μM
CATB-1-E	Cathepsin B (cluster #1 Of 6), Eukaryotic	Eukaryotes	25	0.38	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	1270	0.29	Binding ≤ 10μM
CPNS1-1-E	Calpain Small Subunit 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.37	Binding ≤ 10μM
Q3HTL5-1-E	Falcipain 2B (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
Q9N6S8-1-E	Falcipain 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
CAN1-1-E	Calpain 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	700	0.31	Functional ≤ 10μM
CAN2-1-E	Calpain 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	700	0.31	Functional ≤ 10μM
CPNS1-1-E	Calpain Small Subunit 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	700	0.31	Functional ≤ 10μM
Z100494-1-O	C2C12 (Myoblast Cells) (cluster #1 Of 1), Other	Other	10000	0.25	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3981	0.27	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)	5.17	8.75	-13.21	2	6	0	85	382.46	10	↓ MOL2 SDF SMILES Flexibase

2096472

Analogs

2172613
39854220
39854221

Draw Identity 99% 90% 80% 70%

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And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1-1-E	11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5210	0.27	Binding ≤ 10μM
DHI1-1-E	11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4170	0.28	Functional ≤ 10μM
Z100494-1-O	C2C12 (Myoblast Cells) (cluster #1 Of 1), Other	Other	4170	0.28	Functional ≤ 10μM
Z80006-1-O	3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other	Other	3900	0.28	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)	1.65	6.47	-16.03	1	6	0	82	373.449	6	↓ MOL2 SDF SMILES Flexibase

2172613

Analogs

39854220
39854221
2096472

Draw Identity 99% 90% 80% 70%

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
DHI1-1-E	11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5210	0.27	Binding ≤ 10μM
DHI1-1-E	11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4170	0.28	Functional ≤ 10μM
Z100494-1-O	C2C12 (Myoblast Cells) (cluster #1 Of 1), Other	Other	4170	0.28	Functional ≤ 10μM
Z80006-1-O	3T3-L1 (Fibroblast Cells) (cluster #1 Of 1), Other	Other	3900	0.28	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)	1.65	6.47	-15.7	1	6	0	82	373.449	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z100494
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 'Z100494' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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