ZINC 12

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	2512	0.28	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.43	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	10000	0.25	Binding ≤ 10μM
CATS-1-E	Cathepsin S (cluster #1 Of 2), Eukaryotic	Eukaryotes	16	0.39	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3160	0.28	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)	2.65	6.28	-64.28	4	6	1	109	392.405	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.12	-18.7	3	6	0	105	391.397	8	↓ MOL2 SDF SMILES Flexibase

43202870

Analogs

Draw Identity 99% 90% 80% 70%

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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

3813507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Z-FY-CHO Z-FY-CHO

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAN2-1-E	Calpain 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	184	0.29	Binding ≤ 10μM
CATB-1-E	Cathepsin B (cluster #1 Of 6), Eukaryotic	Eukaryotes	85	0.30	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.37	-2.7	-18.02	3	7	0	104	446.503	11	↓ MOL2 SDF SMILES Flexibase

4095645

Analogs

4475165
13493525

Draw Identity 99% 90% 80% 70%

Popular Name: E-64 E-64

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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%

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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

13676558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	4100	0.34	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	520	0.40	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	620	0.40	Binding ≤ 10μM
PAPA1-1-E	Papain (cluster #1 Of 2), Eukaryotic	Eukaryotes	260	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)	3.61	5.18	-13.56	2	6	0	91	303.362	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	2.8	-43.27	1	6	-1	98	302.354	7	↓ MOL2 SDF SMILES Flexibase

14210455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Boceprevir Boceprevir

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Vendors

Toronto Research Chemicals
- B674500
- B674502

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	6200	0.20	Binding ≤ 10μM
CATF-1-E	Cathepsin F (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.23	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	40	0.28	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	760	0.23	Binding ≤ 10μM
CATL2-1-E	Cathepsin L2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	75	0.27	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	120	0.26	Binding ≤ 10μM
CMA1-1-E	Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.28	Binding ≤ 10μM
Z50643-1-O	Hepatitis C Virus (cluster #1 Of 2), Other	Other	14	0.30	Binding ≤ 10μM
Z50643-5-O	Hepatitis C Virus (cluster #5 Of 5), Other	Other	200	0.25	Functional ≤ 10μM
A3EZI9-2-V	Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral	Viruses	14	0.30	Binding ≤ 10μM
A3EZI9-2-V	Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral	Viruses	14	0.30	Binding ≤ 10μM
D2K2A8-1-V	Hepatitis C Virus NS4A Protein (cluster #1 Of 1), Viral	Viruses	14	0.30	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)	1.80	6.12	-12.14	5	10	0	151	519.687	10	↓ MOL2 SDF SMILES Flexibase

14210457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Boceprevir Boceprevir

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Vendors

Toronto Research Chemicals
- B674500
- B674502

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	6200	0.20	Binding ≤ 10μM
CATF-1-E	Cathepsin F (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.23	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	40	0.28	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	760	0.23	Binding ≤ 10μM
CATL2-1-E	Cathepsin L2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	75	0.27	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	120	0.26	Binding ≤ 10μM
CMA1-1-E	Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.28	Binding ≤ 10μM
Z50643-1-O	Hepatitis C Virus (cluster #1 Of 2), Other	Other	14	0.30	Binding ≤ 10μM
Z50643-5-O	Hepatitis C Virus (cluster #5 Of 5), Other	Other	200	0.25	Functional ≤ 10μM
A3EZI9-2-V	Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral	Viruses	14	0.30	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)	1.80	6.18	-13.07	5	10	0	151	519.687	10	↓ MOL2 SDF SMILES Flexibase

3992480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Telaprevir Telaprevir

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Vendors

Excenen
- EX-A006
Toronto Research Chemicals
- T015652
- T015650

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	4400	0.15	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	630	0.18	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	3500	0.16	Binding ≤ 10μM
CATL2-1-E	Cathepsin L2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1350	0.17	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	300	0.19	Binding ≤ 10μM
CELA1-1-E	Elastase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.21	Binding ≤ 10μM
CMA1-1-E	Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.22	Binding ≤ 10μM
ELNE-2-E	Neutrophil Elastase (cluster #2 Of 3), Eukaryotic	Eukaryotes	8000	0.15	Binding ≤ 10μM
Z50643-1-O	Hepatitis C Virus (cluster #1 Of 2), Other	Other	44	0.21	Binding ≤ 10μM
Z50643-5-O	Hepatitis C Virus (cluster #5 Of 5), Other	Other	9600	0.14	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)	2.76	8.42	-16.9	4	13	0	180	679.863	14	↓ MOL2 SDF SMILES Flexibase

5608787

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAN2-1-E	Calpain 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	104	0.30	Binding ≤ 10μM
CATB-1-E	Cathepsin B (cluster #1 Of 6), Eukaryotic	Eukaryotes	70	0.30	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
CATL2-1-E	Cathepsin L2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	11.54	-52.19	2	7	-1	108	445.495	11	↓ MOL2 SDF SMILES Flexibase

3954923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Balicatib Balicatib

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Vendors

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	61	0.34	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.40	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	503	0.29	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	2900	0.26	Binding ≤ 10μM
Z100727-1-O	A20 (Sarcoma B-lymphocytes) (cluster #1 Of 1), Other	Other	6180	0.24	Functional ≤ 10μM
Z100750-1-O	Osteoclasts (cluster #1 Of 1), Other	Other	97	0.33	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)	2.87	-2.16	-52.34	3	7	1	89	412.558	7	↓ MOL2 SDF SMILES Flexibase

4535621

Analogs

4535624
4535614
4535619

Draw Identity 99% 90% 80% 70%

Popular Name: Z-phe-leu-oh Z-phe-leu-oh

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Vendors

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	18	0.36	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.42	Binding ≤ 10μM
CATL2-1-E	Cathepsin L2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	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)	3.67	-1.23	-52.82	2	7	-1	107	411.478	11	↓ MOL2 SDF SMILES Flexibase

1534489

Analogs

1996112

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	-13.99	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

3993799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: L006235 L006235

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Vendors

Tractus
- TRA0048763

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	17	0.33	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	6300	0.22	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	790	0.26	Binding ≤ 10μM
Z100727-1-O	A20 (Sarcoma B-lymphocytes) (cluster #1 Of 1), Other	Other	6200	0.22	Functional ≤ 10μM
Z100750-1-O	Osteoclasts (cluster #1 Of 1), Other	Other	5	0.35	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)	2.72	-3.23	-54.88	3	8	1	102	467.619	6	↓ MOL2 SDF SMILES Flexibase

2384806

Analogs

1576130

Draw Identity 99% 90% 80% 70%

Popular Name: Z-Phe-Ala Z-Phe-Ala

Find On: PubMed — Wikipedia — Google

Vendors

And 10 More

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	45	0.38	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	16	0.40	Binding ≤ 10μM
CATL2-1-E	Cathepsin L2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.40	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)	2.36	-2.18	-43.82	2	7	-1	107	369.397	9	↓ MOL2 SDF SMILES Flexibase

42893657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MK-0822 MK-0822

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- API0004753

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	1050	0.23	Binding ≤ 10μM
CATF-1-E	Cathepsin F (cluster #1 Of 1), Eukaryotic	Eukaryotes	795	0.24	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.35	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	4843	0.21	Binding ≤ 10μM
CATL2-1-E	Cathepsin L2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	762	0.24	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	60	0.28	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)	3.96	8.66	-25.86	2	6	0	99	525.568	10	↓ MOL2 SDF SMILES Flexibase

3927825

Analogs

14806389
14806393
14806397
14806401
25724383

Draw Identity 99% 90% 80% 70%

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Vendors

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	7560	0.27	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	3090	0.29	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)	-1.63	-4.95	-59.22	2	9	-1	131	382.437	9	↓ MOL2 SDF SMILES Flexibase

25667985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Vendors

Sigma Aldrich (Building Blocks)
- C9109|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	680	0.25	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	510	0.26	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)	5.50	11.63	-17.98	2	6	0	85	462.521	12	↓ MOL2 SDF SMILES Flexibase

43075785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N/A N/A

Find On: PubMed — Wikipedia — Google

Vendors

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	6310	0.26	Binding ≤ 10μM
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	3162	0.28	Binding ≤ 10μM
CATL1-1-E	Cathepsin L (cluster #1 Of 5), Eukaryotic	Eukaryotes	13	0.39	Binding ≤ 10μM
CATL2-1-E	Cathepsin L2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.33	Binding ≤ 10μM
CATS-2-E	Cathepsin S (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.30	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)	3.10	7.43	-16.98	2	7	0	100	401.898	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	5.07	-42.14	1	7	-1	106	400.89	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = CATL1-1-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 'CATL1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CATL1-1-E&target.type=B10&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', {
        "target.name": "CATL1-1-E",        
        "target.type": "B10"        

    });
</script>